From 9b0f8a0c5510b493cd912f726f26a494a61c815a Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 12 May 2017 11:43:30 -0600 Subject: [PATCH 001/158] First commit for the SPIN package. Changes to come: -Exchange interaction computation to check (loop on neighbors), -Temperature/random fluctuations to correct (effects too strong), -Physical results to check, -Add final interactions (DMI, ME, Dipolar), -Compute spin temperature (Nurdin and Ma formslisms), -Work on MPI parallelization, -Ewald sums to implement (see with Stan's pakage), -See for prefered magnetic axis (Mitchell's idea), --- src/SPIN/atom_vec_spin.cpp | 934 +++++++++++++++++++++++++++++++++ src/SPIN/atom_vec_spin.h | 90 ++++ src/SPIN/compute_spin.cpp | 134 +++++ src/SPIN/compute_spin.h | 67 +++ src/SPIN/fix_force_spin.cpp | 229 ++++++++ src/SPIN/fix_force_spin.h | 86 +++ src/SPIN/fix_langevin_spin.cpp | 204 +++++++ src/SPIN/fix_langevin_spin.h | 106 ++++ src/SPIN/fix_nve_spin.cpp | 211 ++++++++ src/SPIN/fix_nve_spin.h | 76 +++ src/SPIN/pair_spin.cpp | 339 ++++++++++++ src/SPIN/pair_spin.h | 75 +++ src/atom.cpp | 12 +- src/atom.h | 7 + src/dump_custom.cpp | 147 +++++- src/dump_custom.h | 5 + src/set.cpp | 90 +++- src/verlet.cpp | 3 + 18 files changed, 2801 insertions(+), 14 deletions(-) create mode 100644 src/SPIN/atom_vec_spin.cpp create mode 100644 src/SPIN/atom_vec_spin.h create mode 100644 src/SPIN/compute_spin.cpp create mode 100644 src/SPIN/compute_spin.h create mode 100644 src/SPIN/fix_force_spin.cpp create mode 100644 src/SPIN/fix_force_spin.h create mode 100644 src/SPIN/fix_langevin_spin.cpp create mode 100644 src/SPIN/fix_langevin_spin.h create mode 100644 src/SPIN/fix_nve_spin.cpp create mode 100644 src/SPIN/fix_nve_spin.h create mode 100755 src/SPIN/pair_spin.cpp create mode 100755 src/SPIN/pair_spin.h diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp new file mode 100644 index 0000000000..6d12a7d4e3 --- /dev/null +++ b/src/SPIN/atom_vec_spin.cpp @@ -0,0 +1,934 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "atom_vec_spin.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) +{ + molecular = 0; + mass_type = 1; + + comm_x_only = 0; + comm_f_only = 1; + size_forward = 6; + size_reverse = 3; + size_border = 11; + size_velocity = 3; + size_data_atom = 9; + size_data_vel = 4; + xcol_data = 4; + + forceclearflag = 1; + atom->mumag_flag = atom->sp_flag = 1; + //atom->rmass_flag = 1; +} + + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by a chunk + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecSpin::grow(int n) +{ + if (n == 0) grow_nmax(); + else nmax = n; + atom->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + tag = memory->grow(atom->tag,nmax,"atom:tag"); + type = memory->grow(atom->type,nmax,"atom:type"); + mask = memory->grow(atom->mask,nmax,"atom:mask"); + image = memory->grow(atom->image,nmax,"atom:image"); + x = memory->grow(atom->x,nmax,3,"atom:x"); + v = memory->grow(atom->v,nmax,3,"atom:v"); + f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); + //Allocating mag. quantities + mumag = memory->grow(atom->mumag,nmax,"atom:mumag"); + sp = memory->grow(atom->sp,nmax,4,"atom:sp"); + fm = memory->grow(atom->fm,nmax*comm->nthreads,3,"atom:fm"); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecSpin::grow_reset() +{ + tag = atom->tag; type = atom->type; + mask = atom->mask; image = atom->image; + x = atom->x; v = atom->v; f = atom->f; + mumag = atom->mumag; sp = atom->sp; fm = atom->fm; +} + + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecSpin::copy(int i, int j, int delflag) +{ + tag[j] = tag[i]; + type[j] = type[i]; + mask[j] = mask[i]; + image[j] = image[i]; + x[j][0] = x[i][0]; + x[j][1] = x[i][1]; + x[j][2] = x[i][2]; + v[j][0] = v[i][0]; + v[j][1] = v[i][1]; + v[j][2] = v[i][2]; + + mumag[j] = mumag[i]; + sp[j][0] = sp[i][0]; + sp[j][1] = sp[i][1]; + sp[j][2] = sp[i][2]; + sp[j][3] = sp[i][3]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_comm_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpin::unpack_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpin::unpack_comm_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::unpack_comm_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_reverse(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = f[i][0]; + buf[m++] = f[i][1]; + buf[m++] = f[i][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpin::unpack_reverse(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + f[j][0] += buf[m++]; + f[j][1] += buf[m++]; + f[j][2] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_border_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpin::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + mumag[i] = buf[m++]; + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); + +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpin::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + mumag[i] = buf[m++]; + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); + +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::unpack_border_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + mumag[i] = buf[m++]; + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; + } + + return m; +} + +/* ---------------------------------------------------------------------- + pack all atom quantities for shipping to another proc + xyz must be 1st 3 values, so that comm::exchange can test on them +------------------------------------------------------------------------- */ + +int AtomVecSpin::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + + buf[m++] = mumag[i]; + buf[m++] = sp[i][0]; + buf[m++] = sp[i][1]; + buf[m++] = sp[i][2]; + buf[m++] = sp[i][3]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + + mumag[nlocal] = buf[m++]; + sp[nlocal][0] = buf[m++]; + sp[nlocal][1] = buf[m++]; + sp[nlocal][2] = buf[m++]; + sp[nlocal][3] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecSpin::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = 16 * nlocal; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecSpin::pack_restart(int i, double *buf) +{ + int m = 1; + + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + + buf[m++] = mumag[i]; + buf[m++] = sp[i][0]; + buf[m++] = sp[i][1]; + buf[m++] = sp[i][2]; + buf[m++] = sp[i][3]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecSpin::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + + mumag[nlocal] = buf[m++]; + sp[nlocal][0] = buf[m++]; + sp[nlocal][1] = buf[m++]; + sp[nlocal][2] = buf[m++]; + sp[nlocal][3] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (buf[0]) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecSpin::create_atom(int itype, double *coord) +{ + + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = 0; + type[nlocal] = itype; + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + mask[nlocal] = 1; + image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + mumag[nlocal] = 0.0; + sp[nlocal][0] = 0.0; + sp[nlocal][1] = 0.0; + sp[nlocal][2] = 0.0; + sp[nlocal][3] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = ATOTAGINT(values[0]); + type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + mumag[nlocal] = atof(values[2]); + + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + + sp[nlocal][0] = atof(values[6]); + sp[nlocal][1] = atof(values[7]); + sp[nlocal][2] = atof(values[8]); + sp[nlocal][3] = sqrt(sp[nlocal][0]*sp[nlocal][0] + + sp[nlocal][1]*sp[nlocal][1] + + sp[nlocal][2]*sp[nlocal][2]); + + image[nlocal] = imagetmp; + + mask[nlocal] = 1; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack hybrid quantities from one line in Atoms section of data file + initialize other atom quantities for this sub-style +------------------------------------------------------------------------- */ + +int AtomVecSpin::data_atom_hybrid(int nlocal, char **values) +{ + mumag[nlocal] = atof(values[0]); + sp[nlocal][0] = atof(values[1]); + sp[nlocal][1] = atof(values[2]); + sp[nlocal][2] = atof(values[3]); + sp[nlocal][3] = sqrt(sp[nlocal][0]*sp[nlocal][0] + + sp[nlocal][1]*sp[nlocal][1] + + sp[nlocal][2]*sp[nlocal][2]); + + return 4; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecSpin::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(tag[i]).d; + buf[i][1] = ubuf(type[i]).d; + buf[i][2] = mumag[i]; + buf[i][3] = x[i][0]; + buf[i][4] = x[i][1]; + buf[i][5] = x[i][2]; + buf[i][6] = sp[i][0]; + buf[i][7] = sp[i][1]; + buf[i][8] = sp[i][2]; + buf[i][9] = ubuf((image[i] & IMGMASK) - IMGMAX).d; + buf[i][10] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][11] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; + } +} + +/* ---------------------------------------------------------------------- + pack hybrid atom info for data file +------------------------------------------------------------------------- */ + +int AtomVecSpin::pack_data_hybrid(int i, double *buf) +{ + buf[0] = mumag[i]; + buf[1] = sp[i][0]; + buf[2] = sp[i][1]; + buf[3] = sp[i][2]; + + return 4; +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecSpin::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,TAGINT_FORMAT \ + " %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e " + "%-1.16e %d %d %d\n", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4], + buf[i][5],buf[i][6],buf[i][7],buf[i][8], + (int) ubuf(buf[i][9]).i,(int) ubuf(buf[i][10]).i, + (int) ubuf(buf[i][11]).i); +} + +/* ---------------------------------------------------------------------- + write hybrid atom info to data file +------------------------------------------------------------------------- */ + +int AtomVecSpin::write_data_hybrid(FILE *fp, double *buf) +{ + fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3]); + return 4; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecSpin::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); + + if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); + if (atom->memcheck("mumag")) bytes += memory->usage(mumag,nmax); + if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4); + + return bytes; +} + +//Test force clear in spin +void AtomVecSpin::force_clear(int n, size_t nbytes) +{ + memset(&atom->fm[0][0],0,3*nbytes); +} + + diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h new file mode 100644 index 0000000000..f4b13926f0 --- /dev/null +++ b/src/SPIN/atom_vec_spin.h @@ -0,0 +1,90 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(spin,AtomVecSpin) + +#else + +#ifndef LMP_ATOM_VEC_SPIN_H +#define LMP_ATOM_VEC_SPIN_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecSpin : public AtomVec { + public: + AtomVecSpin(class LAMMPS *); + void grow(int); + void grow_reset(); + void copy(int, int, int); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + int pack_comm_hybrid(int, int *, double *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int unpack_comm_hybrid(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + int pack_border_hybrid(int, int *, double *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int unpack_border_hybrid(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, imageint, char **); + int data_atom_hybrid(int, char **); + void pack_data(double **); + int pack_data_hybrid(int, double *); + void write_data(FILE *, int, double **); + int write_data_hybrid(FILE *, double *); + bigint memory_usage(); + + //Test force clear + void force_clear(int, size_t); + + + private: + tagint *tag; + int *type,*mask; + imageint *image; + double **x,**v,**f; //MD quantities: position, velocity and force + double *mumag,**sp, **fm; //Magnetic quantities: mu, spin direction, magnetic force + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp new file mode 100644 index 0000000000..9ff12ac3dd --- /dev/null +++ b/src/SPIN/compute_spin.cpp @@ -0,0 +1,134 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "compute_spin.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "domain.h" +#include "memory.h" +#include "error.h" +#include "math_special.h" + +using namespace LAMMPS_NS; +using namespace MathSpecial; + +/* ---------------------------------------------------------------------- */ + +ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), mag(NULL) +{ + if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); + + vector_flag = 1; + size_vector = 5; + extvector = 0; + + init(); + + allocate(); + +} + +/* ---------------------------------------------------------------------- */ + +ComputeSpin::~ComputeSpin() +{ + memory->destroy(mag); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSpin::init() +{ +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSpin::compute_vector() +{ + int i, index; + + invoked_vector = update->ntimestep; + + countsp = countsptot = 0.0; + mag[0] = mag[1] = mag[2] = mag[3] = 0.0; + magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0; + magenergy = magenergytot = 0.0; + + double **x = atom->x; + int *mask = atom->mask; + int *type = atom->type; + imageint *image = atom->image; + double *mumag = atom->mumag; + double **sp = atom->sp; + double **fm = atom->fm; + + int nlocal = atom->nlocal; + + // compute total magnetization + for (i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (atom->mumag_flag && atom->sp_flag) { + mag[0] += sp[i][0]; + mag[1] += sp[i][1]; + mag[2] += sp[i][2]; + countsp++; + } + } + else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); + } + + MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&countsp,&countsptot,1,MPI_DOUBLE,MPI_SUM,world); + + double scale = 1.0/countsptot; + magtot[0] *= scale; + magtot[1] *= scale; + magtot[2] *= scale; + magtot[3] = sqrt(square(magtot[0])+square(magtot[1])+square(magtot[2])); + + // compute total magnetic energy + for (i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (atom->mumag_flag && atom->sp_flag) { + magenergy += mumag[i]*sp[i][0]*fm[i][0]; + magenergy += mumag[i]*sp[i][1]*fm[i][1]; + magenergy += mumag[i]*sp[i][2]*fm[i][2]; + } + else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); + } + } + + MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); + + vector[0] = magtot[0]; + vector[1] = magtot[1]; + vector[2] = magtot[2]; + vector[3] = magtot[3]; + vector[4] = magenergytot; +} + +/* ---------------------------------------------------------------------- + free and reallocate arrays +------------------------------------------------------------------------- */ + +void ComputeSpin::allocate() +{ + memory->destroy(mag); + memory->create(mag,4,"compute/spin:mag"); + memory->create(magtot,5,"compute/spin:mag"); + vector = magtot; +} + diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h new file mode 100644 index 0000000000..c4011d5ded --- /dev/null +++ b/src/SPIN/compute_spin.h @@ -0,0 +1,67 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(compute/spin,ComputeSpin) + +#else + +#ifndef LMP_COMPUTE_SPIN_H +#define LMP_COMPUTE_SPIN_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeSpin : public Compute { + public: + ComputeSpin(class LAMMPS *, int, char **); + ~ComputeSpin(); + void init(); + void compute_vector(); + + private: + double *mag; + double *magtot; + double magenergy; + double magenergytot; + int countsp; + int countsptot; + int usecenter; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Chunk/atom compute does not exist for compute compute/spin + +Self-explanatory. + +E: Compute compute/spin does not use chunk/atom compute + +The style of the specified compute is not chunk/atom. + +*/ diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp new file mode 100644 index 0000000000..0163b32eb9 --- /dev/null +++ b/src/SPIN/fix_force_spin.cpp @@ -0,0 +1,229 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "fix_force_spin.h" +#include "atom.h" +#include "update.h" +#include "domain.h" +#include "respa.h" +#include "modify.h" +#include "input.h" +#include "variable.h" +#include "math_const.h" +#include "error.h" +#include "force.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +enum{ZEEMAN,ANISOTROPY}; +enum{CONSTANT,EQUAL}; + +/* ---------------------------------------------------------------------- */ + +FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +{ + + if (narg < 7) error->all(FLERR,"Illegal fix spin command"); + // 7 arguments for a force/spin fix command: + //(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) + + //Magnetic interactions only coded for cartesian coordinates + + dynamic_group_allow = 1; + scalar_flag = 1; + global_freq = 1; + extscalar = 1; + respa_level_support = 1; + ilevel_respa = 0; + + magstr = NULL; + magfieldstyle = CONSTANT; + + H_field = 0.0; + Hx = Hy = Hz = 0.0; + Ka = 0.0; + Kax = Kay = Kaz = 0.0; + + if (strcmp(arg[3],"zeeman") == 0) { + if (narg != 8) error->all(FLERR,"Illegal fix zeeman command"); + style = ZEEMAN; + H_field = force->numeric(FLERR,arg[4]); + Hx = force->numeric(FLERR,arg[5]); + Hy = force->numeric(FLERR,arg[6]); + Hz = force->numeric(FLERR,arg[7]); + magfieldstyle = CONSTANT; + } else if (strcmp(arg[3],"anisotropy") == 0) { + if (narg != 8) error->all(FLERR,"Illegal fix anisotropy command"); + style = ANISOTROPY; + Ka = force->numeric(FLERR,arg[4]); + Kax = force->numeric(FLERR,arg[5]); + Kay = force->numeric(FLERR,arg[6]); + Kaz = force->numeric(FLERR,arg[7]); + } else error->all(FLERR,"Illegal fix force/spin command"); + + //printf("test field in creator: H=%g, Hx=%g, Hy=%g, Hz=%g \n",H_field,Hx,Hy,Hz); + + degree2rad = MY_PI/180.0; + time_origin = update->ntimestep; + + eflag = 0; + emag = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +FixForceSpin::~FixForceSpin() +{ + delete [] magstr; +} + +/* ---------------------------------------------------------------------- */ + +int FixForceSpin::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= THERMO_ENERGY; + mask |= POST_FORCE_RESPA; + return mask; +} + + +/* ---------------------------------------------------------------------- */ + +void FixForceSpin::init() +{ + double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) + double mub = 5.78901e-5; //in eV/T + double gyro = mub/hbar; //in rad.THz/T + + H_field *= gyro; //in rad.THz + Ka /= hbar; //in rad.THz + + if (strstr(update->integrate_style,"respa")) { + ilevel_respa = ((Respa *) update->integrate)->nlevels-1; + if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa); + } + + // check variables + if (magstr) { + magvar = input->variable->find(magstr); + if (magvar < 0) + error->all(FLERR,"Variable name for fix magnetic field does not exist"); + if (!input->variable->equalstyle(magvar)) + error->all(FLERR,"Variable for fix magnetic field is invalid style"); + } + + varflag = CONSTANT; + if (magfieldstyle != CONSTANT) varflag = EQUAL; + + // set magnetic field components once and for all + if (varflag == CONSTANT) set_magneticforce(); + +} + +/* ---------------------------------------------------------------------- */ + +void FixForceSpin::setup(int vflag) +{ + if (strstr(update->integrate_style,"verlet")) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa); + post_force_respa(vflag,ilevel_respa,0); + ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixForceSpin::post_force(int vflag) +{ + // update gravity due to variables + if (varflag != CONSTANT) { + modify->clearstep_compute(); + modify->addstep_compute(update->ntimestep + 1); + set_magneticforce(); //Update value of the mag. field if time-dependent + } + + double **x = atom->x; + double **sp = atom->sp; + double *mumag = atom->mumag; + double **fm = atom->fm; + int nlocal = atom->nlocal; + double scalar; + + eflag = 0; + emag = 0.0; + + if (style == ZEEMAN) { + for (int i = 0; i < nlocal; i++) { + fm[i][0] += mumag[i]*xmag; + fm[i][1] += mumag[i]*ymag; + fm[i][2] += mumag[i]*zmag; + // emag -= (sp[i][0]*xmag + sp[i][1]*ymag + sp[i][2]*zmag); + } + } + if (style == ANISOTROPY) { + for (int i = 0; i < nlocal; i++) { + scalar = Kax*sp[i][0] + Kay*sp[i][1] + Kaz*sp[i][2]; + fm[i][0] -= Ka*scalar*Kax; + fm[i][1] -= Ka*scalar*Kay; + fm[i][2] -= Ka*scalar*Kaz; + //emag -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); + } + } + //printf("test force. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); + //printf("Field force compute, fm[0][2]=%g \n",fm[0][2]); +} + +/* ---------------------------------------------------------------------- */ + +void FixForceSpin::post_force_respa(int vflag, int ilevel, int iloop) +{ + if (ilevel == ilevel_respa) post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ +//No acceleration for magnetic EOM, only a "magnetic force" +//(keeping set_magneticforce in case of time--dependent mag. field implementation) + +void FixForceSpin::set_magneticforce() +{ + if (style == ZEEMAN) { + xmag = H_field*Hx; + ymag = H_field*Hy; + zmag = H_field*Hz; + } +} + + +/* ---------------------------------------------------------------------- + potential energy in magnetic field +------------------------------------------------------------------------- */ + +double FixForceSpin::compute_scalar() +{ + // only sum across procs one time + if (eflag == 0) { + MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world); + eflag = 1; + } + return emag_all; +} diff --git a/src/SPIN/fix_force_spin.h b/src/SPIN/fix_force_spin.h new file mode 100644 index 0000000000..75805a7734 --- /dev/null +++ b/src/SPIN/fix_force_spin.h @@ -0,0 +1,86 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(force/spin,FixForceSpin) + +#else + +#ifndef LMP_FIX_FORCE_SPIN_H +#define LMP_FIX_FORCE_SPIN_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixForceSpin : public Fix { + friend class FixPour; + + public: + FixForceSpin(class LAMMPS *, int, char **); + ~FixForceSpin(); + int setmask(); + void init(); + void setup(int); + virtual void post_force(int); + virtual void post_force_respa(int, int, int); + double compute_scalar(); + + protected: + int style; + + double xmag, ymag, zmag; //Magnetic force + double degree2rad; + int ilevel_respa; + int time_origin; + int eflag; + double emag, emag_all; + + int varflag; + int magfieldstyle; + int magvar; + char *magstr; + + double H_field; //Zeeman field intensity and direction + double Hx, Hy, Hz; + + double Ka; //Magnetic anisotropy intensity and direction + double Kax, Kay, Kaz; + + void set_magneticforce(); + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Variable name for fix force/spin does not exist + +Self-explanatory. + +E: Variable for fix force/spin is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp new file mode 100644 index 0000000000..ee8f5c1c49 --- /dev/null +++ b/src/SPIN/fix_langevin_spin.cpp @@ -0,0 +1,204 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally + Aidan Thompson (SNL) GJF formulation +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "fix_langevin_spin.h" +#include "math_extra.h" +#include "atom.h" +#include "atom_vec_ellipsoid.h" +#include "force.h" +#include "update.h" +#include "modify.h" +#include "compute.h" +#include "domain.h" +#include "region.h" +#include "respa.h" +#include "comm.h" +#include "input.h" +#include "variable.h" +#include "random_mars.h" +#include "memory.h" +#include "error.h" +#include "group.h" +#include "math_const.h" +#include "random_park.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), id_temp(NULL), random(NULL) +{ + if (narg != 7) error->all(FLERR,"Illegal fix langevin/spin command"); + + dynamic_group_allow = 1; + scalar_flag = 1; + global_freq = 1; + extscalar = 1; + nevery = 1; + + temp = force->numeric(FLERR,arg[3]); + alpha_t = force->numeric(FLERR,arg[4]); + alpha_l = force->numeric(FLERR,arg[5]); + seed = force->inumeric(FLERR,arg[6]); + + if (alpha_t < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); + if (alpha_l < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); + if (seed <= 0) error->all(FLERR,"Illegal fix langevin/spin seed must be > 0"); + + // initialize Marsaglia RNG with processor-unique seed + //random = new RanMars(lmp,seed + comm->me); + random = new RanPark(lmp,seed + comm->me); + +} + +/* ---------------------------------------------------------------------- */ + +FixLangevinSpin::~FixLangevinSpin() +{ + delete random; +} + +/* ---------------------------------------------------------------------- */ + +int FixLangevinSpin::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + mask |= END_OF_STEP; + mask |= THERMO_ENERGY; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixLangevinSpin::init() +{ + // warn if any fix comes after this one + int after = 0; + int flag_force = 0; + int flag_lang = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp("force/spin",modify->fix[i]->style)==0) flag_force = MAX(flag_force,i); + if (strcmp("langevin/spin",modify->fix[i]->style)==0) flag_lang = i; + } + if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin should come after all other spin fixes"); + + dts = update->dt; + Gil_factor = alpha_t/(1.0+(alpha_t)*(alpha_t)); + + double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) + double kb = force->boltz; + D = (MY_2PI*Gil_factor*kb*temp)/hbar/dts; + sigma = sqrt(D); +} + +/* ---------------------------------------------------------------------- */ + +void FixLangevinSpin::setup(int vflag) +{ + if (strstr(update->integrate_style,"verlet")) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); + post_force_respa(vflag,nlevels_respa-1,0); + ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixLangevinSpin::post_force(int vflag) +{ + double **sp = atom->sp; + double **fm = atom->fm; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + double sx, sy, sz; + double fmx, fmy, fmz; + double cpx, cpy, cpz; + double rx, ry, rz; + + // apply transverse magnetic damping to spins + // add the damping to the effective field + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + sx = sp[i][0];//Getting Mag. and Mag. force components + sy = sp[i][1]; + sz = sp[i][2]; + + fmx = fm[i][0]; + fmy = fm[i][1]; + fmz = fm[i][2]; + + cpx = fmy*sz - fmz*sy;//Computing cross product + cpy = fmz*sx - fmx*sz; + cpz = fmx*sy - fmy*sx; + + fmx -= alpha_t*cpx;//Taking the damping value away + fmy -= alpha_t*cpy; + fmz -= alpha_t*cpz; + + fm[i][0] = fmx; + fm[i][1] = fmy; + fm[i][2] = fmz; + } + + //printf("test damping. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); + //apply thermal effects + //add random field to fm + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + rx = sigma*random->gaussian();//Drawing random distributions + ry = sigma*random->gaussian(); + rz = sigma*random->gaussian(); + + //rx = sigma*(random->uniform() - 0.5); + //ry = sigma*(random->uniform() - 0.5); + //rz = sigma*(random->uniform() - 0.5); + + fm[i][0] += rx;//Adding random field + fm[i][1] += ry; + fm[i][2] += rz; + + fm[i][0] *= Gil_factor;//Multiplying by Gilbert's prefactor + fm[i][1] *= Gil_factor; + fm[i][2] *= Gil_factor; + + } + //printf("test rand var: %g, sigma=%g \n",(random->uniform()-0.5),sigma); + //printf("test rand var: %g, sigma=%g \n",random->gaussian(),sigma); + //printf("test random 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); + //printf("test dt: %g, sigma=%g \n",dts,random->gaussian(),sigma); +} + +/* ---------------------------------------------------------------------- */ + +void FixLangevinSpin::post_force_respa(int vflag, int ilevel, int iloop) +{ + if (ilevel == nlevels_respa-1) post_force(vflag); +} + diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h new file mode 100644 index 0000000000..ffd94745e2 --- /dev/null +++ b/src/SPIN/fix_langevin_spin.h @@ -0,0 +1,106 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(langevin/spin,FixLangevinSpin) + +#else + +#ifndef LMP_FIX_LANGEVIN_SPIN_H +#define LMP_FIX_LANGEVIN_SPIN_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixLangevinSpin : public Fix { + public: + FixLangevinSpin(class LAMMPS *, int, char **); + virtual ~FixLangevinSpin(); + int setmask(); + void init(); + void setup(int); + virtual void post_force(int); + void post_force_respa(int, int, int); + + protected: + //First mag. quantities + int transv_damp_flag, long_damp_flag; //Flags for transverse or longitudinal mag. dampings + double alpha_t, alpha_l; //Transverse and long. damping value + double dts,temp,D,sigma;//timestep, temp, noise + double Gil_factor;//Gilbert's prefactor + + char *id_temp; + class Compute *temperature; + + int nlevels_respa; + //class RanMars *random; + class RanPark *random; + int seed; + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix langevin period must be > 0.0 + +The time window for temperature relaxation must be > 0 + +W: Energy tally does not account for 'zero yes' + +The energy removed by using the 'zero yes' flag is not accounted +for in the energy tally and thus energy conservation cannot be +monitored in this case. + + +E: Variable for fix langevin is invalid style + +It must be an equal-style variable. + + +E: Cannot zero Langevin force of 0 atoms + +The group has zero atoms, so you cannot request its force +be zeroed. + +E: Fix langevin variable returned negative temperature + +Self-explanatory. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Group for fix_modify temp != fix group + +The fix_modify command is specifying a temperature computation that +computes a temperature on a different group of atoms than the fix +itself operates on. This is probably not what you want to do. + +*/ diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp new file mode 100644 index 0000000000..4b9597e988 --- /dev/null +++ b/src/SPIN/fix_nve_spin.cpp @@ -0,0 +1,211 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "fix_nve_spin.h" +//#include "fix_damping_spin.h" +#include "atom.h" +#include "atom_vec.h" +#include "update.h" +#include "respa.h" +#include "force.h" +#include "error.h" +#include "math_vector.h" +#include "math_extra.h" +#include "math_const.h" +#include "modify.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; +using namespace MathExtra; + +enum{NONE,SPIN}; + +/* ---------------------------------------------------------------------- */ + +FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : + FixNVE(lmp, narg, arg) +{ + + if (narg < 3) error->all(FLERR,"Illegal fix nve/spin command"); + + time_integrate = 1; + + extra = NONE; + + int iarg = 2; + if (strcmp(arg[iarg],"nve/spin") == 0) { + if (iarg+1 > narg) error->all(FLERR,"Illegal fix nve/spin command"); + extra = SPIN; + } + + // error checks + if (extra == SPIN && !atom->mumag_flag) + error->all(FLERR,"Fix nve/spin requires spin attribute mumag"); + +} + +/* ---------------------------------------------------------------------- */ + +void FixNVESpin::init() +{ + FixNVE::init(); + + dts = update->dt; + + /*int idamp; + for (idamp = 0; idamp < modify->nfix; idamp++) + if (strstr(modify->fix[idamp]->style,"damping/spin")) break; + if (idamp == modify->nfix) + error->all(FLERR,"Integration of spin systems requires use of fix damping (set damping to 0.0 for NVE)"); + + lockspindamping = (FixSpinDamping *) modify->fix[idamp]; + alpha_t = lockspindamping->get_damping(0); + */ +} + +/* ---------------------------------------------------------------------- */ + +void FixNVESpin::initial_integrate(int vflag) +{ + double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; + double cp[3],g[3]; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double *rmass = atom->rmass; + double *mass = atom->mass; + double **sp = atom->sp; + double **fm = atom->fm; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + int *type = atom->type; + int *mask = atom->mask; + + // update half v all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + } + } + + // update half x for all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + x[i][0] += 0.5 * dtv * v[i][0]; + x[i][1] += 0.5 * dtv * v[i][1]; + x[i][2] += 0.5 * dtv * v[i][2]; + } + } + + // update sp for all particles + if (extra == SPIN) { + // Advance spins + //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) + if (sp[i][3] > 0.0) { + + cp[0] = cp[1] = cp[2] = 0.0; + g[0] = g[1] = g[2] = 0.0; + fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]); + fmsq = sqrt(fm2); + energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]); + + cp[0] = fm[i][1]*sp[i][2]-fm[i][2]*sp[i][1]; + cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2]; + cp[2] = fm[i][0]*sp[i][1]-fm[i][1]*sp[i][0]; + + //cp[0] = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; + //cp[1] = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; + //cp[2] = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; + + g[0] = sp[i][0]+cp[0]*dts; + g[1] = sp[i][1]+cp[1]*dts; + g[2] = sp[i][2]+cp[2]*dts; + + g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts*dts; + g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts*dts; + g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts*dts; + + g[0] /= (1+(fmsq*dts*0.5)*(fmsq*dts*0.5)); + g[1] /= (1+(fmsq*dts*0.5)*(fmsq*dts*0.5)); + g[2] /= (1+(fmsq*dts*0.5)*(fmsq*dts*0.5)); + + sp[i][0] = g[0]; + sp[i][1] = g[1]; + sp[i][2] = g[2]; + + //Renormalization (may not be necessary) + msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; + scale = 1.0/sqrt(msq); + sp[i][0] *= scale; + sp[i][1] *= scale; + sp[i][2] *= scale; + + // printf("test fix integ. 1;i=%d, fx=%g, fy=%g, fz=%g \n",i,fm[i][0],fm[i][1],fm[i][2]); + + //printf("test fix integ.; i=%d, sx=%g, sy=%g, sz=%g, norm=%g \n",i,sp[i][0],sp[i][1],sp[i][2],scale); + } + } + + //printf("test fix integ. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); +} + + +/* ---------------------------------------------------------------------- */ + +void FixNVESpin::final_integrate() +{ + double dtfm,msq,scale,fm2,fmsq,energy; + double cp[3],g[3]; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double *rmass = atom->rmass; + double *mass = atom->mass; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + int *type = atom->type; + int *mask = atom->mask; + + // update half x for all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + x[i][0] += 0.5 * dtv * v[i][0]; + x[i][1] += 0.5 * dtv * v[i][1]; + x[i][2] += 0.5 * dtv * v[i][2]; + } + } + + // update half v for all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + } + } + +} diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h new file mode 100644 index 0000000000..55fffa7fb0 --- /dev/null +++ b/src/SPIN/fix_nve_spin.h @@ -0,0 +1,76 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(nve/spin,FixNVESpin) + +#else + +#ifndef LMP_FIX_NVE_SPIN_H +#define LMP_FIX_NVE_SPIN_H + +#include "fix_nve.h" + +namespace LAMMPS_NS { + +class FixNVESpin : public FixNVE { + friend class FixSpinDamping; + + public: + FixNVESpin(class LAMMPS *, int, char **); + virtual ~FixNVESpin() {} + void init(); + virtual void initial_integrate(int); + virtual void final_integrate(); + + protected: + int extra; + double dts; + double alpha_t; + + private: + class FixSpinDamping *lockspindamping; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix nve/sphere requires atom style sphere + +Self-explanatory. + +E: Fix nve/sphere update dipole requires atom attribute mu + +An atom style with this attribute is needed. + +E: Fix nve/sphere requires extended particles + +This fix can only be used for particles of a finite size. + +E: Fix nve/sphere dlm must be used with update dipole + +The DLM algorithm can only be used in conjunction with update dipole. + + +*/ diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp new file mode 100755 index 0000000000..975dcfc012 --- /dev/null +++ b/src/SPIN/pair_spin.cpp @@ -0,0 +1,339 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "pair_spin.h" +#include "atom.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "comm.h" +#include "force.h" +#include "memory.h" +#include "math_const.h" +#include "error.h" +#include "update.h" +#include + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; +} + +/* ---------------------------------------------------------------------- */ + +PairSpin::~PairSpin() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cut_spin_exchange); + memory->destroy(cut_spin_dipolar); + memory->destroy(J_1); + memory->destroy(J_2); + memory->destroy(J_2); + + memory->destroy(cutsq); + + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSpin::compute(int eflag, int vflag) +{ + + double **x = atom->x; + double **fm = atom->fm; + double *mumag = atom->mumag; + double **sp = atom->sp; + int *type = atom->type; + + int i,j,ii,jj,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,fmix,fmiy,fmiz,fmjx,fmjy,fmjz,omx,omy,omz; + double rsq,rd,delx,dely,delz; + int *ilist,*jlist,*numneigh,**firstneigh; + double cut, Jex, ra; + + double evdwl,ecoul; + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // Pair spin computations + // Loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + //Exchange interaction + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance + rd = sqrt(rsq); //Inter-atomic distance + cut = cut_spin_exchange_global; + + if (rd <= cut) { + itype = type[i]; + jtype = type[j]; + fmix = fmiy = fmiz = 0.0; + fmjx = fmjy = fmjz = 0.0; + + ra = (rd/J_3[itype][jtype])*(rd/J_3[itype][jtype]); + Jex = 4.0*J_1[itype][jtype]*ra; + Jex *= (1.0-J_2[itype][jtype]*ra); + Jex *= exp(-ra); + Jex *= mumag[ii]*mumag[jj]; + + fmix = Jex*sp[j][0]; + fmiy = Jex*sp[j][1]; + fmiz = Jex*sp[j][2]; + + //fmjx = Jex*sp[i][0]; + //fmjy = Jex*sp[i][1]; + //fmjz = Jex*sp[i][2]; + } + + fm[i][0] += fmix; + fm[i][1] += fmiy; + fm[i][2] += fmiz; + + //fm[j][0] += fmjx; + //fm[j][1] += fmjy; + //fm[j][2] += fmjz; + } + } + //printf("vals exchange: Jx=%g, Jy=%g, Jz=%g \n",fm[0][0],fm[0][1],fm[0][2]); + //printf("test exchange. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairSpin::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cut_spin_exchange,n+1,n+1,"pair:cut_spin_exchange"); + memory->create(cut_spin_dipolar,n+1,n+1,"pair:cut_spin_dipolar"); + memory->create(J_1,n+1,n+1,"pair:J_1"); + memory->create(J_2,n+1,n+1,"pair:J_2"); + memory->create(J_3,n+1,n+1,"pair:J_3"); + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpin::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); + + if (strcmp(update->unit_style,"electron") == 0) + error->all(FLERR,"Cannot (yet) use 'electron' units with spins"); + + cut_spin_exchange_global = force->numeric(FLERR,arg[0]); + + if (narg == 1) cut_spin_dipolar_global = cut_spin_exchange_global; + else cut_spin_dipolar_global = force->numeric(FLERR,arg[1]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_spin_exchange[i][j] = cut_spin_exchange_global; + cut_spin_dipolar[i][j] = cut_spin_dipolar_global; + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpin::coeff(int narg, char **arg) +{ + + if (narg != 5) + error->all(FLERR,"Incorrect number of args for pair spin coefficients"); + if (!allocated) allocate(); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double J1 = force->numeric(FLERR,arg[2]); + double J2 = force->numeric(FLERR,arg[3]); + double J3 = force->numeric(FLERR,arg[4]); + + double hbar = force->hplanck/MY_2PI; + J1 /= hbar; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + J_1[i][j] = J1; + J_2[i][j] = J2; + J_3[i][j] = J3; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args for spinpair coefficients"); + + //Simple (Anti)Ferromagnetic exchange for now. + //Check if Jex [][] still works for Ferrimagnetic exchange + +} + + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpin::init_style() +{ + if (!atom->sp_flag || !atom->mumag_flag) + error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + + neighbor->request(this,instance_me); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpin::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_spin_exchange_global; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpin::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&J_1[i][j],sizeof(double),1,fp); + fwrite(&J_2[i][j],sizeof(double),1,fp); + fwrite(&J_3[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpin::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&J_1[i][j],sizeof(double),1,fp); + fread(&J_2[i][j],sizeof(double),1,fp); + fread(&J_2[i][j],sizeof(double),1,fp); + fread(&cut_spin_exchange[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&J_1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J_2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J_3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world); + } + } +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpin::write_restart_settings(FILE *fp) +{ + fwrite(&cut_spin_exchange_global,sizeof(double),1,fp); + fwrite(&cut_spin_dipolar_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpin::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_spin_exchange_global,sizeof(double),1,fp); + fread(&cut_spin_dipolar_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_spin_exchange_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_dipolar_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h new file mode 100755 index 0000000000..abdc1978c1 --- /dev/null +++ b/src/SPIN/pair_spin.h @@ -0,0 +1,75 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(pair/spin,PairSpin) + +#else + +#ifndef LMP_PAIR_SPIN_H +#define LMP_PAIR_SPIN_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairSpin : public Pair { + public: + PairSpin(class LAMMPS *); + virtual ~PairSpin(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + + protected: + double cut_spin_exchange_global, cut_spin_dipolar_global; //Global cutting distance + double **cut_spin_exchange; //cutting distance for each exchange interaction + double **cut_spin_dipolar; //cutting distance for the dipolar interaction + + double **J_1, **J_2, **J_3; //coefficients for computing the exchange interaction Jij + //J1 is an energy (in eV), J2 is adim and J3 is a distance (in Ang) + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_style command + +Self-explanatory. + +E: Cannot (yet) use 'electron' units with spins + +This feature is not yet supported. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair spin requires atom attributes sp, mumag + +The atom style defined does not have these attributes. + +*/ diff --git a/src/atom.cpp b/src/atom.cpp index ae36a8884b..a847719e7e 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -98,6 +98,10 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) rho = drho = e = de = cv = NULL; vest = NULL; + // USER-SPIN + mumag = NULL; + sp = fm = NULL; + // USER-DPD uCond = uMech = uChem = uCG = uCGnew = NULL; @@ -167,6 +171,9 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) omega_flag = torque_flag = angmom_flag = 0; radius_flag = rmass_flag = 0; ellipsoid_flag = line_flag = tri_flag = body_flag = 0; + + //Magnetic flags + sp_flag = mumag_flag = 0; vfrac_flag = 0; spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0; @@ -421,6 +428,9 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix) radius_flag = rmass_flag = 0; ellipsoid_flag = line_flag = tri_flag = body_flag = 0; + //Magnetic flags + sp_flag = mumag_flag = 0; + vfrac_flag = 0; spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0; cs_flag = csforce_flag = vforce_flag = etag_flag = 0; @@ -494,7 +504,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag) AtomVecCreator avec_creator = (*avec_map)[style]; return avec_creator(lmp); } - + //printf("test entries function: %s, %d, %d \n ",style, trysuffix, &sflag); error->all(FLERR,"Unknown atom style"); return NULL; } diff --git a/src/atom.h b/src/atom.h index abfa6e5eb5..8e7f9811ac 100644 --- a/src/atom.h +++ b/src/atom.h @@ -61,6 +61,10 @@ class Atom : protected Pointers { double *radius,*rmass; int *ellipsoid,*line,*tri,*body; + // SPIN package + double *mumag, **sp; + double **fm; + // PERI package double *vfrac,*s0; @@ -146,6 +150,9 @@ class Atom : protected Pointers { int rho_flag,e_flag,cv_flag,vest_flag; int dpd_flag,edpd_flag,tdpd_flag; + //USER-SPIN package + int mumag_flag,sp_flag; + // USER-SMD package int smd_flag; diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 34ab218204..04ffc3b29b 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -41,6 +41,7 @@ enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS, IX,IY,IZ, VX,VY,VZ,FX,FY,FZ, Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER, + MUMAG,SPX,SPY,SPZ,SP, OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ, TQX,TQY,TQZ, COMPUTE,FIX,VARIABLE,INAME,DNAME}; @@ -83,8 +84,8 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) : pack_choice = new FnPtrPack[nfield]; vtype = new int[nfield]; - memory->create(field2index,nfield,"dump:field2index"); - memory->create(argindex,nfield,"dump:argindex"); + field2index = new int[nfield]; + argindex = new int[nfield]; buffer_allow = 1; buffer_flag = 1; @@ -201,8 +202,8 @@ DumpCustom::~DumpCustom() delete [] pack_choice; delete [] vtype; - memory->destroy(field2index); - memory->destroy(argindex); + delete [] field2index; + delete [] argindex; delete [] idregion; memory->destroy(thresh_array); @@ -245,15 +246,11 @@ DumpCustom::~DumpCustom() for (int i = 1; i <= ntypes; i++) delete [] typenames[i]; delete [] typenames; - if(vformat) { - for (int i = 0; i < size_one; i++) delete [] vformat[i]; - delete [] vformat; - } + for (int i = 0; i < size_one; i++) delete [] vformat[i]; + delete [] vformat; - if(format_column_user) { - for (int i = 0; i < size_one; i++) delete [] format_column_user[i]; - delete [] format_column_user; - } + for (int i = 0; i < size_one; i++) delete [] format_column_user[i]; + delete [] format_column_user; delete [] columns; } @@ -857,6 +854,36 @@ int DumpCustom::count() for (i = 0; i < nlocal; i++) dchoose[i] = 2.0*radius[i]; ptr = dchoose; nstride = 1; + } else if (thresh_array[ithresh] == MUMAG) {//Magnetic properties + if (!atom->mumag_flag) + error->all(FLERR, + "Threshold for an atom property that isn't allocated"); + ptr = atom->mumag; + nstride = 1; + } else if (thresh_array[ithresh] == SPX) { + if (!atom->sp_flag) + error->all(FLERR, + "Threshold for an atom property that isn't allocated"); + ptr = &atom->sp[0][0]; + nstride = 4; + } else if (thresh_array[ithresh] == SPY) { + if (!atom->sp_flag) + error->all(FLERR, + "Threshold for an atom property that isn't allocated"); + ptr = &atom->sp[0][1]; + nstride = 4; + } else if (thresh_array[ithresh] == SPZ) { + if (!atom->sp_flag) + error->all(FLERR, + "Threshold for an atom property that isn't allocated"); + ptr = &atom->sp[0][2]; + nstride = 4; + } else if (thresh_array[ithresh] == SP) { + if (!atom->sp_flag) + error->all(FLERR, + "Threshold for an atom property that isn't allocated"); + ptr = &atom->sp[0][3]; + nstride = 4; } else if (thresh_array[ithresh] == OMEGAX) { if (!atom->omega_flag) error->all(FLERR, @@ -1285,6 +1312,35 @@ int DumpCustom::parse_fields(int narg, char **arg) pack_choice[i] = &DumpCustom::pack_mu; vtype[i] = DOUBLE; + } else if (strcmp(arg[iarg],"mumag") == 0) {//Magnetic properties + if (!atom->mumag_flag) + error->all(FLERR,"Dumping an atom property that isn't allocated"); + pack_choice[i] = &DumpCustom::pack_mumag; + vtype[i] = DOUBLE; + } else if (strcmp(arg[iarg],"spx") == 0) { + strcpy(arg[iarg],"vx"); + if (!atom->sp_flag) + error->all(FLERR,"Dumping an atom property that isn't allocated"); + pack_choice[i] = &DumpCustom::pack_spx; + vtype[i] = DOUBLE; + } else if (strcmp(arg[iarg],"spy") == 0) { + strcpy(arg[iarg],"vy"); + if (!atom->sp_flag) + error->all(FLERR,"Dumping an atom property that isn't allocated"); + pack_choice[i] = &DumpCustom::pack_spy; + vtype[i] = DOUBLE; + } else if (strcmp(arg[iarg],"spz") == 0) { + strcpy(arg[iarg],"vz"); + if (!atom->sp_flag) + error->all(FLERR,"Dumping an atom property that isn't allocated"); + pack_choice[i] = &DumpCustom::pack_spz; + vtype[i] = DOUBLE; + } else if (strcmp(arg[iarg],"sp") == 0) { + if (!atom->sp_flag) + error->all(FLERR,"Dumping an atom property that isn't allocated"); + pack_choice[i] = &DumpCustom::pack_sp; + vtype[i] = DOUBLE; + } else if (strcmp(arg[iarg],"radius") == 0) { if (!atom->radius_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); @@ -1787,6 +1843,13 @@ int DumpCustom::modify_param(int narg, char **arg) else if (strcmp(arg[1],"muy") == 0) thresh_array[nthresh] = MUY; else if (strcmp(arg[1],"muz") == 0) thresh_array[nthresh] = MUZ; else if (strcmp(arg[1],"mu") == 0) thresh_array[nthresh] = MU; + + //Magnetic quantities + else if (strcmp(arg[1],"mumag") == 0) thresh_array[nthresh] = MUMAG; + else if (strcmp(arg[1],"spx") == 0) thresh_array[nthresh] = SPX; + else if (strcmp(arg[1],"spy") == 0) thresh_array[nthresh] = SPY; + else if (strcmp(arg[1],"spz") == 0) thresh_array[nthresh] = SPZ; + else if (strcmp(arg[1],"sp") == 0) thresh_array[nthresh] = SP; else if (strcmp(arg[1],"radius") == 0) thresh_array[nthresh] = RADIUS; else if (strcmp(arg[1],"diameter") == 0) thresh_array[nthresh] = DIAMETER; @@ -2701,6 +2764,66 @@ void DumpCustom::pack_mu(int n) } } +/* ---------------------------------------------------------------------- */ +//Magnetic quantities +void DumpCustom::pack_mumag(int n) +{ + double *mumag = atom->mumag; + + for (int i = 0; i < nchoose; i++) { + buf[n] = mumag[clist[i]]; + n += size_one; + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustom::pack_spx(int n) +{ + double **sp = atom->sp; + + for (int i = 0; i < nchoose; i++) { + buf[n] = sp[clist[i]][0]; + n += size_one; + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustom::pack_spy(int n) +{ + double **sp = atom->sp; + + for (int i = 0; i < nchoose; i++) { + buf[n] = sp[clist[i]][1]; + n += size_one; + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustom::pack_spz(int n) +{ + double **sp = atom->sp; + + for (int i = 0; i < nchoose; i++) { + buf[n] = sp[clist[i]][2]; + n += size_one; + } +} + +/* ---------------------------------------------------------------------- */ + +void DumpCustom::pack_sp(int n) +{ + double **sp = atom->sp; + + for (int i = 0; i < nchoose; i++) { + buf[n] = sp[clist[i]][3]; + n += size_one; + } +} + /* ---------------------------------------------------------------------- */ void DumpCustom::pack_radius(int n) diff --git a/src/dump_custom.h b/src/dump_custom.h index 1420d69b9b..c96148f275 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -178,6 +178,11 @@ class DumpCustom : public Dump { void pack_muy(int); void pack_muz(int); void pack_mu(int); + void pack_mumag(int); //Magnetic quantities + void pack_spx(int); + void pack_spy(int); + void pack_spz(int); + void pack_sp(int); void pack_radius(int); void pack_diameter(int); diff --git a/src/set.cpp b/src/set.cpp index 77cae4cb09..6758b74445 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -44,7 +44,7 @@ using namespace MathConst; enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT}; enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI, - DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA, + DIPOLE,DIPOLE_RANDOM,SPIN,SPIN_RANDOM,QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA, DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER, MESO_E,MESO_CV,MESO_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY, SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME}; @@ -215,6 +215,34 @@ void Set::command(int narg, char **arg) setrandom(DIPOLE_RANDOM); iarg += 3; + } else if (strcmp(arg[iarg],"spin") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal set command"); + if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1); + else dvalue = force->numeric(FLERR,arg[iarg+1]); + if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) varparse(arg[iarg+2],2); + else xvalue = force->numeric(FLERR,arg[iarg+2]); + if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) varparse(arg[iarg+3],3); + else yvalue = force->numeric(FLERR,arg[iarg+3]); + if (strstr(arg[iarg+4],"v_") == arg[iarg+4]) varparse(arg[iarg+4],4); + else zvalue = force->numeric(FLERR,arg[iarg+4]); + if (!atom->sp_flag) + error->all(FLERR,"Cannot set this attribute for this atom style"); + set(SPIN); + iarg += 5; + + } else if (strcmp(arg[iarg],"spin/random") == 0) { + if (iarg+3 > narg) error->all(FLERR,"Illegal set command"); + ivalue = force->inumeric(FLERR,arg[iarg+1]); + dvalue = force->numeric(FLERR,arg[iarg+2]); + if (!atom->sp_flag) + error->all(FLERR,"Cannot set this attribute for this atom style"); + if (ivalue <= 0) + error->all(FLERR,"Invalid random number seed in set command"); + if (dvalue <= 0.0) + error->all(FLERR,"Invalid dipole length in set command"); + setrandom(SPIN_RANDOM); + iarg += 3; + } else if (strcmp(arg[iarg],"quat") == 0) { if (iarg+5 > narg) error->all(FLERR,"Illegal set command"); if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) varparse(arg[iarg+1],1); @@ -821,6 +849,21 @@ void Set::set(int keyword) mu[i][2]*mu[i][2]); } + // set magnetic moments + + else if (keyword == SPIN) { + double **sp = atom->sp; + double *mumag = atom->mumag; + double sp_norm = sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue); + sp[i][0] = xvalue/sp_norm; + sp[i][1] = yvalue/sp_norm; + sp[i][2] = zvalue/sp_norm; + sp[i][3] = sqrt(sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1] + + sp[i][2]*sp[i][2]); //Should be 1 for atomic spins + mumag[i] = sp_norm; + } + + // set quaternion orientation of ellipsoid or tri or body particle // set quaternion orientation of ellipsoid or tri or body particle // enforce quat rotation vector in z dir for 2d systems @@ -981,6 +1024,51 @@ void Set::setrandom(int keyword) } } + + // set spin moments to random orientations in 3d or 2d + // spin length is fixed to unity + + } else if (keyword == SPIN_RANDOM) { + double **sp = atom->sp; + double *mumag = atom->mumag; + int nlocal = atom->nlocal; + + double sp_sq,scale; + + if (domain->dimension == 3) { + for (i = 0; i < nlocal; i++) + if (select[i]) { + random->reset(seed,x[i]); + sp[i][0] = random->uniform() - 0.5; + sp[i][1] = random->uniform() - 0.5; + sp[i][2] = random->uniform() - 0.5; + sp_sq = sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1] + sp[i][2]*sp[i][2]; + scale = 1.0/sqrt(sp_sq); + sp[i][0] *= scale; + sp[i][1] *= scale; + sp[i][2] *= scale; + sp[i][3] = sqrt(sp_sq); + mumag[i] = dvalue; + count++; + } + + } else { + for (i = 0; i < nlocal; i++) + if (select[i]) { + random->reset(seed,x[i]); + sp[i][0] = random->uniform() - 0.5; + sp[i][1] = random->uniform() - 0.5; + sp[i][2] = 0.0; + sp_sq = sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1]; + scale = 1.0/sqrt(sp_sq); + sp[i][0] *= scale; + sp[i][1] *= scale; + sp[i][3] = sqrt(sp_sq); + mumag[i] = dvalue; + count++; + } + } + // set quaternions to random orientations in 3d and 2d } else if (keyword == QUAT_RANDOM) { diff --git a/src/verlet.cpp b/src/verlet.cpp index 019f3f2f05..7bac6d7647 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -75,6 +75,7 @@ void Verlet::init() torqueflag = extraflag = 0; if (atom->torque_flag) torqueflag = 1; if (atom->avec->forceclearflag) extraflag = 1; + if (atom->mumag_flag) extraflag = 1; // orthogonal vs triclinic simulation box @@ -385,6 +386,8 @@ void Verlet::force_clear() if (nbytes) { memset(&atom->f[0][0],0,3*nbytes); + //test memset for fm + //memset(&atom->fm[0][0],0,3*nbytes); if (torqueflag) memset(&atom->torque[0][0],0,3*nbytes); if (extraflag) atom->avec->force_clear(0,nbytes); } From bf18d842734e550bfd5a395bad98627efcf0200b Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 15 May 2017 08:02:16 -0600 Subject: [PATCH 002/158] Same commit, with input (mag. cobalt) and vmd files --- in.cobalt | 95 ++++++++++++++++++++++++++++++++++++++++++++++++++++ vmd_nano.vmd | 79 +++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 174 insertions(+) create mode 100644 in.cobalt create mode 100644 vmd_nano.vmd diff --git a/in.cobalt b/in.cobalt new file mode 100644 index 0000000000..dcb70e4a62 --- /dev/null +++ b/in.cobalt @@ -0,0 +1,95 @@ +################### +#######Init######## +################### + +clear +#setting units. default: lj(unitless). Others: metal(Ang, picosecs, eV, ...), real(Ang, femtosecs, Kcal/mol, ...), ... +units metal + +#setting dimension of the system (N=2 or 3) +dimension 3 + +#setting boundary conditions. (p for periodic, f for fixed, ...) +boundary p p p +#boundary f f f + +#setting atom_style, defines what can of atoms to use in simulation (atomic, molecule, angle, dipole, ...) +atom_style spin +#atom_style hybrid sphere spin + + +########################### +#######Create atoms######## +########################### + +#Lattice constant of fcc Cobalt +lattice fcc 3.54 + +#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen +#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) +region box block 0.0 2.0 0.0 2.0 0.0 2.0 + +#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. +create_box 1 box + +#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... +#Entries: atom type, +create_atoms 1 box + +#Replicating NxNxN the entire set of atoms +#replicate 1 1 1 + + +####################### +#######Settings######## +####################### + +#Setting one or more properties of one or more atoms. +#Setting mass +mass 1 1.0 +#set group all mass 1.0 +#Setting spins orientation and moment +#set group all spin/random 11 1.7 +set group all spin 1.7 0.0 1.0 0.0 + +#Magnetic exchange interaction coefficient for bulk fcc Cobalt +pair_style pair/spin 4.0 +pair_coeff * * 0.0446928 0.003496 1.4885 +#pair_coeff * * 0.0 0.003496 1.4885 + +#Fix Langevin spins (merging damping and temperature) +#Defines a cutof distance for the neighbors. +#neighbor 0.5 bin +#Magnetic field fix +fix 1 all force/spin zeeman 50 0.0 0.0 1.0 +#fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.1 0.0 0.0 1.0 + +#Fix Langevin spins (merging damping and temperature) +fix 2 all langevin/spin 0.0 0.1 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all nve/spin + +#compute total magnetization and magnetic energy +compute mag all compute/spin +fix outmag all ave/time 1 1 100 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] file mag.dat + +#Defining a computation that will be performed on a group of atoms. +#Entries: ID(user assigned), group-ID(group of atoms to peform the sim on), style(temp, pe, ...), args + +#Setting the timestep for the simulation +timestep 0.000005 + +################## +#######run######## +################## + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 100 dump_spin.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +run 10 + + diff --git a/vmd_nano.vmd b/vmd_nano.vmd new file mode 100644 index 0000000000..4ba4cb3841 --- /dev/null +++ b/vmd_nano.vmd @@ -0,0 +1,79 @@ +proc vmd_draw_arrow {mol start end} { + set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] + graphics $mol cylinder $start $middle radius 0.05 + graphics $mol cone $middle $end radius 0.01 color 3 +} + +proc vmd_draw_vector {args} { + set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} + # defaults + set scale 3.0 + set res 5 + set radius 0.1 + set filled yes + + if {[llength $args] < 3} { + error "wrong # args: should be $usage" + } + set mol [lindex $args 0] + set center [lindex $args 1] + set vector [lindex $args 2] + if {[llength $center] != 3 || [llength $vector] != 3} { + error "wrong type of args: should be $usage" + } + + foreach {flag value} [lrange $args 3 end] { + switch -glob $flag { + scale {set scale $value} + res* {set res $value} + rad* {set radius $value} + fill* {set filled $value} + default {error "unknown option '$flag': should be $usage" } + } + } + + set vechalf [vecscale [expr $scale * 0.5] $vector] + return [list \ + [graphics $mol color yellow]\ + [graphics $mol cylinder [vecsub $center $vechalf]\ + [vecadd $center [vecscale 0.7 $vechalf]] \ + radius $radius resolution $res filled $filled] \ + [graphics $mol color orange]\ + [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ + [vecadd $center $vechalf] radius [expr $radius * 2.5] \ + resolution $res]] +} + +proc vmd_draw_spin {args} { + global molid + graphics $molid delete all + set frame [molinfo $molid get frame] + set natoms [molinfo $molid get numatoms] + for {set i 0} {$i < $natoms} {incr i} { + set sel [atomselect top "index $i"] +# set sel [atomselect top "index 1200"] + set coords [lindex [$sel get {x y z}] $molid] + set velocities [lindex [$sel get {vx vy vz}] $molid] + draw vector $coords $velocities + set uvx [lindex [$sel get {vx}] $molid] + set uvy [lindex [$sel get {vy}] $molid] + set uvz [lindex [$sel get {vz}] $molid] + $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] + $sel set user $uvy + #draw vector $coords {0.0 uvy 0.0} + } + #pbc box -color 3 +} + +proc enable_trace {} { + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin + } + +set molid [mol addfile {/ascldap/users/jtranch/Documents/Test_lammps_Spin3/src/dump_spin.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +scale by 0.5 +animate style Loop +enable_trace + + + From 3168704858af6073b0c890c963711b67c8c9b1ed Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 16 May 2017 08:13:20 -0600 Subject: [PATCH 003/158] For paramagnetic simulation (no pair interaction declared), the "atom_modify" command has to be used (in order to initialize the bin). example: atom_modify sort 1000 4.0 (Freq. of sorting, Cutoff distance) In order to print the actual time with the total mag., the vector associated to the mag. compute was modified. It is now: [time, Mx, My, Mz, |M|, En_mag] Optimization of the spin_compute routine: energy and mag. have been gathered in a same loop. --- in.cobalt | 21 +++++++++++---------- src/SPIN/compute_spin.cpp | 37 ++++++++++++++----------------------- src/SPIN/fix_force_spin.cpp | 2 +- vmd_nano.vmd | 2 +- 4 files changed, 27 insertions(+), 35 deletions(-) diff --git a/in.cobalt b/in.cobalt index dcb70e4a62..72fcb30faf 100644 --- a/in.cobalt +++ b/in.cobalt @@ -10,13 +10,14 @@ units metal dimension 3 #setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p p +#boundary p p p #boundary f f f #setting atom_style, defines what can of atoms to use in simulation (atomic, molecule, angle, dipole, ...) atom_style spin #atom_style hybrid sphere spin +atom_modify sort 1000 4.0 ########################### #######Create atoms######## @@ -27,7 +28,7 @@ lattice fcc 3.54 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 2.0 0.0 2.0 0.0 2.0 +region box block 0.0 1.0 0.0 1.0 0.0 1.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box @@ -50,18 +51,18 @@ mass 1 1.0 #set group all mass 1.0 #Setting spins orientation and moment #set group all spin/random 11 1.7 -set group all spin 1.7 0.0 1.0 0.0 +set group all spin 1.7 1.0 0.0 0.0 #Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 4.0 -pair_coeff * * 0.0446928 0.003496 1.4885 +#pair_style pair/spin 4.0 +#pair_coeff * * 0.0446928 0.003496 1.4885 #pair_coeff * * 0.0 0.003496 1.4885 #Fix Langevin spins (merging damping and temperature) #Defines a cutof distance for the neighbors. #neighbor 0.5 bin #Magnetic field fix -fix 1 all force/spin zeeman 50 0.0 0.0 1.0 +fix 1 all force/spin zeeman 10 0.0 0.0 1.0 #fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.1 0.0 0.0 1.0 @@ -74,13 +75,13 @@ fix 3 all nve/spin #compute total magnetization and magnetic energy compute mag all compute/spin -fix outmag all ave/time 1 1 100 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] file mag.dat +fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] file mag.dat #Defining a computation that will be performed on a group of atoms. #Entries: ID(user assigned), group-ID(group of atoms to peform the sim on), style(temp, pe, ...), args #Setting the timestep for the simulation -timestep 0.000005 +timestep 0.00005 ################## #######run######## @@ -90,6 +91,6 @@ timestep 0.000005 dump 1 all custom 100 dump_spin.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 10 - +run 1000000 +#run 100 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 9ff12ac3dd..a91515a024 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -32,7 +32,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); vector_flag = 1; - size_vector = 5; + size_vector = 6; extvector = 0; init(); @@ -61,7 +61,7 @@ void ComputeSpin::compute_vector() int i, index; invoked_vector = update->ntimestep; - + countsp = countsptot = 0.0; mag[0] = mag[1] = mag[2] = mag[3] = 0.0; magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0; @@ -77,13 +77,16 @@ void ComputeSpin::compute_vector() int nlocal = atom->nlocal; - // compute total magnetization + // compute total magnetization and magnetic energy for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (atom->mumag_flag && atom->sp_flag) { mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; + magenergy += mumag[i]*sp[i][0]*fm[i][0]; + magenergy += mumag[i]*sp[i][1]*fm[i][1]; + magenergy += mumag[i]*sp[i][2]*fm[i][2]; countsp++; } } @@ -91,6 +94,7 @@ void ComputeSpin::compute_vector() } MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&countsp,&countsptot,1,MPI_DOUBLE,MPI_SUM,world); double scale = 1.0/countsptot; @@ -99,25 +103,12 @@ void ComputeSpin::compute_vector() magtot[2] *= scale; magtot[3] = sqrt(square(magtot[0])+square(magtot[1])+square(magtot[2])); - // compute total magnetic energy - for (i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (atom->mumag_flag && atom->sp_flag) { - magenergy += mumag[i]*sp[i][0]*fm[i][0]; - magenergy += mumag[i]*sp[i][1]*fm[i][1]; - magenergy += mumag[i]*sp[i][2]*fm[i][2]; - } - else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); - } - } - - MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); - - vector[0] = magtot[0]; - vector[1] = magtot[1]; - vector[2] = magtot[2]; - vector[3] = magtot[3]; - vector[4] = magenergytot; + vector[0] = invoked_vector*update->dt; + vector[1] = magtot[0]; + vector[2] = magtot[1]; + vector[3] = magtot[2]; + vector[4] = magtot[3]; + vector[5] = magenergytot; } /* ---------------------------------------------------------------------- @@ -129,6 +120,6 @@ void ComputeSpin::allocate() memory->destroy(mag); memory->create(mag,4,"compute/spin:mag"); memory->create(magtot,5,"compute/spin:mag"); - vector = magtot; + memory->create(vector,6,"compute/spin:vector"); } diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index 0163b32eb9..b33d0f019b 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -189,7 +189,7 @@ void FixForceSpin::post_force(int vflag) //emag -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); } } - //printf("test force. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); + printf("test force. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); //printf("Field force compute, fm[0][2]=%g \n",fm[0][2]); } diff --git a/vmd_nano.vmd b/vmd_nano.vmd index 4ba4cb3841..a8d7db503c 100644 --- a/vmd_nano.vmd +++ b/vmd_nano.vmd @@ -70,7 +70,7 @@ proc enable_trace {} { trace variable vmd_frame([molinfo top]) w vmd_draw_spin } -set molid [mol addfile {/ascldap/users/jtranch/Documents/Test_lammps_Spin3/src/dump_spin.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] scale by 0.5 animate style Loop enable_trace From af45d55b3ff4ac106d7ec84383bff21970d9d7df Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 19 May 2017 13:24:40 -0600 Subject: [PATCH 004/158] Added: - For Paramag. simulations, the option "atom_modify" has to be set ex: atom_modify sort 1000 4.0 (Freq,Dist). - Actual time is now printed (c_mag[0] in compute_spin) - Value of Gilbert's damping corrected - Now even results for SD/Lammps comp. in purely paramg. or aniso. situations - Pack and unpack reverse needed corrections (f only was set, not fm) - Spin temperature is now computed (data c_mag[7] in spin_compute) To do: - Fcc with p p p bc is still not working - If Zeeman/Aniso force not defined, error => to be removed - Add DMI and ME (see if new file or add in the exchange file) --- in.cobalt | 32 ++++++------- src/SPIN/atom_vec_spin.cpp | 34 ++++++++++---- src/SPIN/compute_spin.cpp | 31 ++++++++++--- src/SPIN/compute_spin.h | 4 ++ src/SPIN/fix_force_spin.cpp | 22 +++++---- src/SPIN/fix_langevin_spin.cpp | 11 +++-- src/SPIN/fix_nve_spin.cpp | 17 ++----- src/SPIN/pair_spin.cpp | 83 ++++++++++++++++++++++++---------- src/set.cpp | 2 +- 9 files changed, 154 insertions(+), 82 deletions(-) diff --git a/in.cobalt b/in.cobalt index 72fcb30faf..06b5508fde 100644 --- a/in.cobalt +++ b/in.cobalt @@ -10,14 +10,13 @@ units metal dimension 3 #setting boundary conditions. (p for periodic, f for fixed, ...) -#boundary p p p +boundary p p p #boundary f f f #setting atom_style, defines what can of atoms to use in simulation (atomic, molecule, angle, dipole, ...) atom_style spin -#atom_style hybrid sphere spin - -atom_modify sort 1000 4.0 +#Define sort for paramagnetic simulations (if no pair interaction) +#atom_modify sort 1000 4.0 ########################### #######Create atoms######## @@ -25,10 +24,11 @@ atom_modify sort 1000 4.0 #Lattice constant of fcc Cobalt lattice fcc 3.54 +#lattice sc 3.54 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 1.0 0.0 1.0 0.0 1.0 +region box block 0.0 3.0 0.0 3.0 0.0 3.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box @@ -50,21 +50,21 @@ create_atoms 1 box mass 1 1.0 #set group all mass 1.0 #Setting spins orientation and moment -#set group all spin/random 11 1.7 -set group all spin 1.7 1.0 0.0 0.0 +#set group all spin/random 11 1.72 +set group all spin 1.72 1.0 0.0 0.0 #Magnetic exchange interaction coefficient for bulk fcc Cobalt -#pair_style pair/spin 4.0 -#pair_coeff * * 0.0446928 0.003496 1.4885 +pair_style pair/spin 4.0 +pair_coeff * * 0.0446928 0.003496 1.4885 #pair_coeff * * 0.0 0.003496 1.4885 #Fix Langevin spins (merging damping and temperature) #Defines a cutof distance for the neighbors. #neighbor 0.5 bin #Magnetic field fix -fix 1 all force/spin zeeman 10 0.0 0.0 1.0 +fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 #fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.1 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) fix 2 all langevin/spin 0.0 0.1 0.0 21 @@ -75,22 +75,22 @@ fix 3 all nve/spin #compute total magnetization and magnetic energy compute mag all compute/spin -fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] file mag.dat +fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag.dat #Defining a computation that will be performed on a group of atoms. #Entries: ID(user assigned), group-ID(group of atoms to peform the sim on), style(temp, pe, ...), args #Setting the timestep for the simulation -timestep 0.00005 +timestep 0.000005 ################## #######run######## ################## #Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 100 dump_spin.lammpstrj type x y z spx spy spz +dump 1 all custom 50 dump_spin.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 1000000 -#run 100 +run 200000 +#run 2 diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 6d12a7d4e3..bda03f9b27 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -44,7 +44,6 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) forceclearflag = 1; atom->mumag_flag = atom->sp_flag = 1; - //atom->rmass_flag = 1; } @@ -138,6 +137,7 @@ int AtomVecSpin::pack_comm(int n, int *list, double *buf, buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; } } else { if (domain->triclinic == 0) { @@ -157,6 +157,7 @@ int AtomVecSpin::pack_comm(int n, int *list, double *buf, buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; } } return m; @@ -180,6 +181,7 @@ int AtomVecSpin::pack_comm_vel(int n, int *list, double *buf, buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; buf[m++] = v[j][0]; buf[m++] = v[j][1]; buf[m++] = v[j][2]; @@ -203,6 +205,7 @@ int AtomVecSpin::pack_comm_vel(int n, int *list, double *buf, buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; buf[m++] = v[j][0]; buf[m++] = v[j][1]; buf[m++] = v[j][2]; @@ -219,6 +222,7 @@ int AtomVecSpin::pack_comm_vel(int n, int *list, double *buf, buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; if (mask[i] & deform_groupbit) { buf[m++] = v[j][0] + dvx; buf[m++] = v[j][1] + dvy; @@ -246,6 +250,7 @@ int AtomVecSpin::pack_comm_hybrid(int n, int *list, double *buf) buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; } return m; } @@ -265,6 +270,7 @@ void AtomVecSpin::unpack_comm(int n, int first, double *buf) sp[i][0] = buf[m++]; sp[i][1] = buf[m++]; sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; } } @@ -283,6 +289,7 @@ void AtomVecSpin::unpack_comm_vel(int n, int first, double *buf) sp[i][0] = buf[m++]; sp[i][1] = buf[m++]; sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; v[i][0] = buf[m++]; v[i][1] = buf[m++]; v[i][2] = buf[m++]; @@ -301,6 +308,7 @@ int AtomVecSpin::unpack_comm_hybrid(int n, int first, double *buf) sp[i][0] = buf[m++]; sp[i][1] = buf[m++]; sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; } return m; } @@ -317,6 +325,9 @@ int AtomVecSpin::pack_reverse(int n, int first, double *buf) buf[m++] = f[i][0]; buf[m++] = f[i][1]; buf[m++] = f[i][2]; + buf[m++] = fm[i][0]; + buf[m++] = fm[i][1]; + buf[m++] = fm[i][2]; } return m; } @@ -333,6 +344,9 @@ void AtomVecSpin::unpack_reverse(int n, int *list, double *buf) f[j][0] += buf[m++]; f[j][1] += buf[m++]; f[j][2] += buf[m++]; + fm[j][0] += buf[m++]; + fm[j][1] += buf[m++]; + fm[j][2] += buf[m++]; } } @@ -855,9 +869,10 @@ void AtomVecSpin::pack_data(double **buf) buf[i][6] = sp[i][0]; buf[i][7] = sp[i][1]; buf[i][8] = sp[i][2]; - buf[i][9] = ubuf((image[i] & IMGMASK) - IMGMAX).d; - buf[i][10] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; - buf[i][11] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; + buf[i][9] = sp[i][3]; + buf[i][10] = ubuf((image[i] & IMGMASK) - IMGMAX).d; + buf[i][11] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][12] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; } } @@ -871,8 +886,9 @@ int AtomVecSpin::pack_data_hybrid(int i, double *buf) buf[1] = sp[i][0]; buf[2] = sp[i][1]; buf[3] = sp[i][2]; + buf[4] = sp[i][3]; - return 4; + return 5; } /* ---------------------------------------------------------------------- @@ -887,9 +903,9 @@ void AtomVecSpin::write_data(FILE *fp, int n, double **buf) "%-1.16e %d %d %d\n", (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, buf[i][2],buf[i][3],buf[i][4], - buf[i][5],buf[i][6],buf[i][7],buf[i][8], - (int) ubuf(buf[i][9]).i,(int) ubuf(buf[i][10]).i, - (int) ubuf(buf[i][11]).i); + buf[i][5],buf[i][6],buf[i][7],buf[i][8],buf[i][9], + (int) ubuf(buf[i][10]).i,(int) ubuf(buf[i][11]).i, + (int) ubuf(buf[i][12]).i); } /* ---------------------------------------------------------------------- @@ -898,7 +914,7 @@ void AtomVecSpin::write_data(FILE *fp, int n, double **buf) int AtomVecSpin::write_data_hybrid(FILE *fp, double *buf) { - fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3]); + fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3],buf[4]); return 4; } diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index a91515a024..9a0ba20496 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -20,9 +20,12 @@ #include "memory.h" #include "error.h" #include "math_special.h" +#include "math_const.h" +#include "force.h" using namespace LAMMPS_NS; using namespace MathSpecial; +using namespace MathConst; /* ---------------------------------------------------------------------- */ @@ -32,7 +35,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); vector_flag = 1; - size_vector = 6; + size_vector = 7; extvector = 0; init(); @@ -52,6 +55,8 @@ ComputeSpin::~ComputeSpin() void ComputeSpin::init() { + hbar = force->hplanck/MY_2PI; + kb = force->boltz; } /* ---------------------------------------------------------------------- */ @@ -59,13 +64,16 @@ void ComputeSpin::init() void ComputeSpin::compute_vector() { int i, index; - + invoked_vector = update->ntimestep; countsp = countsptot = 0.0; mag[0] = mag[1] = mag[2] = mag[3] = 0.0; magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0; - magenergy = magenergytot = 0.0; + magenergy = magenergytot = 0.0; + tempnum = tempnumtot = 0.0; + tempdenom = tempdenomtot = 0.0; + spintemperature = 0.0; double **x = atom->x; int *mask = atom->mask; @@ -74,6 +82,7 @@ void ComputeSpin::compute_vector() double *mumag = atom->mumag; double **sp = atom->sp; double **fm = atom->fm; + double tx,ty,tz; int nlocal = atom->nlocal; @@ -86,7 +95,12 @@ void ComputeSpin::compute_vector() mag[2] += sp[i][2]; magenergy += mumag[i]*sp[i][0]*fm[i][0]; magenergy += mumag[i]*sp[i][1]*fm[i][1]; - magenergy += mumag[i]*sp[i][2]*fm[i][2]; + magenergy += mumag[i]*sp[i][2]*fm[i][2]; + tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; + ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; + tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; + tempnum += tx*tx+ty*ty+tz*tz; + tempdenom += sp[i][0]*sp[i][0]+sp[i][1]*sp[i][1]+sp[i][2]*sp[i][2]; countsp++; } } @@ -95,6 +109,8 @@ void ComputeSpin::compute_vector() MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&tempdenom,&tempdenomtot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&countsp,&countsptot,1,MPI_DOUBLE,MPI_SUM,world); double scale = 1.0/countsptot; @@ -102,13 +118,16 @@ void ComputeSpin::compute_vector() magtot[1] *= scale; magtot[2] *= scale; magtot[3] = sqrt(square(magtot[0])+square(magtot[1])+square(magtot[2])); + spintemperature = hbar*tempnumtot/2.0/kb/tempdenomtot; vector[0] = invoked_vector*update->dt; vector[1] = magtot[0]; vector[2] = magtot[1]; vector[3] = magtot[2]; vector[4] = magtot[3]; - vector[5] = magenergytot; + vector[5] = magenergytot; + vector[6] = spintemperature; + } /* ---------------------------------------------------------------------- @@ -120,6 +139,6 @@ void ComputeSpin::allocate() memory->destroy(mag); memory->create(mag,4,"compute/spin:mag"); memory->create(magtot,5,"compute/spin:mag"); - memory->create(vector,6,"compute/spin:vector"); + memory->create(vector,7,"compute/spin:vector"); } diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index c4011d5ded..a20b956b01 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -36,6 +36,10 @@ class ComputeSpin : public Compute { double *magtot; double magenergy; double magenergytot; + double tempnum,tempnumtot; + double tempdenom,tempdenomtot; + double spintemperature; + double kb,hbar; int countsp; int countsptot; int usecenter; diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index b33d0f019b..e5abe3a2ca 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -77,8 +77,6 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a Kaz = force->numeric(FLERR,arg[7]); } else error->all(FLERR,"Illegal fix force/spin command"); - //printf("test field in creator: H=%g, Hx=%g, Hy=%g, Hz=%g \n",H_field,Hx,Hy,Hz); - degree2rad = MY_PI/180.0; time_origin = update->ntimestep; @@ -122,13 +120,13 @@ void FixForceSpin::init() } // check variables - if (magstr) { + if (magstr) { magvar = input->variable->find(magstr); if (magvar < 0) error->all(FLERR,"Variable name for fix magnetic field does not exist"); if (!input->variable->equalstyle(magvar)) error->all(FLERR,"Variable for fix magnetic field is invalid style"); - } + } varflag = CONSTANT; if (magfieldstyle != CONSTANT) varflag = EQUAL; @@ -177,19 +175,17 @@ void FixForceSpin::post_force(int vflag) fm[i][0] += mumag[i]*xmag; fm[i][1] += mumag[i]*ymag; fm[i][2] += mumag[i]*zmag; - // emag -= (sp[i][0]*xmag + sp[i][1]*ymag + sp[i][2]*zmag); } } if (style == ANISOTROPY) { for (int i = 0; i < nlocal; i++) { scalar = Kax*sp[i][0] + Kay*sp[i][1] + Kaz*sp[i][2]; - fm[i][0] -= Ka*scalar*Kax; - fm[i][1] -= Ka*scalar*Kay; - fm[i][2] -= Ka*scalar*Kaz; - //emag -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); + fm[i][0] += scalar*xmag; + fm[i][1] += scalar*ymag; + fm[i][2] += scalar*zmag; } } - printf("test force. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); + //printf("test force. 1;i=0, fx=%g, fy=%g, fz=%g, mumag=%g \n",fm[0][0],fm[0][1],fm[0][2],mumag[0]); //printf("Field force compute, fm[0][2]=%g \n",fm[0][2]); } @@ -211,6 +207,12 @@ void FixForceSpin::set_magneticforce() ymag = H_field*Hy; zmag = H_field*Hz; } + if (style == ANISOTROPY) { + xmag = 2.0*Ka*Kax; + ymag = 2.0*Ka*Kay; + zmag = 2.0*Ka*Kaz; + } + } diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index ee8f5c1c49..c22f224f59 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -107,7 +107,7 @@ void FixLangevinSpin::init() if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin should come after all other spin fixes"); dts = update->dt; - Gil_factor = alpha_t/(1.0+(alpha_t)*(alpha_t)); + Gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) double kb = force->boltz; @@ -166,8 +166,8 @@ void FixLangevinSpin::post_force(int vflag) fm[i][1] = fmy; fm[i][2] = fmz; } - - //printf("test damping. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); + + //printf("test damping. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); //apply thermal effects //add random field to fm for (int i = 0; i < nlocal; i++) @@ -183,12 +183,15 @@ void FixLangevinSpin::post_force(int vflag) fm[i][0] += rx;//Adding random field fm[i][1] += ry; fm[i][2] += rz; - + fm[i][0] *= Gil_factor;//Multiplying by Gilbert's prefactor fm[i][1] *= Gil_factor; fm[i][2] *= Gil_factor; } + + //printf("test langevin 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); + //printf("test rand var: %g, sigma=%g \n",(random->uniform()-0.5),sigma); //printf("test rand var: %g, sigma=%g \n",random->gaussian(),sigma); //printf("test random 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 4b9597e988..f156f76c8a 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -15,7 +15,6 @@ #include #include #include "fix_nve_spin.h" -//#include "fix_damping_spin.h" #include "atom.h" #include "atom_vec.h" #include "update.h" @@ -121,9 +120,7 @@ void FixNVESpin::initial_integrate(int vflag) // Advance spins //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) - if (sp[i][3] > 0.0) { - + if (mask[i] & groupbit) { cp[0] = cp[1] = cp[2] = 0.0; g[0] = g[1] = g[2] = 0.0; fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]); @@ -134,10 +131,6 @@ void FixNVESpin::initial_integrate(int vflag) cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2]; cp[2] = fm[i][0]*sp[i][1]-fm[i][1]*sp[i][0]; - //cp[0] = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; - //cp[1] = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; - //cp[2] = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; - g[0] = sp[i][0]+cp[0]*dts; g[1] = sp[i][1]+cp[1]*dts; g[2] = sp[i][2]+cp[2]*dts; @@ -146,9 +139,9 @@ void FixNVESpin::initial_integrate(int vflag) g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts*dts; g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts*dts; - g[0] /= (1+(fmsq*dts*0.5)*(fmsq*dts*0.5)); - g[1] /= (1+(fmsq*dts*0.5)*(fmsq*dts*0.5)); - g[2] /= (1+(fmsq*dts*0.5)*(fmsq*dts*0.5)); + g[0] /= (1+0.25*fm2*dts*dts); + g[1] /= (1+0.25*fm2*dts*dts); + g[2] /= (1+0.25*fm2*dts*dts); sp[i][0] = g[0]; sp[i][1] = g[1]; @@ -161,7 +154,7 @@ void FixNVESpin::initial_integrate(int vflag) sp[i][1] *= scale; sp[i][2] *= scale; - // printf("test fix integ. 1;i=%d, fx=%g, fy=%g, fz=%g \n",i,fm[i][0],fm[i][1],fm[i][2]); + //printf("test fix integ. 1;i=%d, fx=%g, fy=%g, fz=%g \n",i,fm[i][0],fm[i][1],fm[i][2]); //printf("test fix integ.; i=%d, sx=%g, sy=%g, sz=%g, norm=%g \n",i,sp[i][0],sp[i][1],sp[i][2],scale); } diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 975dcfc012..a2c75cbc90 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -41,14 +41,13 @@ PairSpin::~PairSpin() { if (allocated) { memory->destroy(setflag); + memory->destroy(cut_spin_exchange); memory->destroy(cut_spin_dipolar); memory->destroy(J_1); memory->destroy(J_2); memory->destroy(J_2); - memory->destroy(cutsq); - } } @@ -56,23 +55,24 @@ PairSpin::~PairSpin() void PairSpin::compute(int eflag, int vflag) { - + int i,j,ii,jj,inum,jnum,itype,jtype; + double evdwl,ecoul; + double xtmp,ytmp,ztmp,fmix,fmiy,fmiz,fmjx,fmjy,fmjz,omx,omy,omz; + double cut, Jex, ra; + double rsq,rd,delx,dely,delz; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + double **x = atom->x; double **fm = atom->fm; double *mumag = atom->mumag; double **sp = atom->sp; int *type = atom->type; - - int i,j,ii,jj,inum,jnum,itype,jtype; - double xtmp,ytmp,ztmp,fmix,fmiy,fmiz,fmjx,fmjy,fmjz,omx,omy,omz; - double rsq,rd,delx,dely,delz; - int *ilist,*jlist,*numneigh,**firstneigh; - double cut, Jex, ra; - - double evdwl,ecoul; - evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; inum = list->inum; ilist = list->ilist; @@ -81,6 +81,7 @@ void PairSpin::compute(int eflag, int vflag) // Pair spin computations // Loop over neighbors of my atoms + for (ii = 0; ii < inum; ii++) { i = ilist[ii]; xtmp = x[i][0]; @@ -88,10 +89,21 @@ void PairSpin::compute(int eflag, int vflag) ztmp = x[i][2]; jlist = firstneigh[i]; jnum = numneigh[i]; - + + //printf(":::::::Loop for atom numb. %d, jnum=%d ::::::: \n",i,jnum); + + //printf("Test print real atom: i=%d, sx=%g, sy=%g, sz=%g \n",i,sp[i][0],sp[i][1],sp[i][2]); + //printf("Test print real atom: i=%d, rx=%g, ry=%g, rz=%g \n",i,x[i][0],x[i][1],x[i][2]); + + int testcount=0; + //Exchange interaction for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; + j &= NEIGHMASK; + + fmix = fmiy = fmiz = 0.0; + fmjx = fmjy = fmjz = 0.0; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; @@ -103,8 +115,6 @@ void PairSpin::compute(int eflag, int vflag) if (rd <= cut) { itype = type[i]; jtype = type[j]; - fmix = fmiy = fmiz = 0.0; - fmjx = fmjy = fmjz = 0.0; ra = (rd/J_3[itype][jtype])*(rd/J_3[itype][jtype]); Jex = 4.0*J_1[itype][jtype]*ra; @@ -116,22 +126,47 @@ void PairSpin::compute(int eflag, int vflag) fmiy = Jex*sp[j][1]; fmiz = Jex*sp[j][2]; - //fmjx = Jex*sp[i][0]; - //fmjy = Jex*sp[i][1]; - //fmjz = Jex*sp[i][2]; + fmjx = Jex*sp[i][0]; + fmjy = Jex*sp[i][1]; + fmjz = Jex*sp[i][2]; + + + + //printf("Neighb pair: i=%d, j=%d \n",i,j); + //printf("Test print ghost/real neib atom: i=%d, j=%d, sx=%g, sy=%g, sz=%g \n",i,j,sp[j][0],sp[j][1],sp[j][2]); + //printf("Test g/r neib pair: i=%d, j=%d, rx=%g, ry=%g, rz=%g \n",i,j,x[j][0],x[j][1],x[j][2]); + //printf("Atom i: %d of type %d, Atom j: %d of type %d, \n",i,itype,j,jtype); + //printf("Exchange pair (%d,%d), Jij=%g, rij=%g \n",i,j,Jex,rd); + testcount++; } + + //printf("Test print ghost/real atom: j=%d, sx=%g, sy=%g, sz=%g \n",j,sp[j][0],sp[j][1],sp[j][2]); + //printf("Test print ghost/real atom: j=%d, rx=%g, ry=%g, rz=%g \n",j,x[j][0],x[j][1],x[j][2]); + fm[i][0] += fmix; fm[i][1] += fmiy; fm[i][2] += fmiz; - //fm[j][0] += fmjx; - //fm[j][1] += fmjy; - //fm[j][2] += fmjz; - } + if (newton_pair || j < nlocal) { + fm[j][0] += fmjx; + fm[j][1] += fmjy; + fm[j][2] += fmjz; + } + + //printf("Val fm %d: [%g,%g,%g] \n",i,fm[i][0],fm[i][1],fm[i][2]); + //printf("Val fm %d: [%g,%g,%g] \n",j,fm[j][0],fm[j][1],fm[j][2]); + + } + + + // printf("Test count %d \n",testcount); + } + //printf("New pair val: %d \n",newton_pair); //printf("vals exchange: Jx=%g, Jy=%g, Jz=%g \n",fm[0][0],fm[0][1],fm[0][2]); //printf("test exchange. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); + //printf("::::::::::::::::::::::::: End loop ::::::::::::::::::::::::\n"); if (vflag_fdotr) virial_fdotr_compute(); } diff --git a/src/set.cpp b/src/set.cpp index 6758b74445..d4f0caf68e 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -860,7 +860,7 @@ void Set::set(int keyword) sp[i][2] = zvalue/sp_norm; sp[i][3] = sqrt(sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1] + sp[i][2]*sp[i][2]); //Should be 1 for atomic spins - mumag[i] = sp_norm; + mumag[i] = dvalue; } // set quaternion orientation of ellipsoid or tri or body particle From d53def58538a1835c14428b13ea4a4064dd12456 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 26 May 2017 08:40:57 -0600 Subject: [PATCH 005/158] Field compute error apparently corrected. The issue was related to the reverse communication. To do: - Remove all checks/prints used to debug - Check all the flag set in the atom_vec_spin creator (very important for the reverse comm) - Code DMI/ME interactions - Start to work on parallel implementation of the integration --- in.cobalt | 23 +++-- src/SPIN/atom_vec_spin.cpp | 18 ++-- src/SPIN/compute_spin.cpp | 2 +- src/SPIN/fix_nve_spin.cpp | 201 +++++++++++++++++++++++++++++-------- src/SPIN/fix_nve_spin.h | 7 +- src/SPIN/pair_spin.cpp | 99 +++++++++++------- src/SPIN/pair_spin.h | 6 ++ 7 files changed, 256 insertions(+), 100 deletions(-) diff --git a/in.cobalt b/in.cobalt index 06b5508fde..1e58798c16 100644 --- a/in.cobalt +++ b/in.cobalt @@ -18,17 +18,20 @@ atom_style spin #Define sort for paramagnetic simulations (if no pair interaction) #atom_modify sort 1000 4.0 +atom_modify map array + ########################### #######Create atoms######## ########################### #Lattice constant of fcc Cobalt lattice fcc 3.54 -#lattice sc 3.54 +#lattice sc 2.50 +#lattice bcc 3.54 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 3.0 0.0 3.0 0.0 3.0 +region box block 0.0 2.0 0.0 2.0 0.0 2.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box @@ -60,20 +63,24 @@ pair_coeff * * 0.0446928 0.003496 1.4885 #Fix Langevin spins (merging damping and temperature) #Defines a cutof distance for the neighbors. -#neighbor 0.5 bin +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 0.0 bin +neigh_modify every 1 check no delay 0 #Magnetic field fix -fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 +fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 #fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) -fix 2 all langevin/spin 0.0 0.1 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.1 21 #fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix fix 3 all nve/spin #compute total magnetization and magnetic energy +#Ite Time Mx My Mz |M| Em Tm compute mag all compute/spin fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag.dat @@ -81,7 +88,7 @@ fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_ma #Entries: ID(user assigned), group-ID(group of atoms to peform the sim on), style(temp, pe, ...), args #Setting the timestep for the simulation -timestep 0.000005 +timestep 0.00005 ################## #######run######## @@ -91,6 +98,6 @@ timestep 0.000005 dump 1 all custom 50 dump_spin.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 200000 -#run 2 +run 30000 +#run 1 diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index bda03f9b27..3807ac0e56 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -30,15 +30,17 @@ using namespace LAMMPS_NS; AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) { molecular = 0; - mass_type = 1; + mass_type = 1; //check why - comm_x_only = 0; - comm_f_only = 1; - size_forward = 6; - size_reverse = 3; + //comm_x_only = 0; + comm_x_only = 1; + //comm_f_only = 1; + comm_f_only = 0; + size_forward = 7; + size_reverse = 6; size_border = 11; size_velocity = 3; - size_data_atom = 9; + size_data_atom = 9; //to check later size_data_vel = 4; xcol_data = 4; @@ -318,7 +320,6 @@ int AtomVecSpin::unpack_comm_hybrid(int n, int first, double *buf) int AtomVecSpin::pack_reverse(int n, int first, double *buf) { int i,m,last; - m = 0; last = first + n; for (i = first; i < last; i++) { @@ -337,7 +338,6 @@ int AtomVecSpin::pack_reverse(int n, int first, double *buf) void AtomVecSpin::unpack_reverse(int n, int *list, double *buf) { int i,j,m; - m = 0; for (i = 0; i < n; i++) { j = list[i]; @@ -941,9 +941,9 @@ bigint AtomVecSpin::memory_usage() return bytes; } -//Test force clear in spin void AtomVecSpin::force_clear(int n, size_t nbytes) { + memset(&atom->f[0][0],0,3*nbytes); memset(&atom->fm[0][0],0,3*nbytes); } diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 9a0ba20496..bd1b09fb44 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -125,7 +125,7 @@ void ComputeSpin::compute_vector() vector[2] = magtot[1]; vector[3] = magtot[2]; vector[4] = magtot[3]; - vector[5] = magenergytot; + vector[5] = -0.5*magenergytot*hbar; vector[6] = spintemperature; } diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index f156f76c8a..20aaf4afef 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -26,6 +26,9 @@ #include "math_const.h" #include "modify.h" +#include "pair.h" +#include "timer.h" + using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; @@ -105,7 +108,7 @@ void FixNVESpin::initial_integrate(int vflag) v[i][2] += dtfm * f[i][2]; } } - + // update half x for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -115,55 +118,168 @@ void FixNVESpin::initial_integrate(int vflag) } } + + size_t nbytes; + nbytes = sizeof(double) * nlocal; + int eflag = 3; // update sp for all particles if (extra == SPIN) { // Advance spins //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - cp[0] = cp[1] = cp[2] = 0.0; - g[0] = g[1] = g[2] = 0.0; - fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]); - fmsq = sqrt(fm2); - energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]); - - cp[0] = fm[i][1]*sp[i][2]-fm[i][2]*sp[i][1]; - cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2]; - cp[2] = fm[i][0]*sp[i][1]-fm[i][1]*sp[i][0]; - - g[0] = sp[i][0]+cp[0]*dts; - g[1] = sp[i][1]+cp[1]*dts; - g[2] = sp[i][2]+cp[2]*dts; - - g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts*dts; - g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts*dts; - g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts*dts; - - g[0] /= (1+0.25*fm2*dts*dts); - g[1] /= (1+0.25*fm2*dts*dts); - g[2] /= (1+0.25*fm2*dts*dts); - - sp[i][0] = g[0]; - sp[i][1] = g[1]; - sp[i][2] = g[2]; - - //Renormalization (may not be necessary) - msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; - scale = 1.0/sqrt(msq); - sp[i][0] *= scale; - sp[i][1] *= scale; - sp[i][2] *= scale; - - //printf("test fix integ. 1;i=%d, fx=%g, fy=%g, fz=%g \n",i,fm[i][0],fm[i][1],fm[i][2]); - //printf("test fix integ.; i=%d, sx=%g, sy=%g, sz=%g, norm=%g \n",i,sp[i][0],sp[i][1],sp[i][2],scale); - } - } +#define CONC +#if defined CONC + for (int i = 0; i < nlocal; i++){ + AdvanceSingleSpin(i,dts,sp,fm); + } +#endif + +//#define SEQ +#if defined SEQ + //advance N-1 spins to half + for (int i = 0; i < nlocal-1; i++){ + //Recomp field + atom->avec->force_clear(0,nbytes); + timer->stamp(); + modify->pre_force(vflag); + timer->stamp(Timer::PAIR); + force->pair->compute(eflag,vflag); + timer->stamp(Timer::PAIR); + modify->pre_reverse(eflag,vflag); + timer->stamp(Timer::MODIFY); + comm->reverse_comm(); + timer->stamp(Timer::COMM); + modify->post_force(vflag); + + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + + //advance N spin + //Recomp field + atom->avec->force_clear(0,nbytes); + timer->stamp(); + modify->pre_force(vflag); + timer->stamp(Timer::PAIR); + force->pair->compute(eflag,vflag); + timer->stamp(Timer::PAIR); + modify->pre_reverse(eflag,vflag); + timer->stamp(Timer::MODIFY); + comm->reverse_comm(); + timer->stamp(Timer::COMM); + modify->post_force(vflag); + + AdvanceSingleSpin(nlocal-1,dts,sp,fm); + + + //advance N-1 spins to half + for (int i = nlocal-2; i >= 0; i--){ + //Recomp field + atom->avec->force_clear(0,nbytes); + timer->stamp(); + modify->pre_force(vflag); + timer->stamp(Timer::PAIR); + force->pair->compute(eflag,vflag); + timer->stamp(Timer::PAIR); + modify->pre_reverse(eflag,vflag); + timer->stamp(Timer::MODIFY); + comm->reverse_comm(); + timer->stamp(Timer::COMM); + modify->post_force(vflag); + + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + +#endif + + } + +#define FORCE_PRINT +#if defined FORCE_PRINT + FILE* file_force=NULL; + file_force=fopen("spin_force_Lammps.dat","a"); + fprintf(file_force,"---------------------------------- \n"); + for(int i=0;inlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + int *type = atom->type; + int *mask = atom->mask; + + double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; + double cp[3],g[3]; + + cp[0] = cp[1] = cp[2] = 0.0; + g[0] = g[1] = g[2] = 0.0; + fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]); + fmsq = sqrt(fm2); + energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]); + + cp[0] = fm[i][1]*sp[i][2]-fm[i][2]*sp[i][1]; + cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2]; + cp[2] = fm[i][0]*sp[i][1]-fm[i][1]*sp[i][0]; + +//#define ALG_MA //Ma algo +#if defined ALG_MA + double A[3]; + A[0]= A[1] = A[2] = 0.0; + double xi=fmsq*dts; + double zeta=0.0; // this is because omega contains already the transverse damping + double chi=energy/fmsq; + double expo=exp(2.0*zeta); + double K1=1.0+expo+chi*(1.0-expo); + double K=2.0*exp(zeta)/K1; + double Ktrigo=1.0+0.25*xi*xi; + double cosinus=(1.0-0.25*xi*xi)/Ktrigo; //cos(xi) + double sinus=xi/Ktrigo; //sin(xi) + A[0]=K*cosinus; + A[1]=K*sinus; + A[2]=(1.0-expo+chi*(1.0+expo-2.0*exp(zeta)*cosinus))/K1; + + g[0] = A[0]*sp[i][0]+A[1]*cp[0]/fmsq+A[2]*fm[i][0]/fmsq; + g[1] = A[0]*sp[i][1]+A[1]*cp[1]/fmsq+A[2]*fm[i][0]/fmsq; + g[2] = A[0]*sp[i][2]+A[1]*cp[2]/fmsq+A[2]*fm[i][0]/fmsq; +#endif + +#define ALG_OM //Omelyan algo +#if defined ALG_OM + g[0] = sp[i][0]+cp[0]*dts; + g[1] = sp[i][1]+cp[1]*dts; + g[2] = sp[i][2]+cp[2]*dts; + + g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts*dts; + g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts*dts; + g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts*dts; + + g[0] /= (1+0.25*fm2*dts*dts); + g[1] /= (1+0.25*fm2*dts*dts); + g[2] /= (1+0.25*fm2*dts*dts); +#endif + + sp[i][0] = g[0]; + sp[i][1] = g[1]; + sp[i][2] = g[2]; + + //Renormalization (may not be necessary) + msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; + scale = 1.0/sqrt(msq); + sp[i][0] *= scale; + sp[i][1] *= scale; + sp[i][2] *= scale; + +} + /* ---------------------------------------------------------------------- */ void FixNVESpin::final_integrate() @@ -180,7 +296,7 @@ void FixNVESpin::final_integrate() if (igroup == atom->firstgroup) nlocal = atom->nfirst; int *type = atom->type; int *mask = atom->mask; - + // update half x for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -200,5 +316,4 @@ void FixNVESpin::final_integrate() v[i][2] += dtfm * f[i][2]; } } - } diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 55fffa7fb0..82e9822bf1 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -32,15 +32,16 @@ class FixNVESpin : public FixNVE { virtual ~FixNVESpin() {} void init(); virtual void initial_integrate(int); + void AdvanceSingleSpin(int, double, double **, double **); virtual void final_integrate(); protected: int extra; double dts; - double alpha_t; + //double alpha_t; - private: - class FixSpinDamping *lockspindamping; + //private: + //class FixSpinDamping *lockspindamping; }; } diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index a2c75cbc90..d684a7800d 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -78,9 +78,28 @@ void PairSpin::compute(int eflag, int vflag) ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; - + + +//#define GHOST_TAG +tagint *tag = atom->tag; + +//#define GH_PR +#if defined GH_PR + FILE* file=NULL; + file=fopen("spin_ghosts_lammps.lammpstrj","w"); + + fprintf(file,"ITEM: TIMESTEP\n"); + fprintf(file,"0.0 \n"); + fprintf(file,"ITEM: NUMBER OF ATOMS\n"); + fprintf(file,"n \n"); + fprintf(file,"ITEM: BOX BOUNDS\n"); + for(int d=0; d<3; d++) fprintf(file,"%lf %lf\n",-10.0,10.0); + fprintf(file,"ITEM: ATOMS type x y z vx vy vz\n"); +#endif + + // Pair spin computations - // Loop over neighbors of my atoms + // Loop over neighbors of my itoms for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -90,13 +109,6 @@ void PairSpin::compute(int eflag, int vflag) jlist = firstneigh[i]; jnum = numneigh[i]; - //printf(":::::::Loop for atom numb. %d, jnum=%d ::::::: \n",i,jnum); - - //printf("Test print real atom: i=%d, sx=%g, sy=%g, sz=%g \n",i,sp[i][0],sp[i][1],sp[i][2]); - //printf("Test print real atom: i=%d, rx=%g, ry=%g, rz=%g \n",i,x[i][0],x[i][1],x[i][2]); - - int testcount=0; - //Exchange interaction for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -120,7 +132,6 @@ void PairSpin::compute(int eflag, int vflag) Jex = 4.0*J_1[itype][jtype]*ra; Jex *= (1.0-J_2[itype][jtype]*ra); Jex *= exp(-ra); - Jex *= mumag[ii]*mumag[jj]; fmix = Jex*sp[j][0]; fmiy = Jex*sp[j][1]; @@ -129,46 +140,62 @@ void PairSpin::compute(int eflag, int vflag) fmjx = Jex*sp[i][0]; fmjy = Jex*sp[i][1]; fmjz = Jex*sp[i][2]; +#if defined GH_PR + fprintf(file,"%d %lf %lf %lf %lf %lf %lf\n",j,x[j][0],x[j][1],x[j][2],sp[j][0],sp[j][1],sp[j][2]); +#endif - - - //printf("Neighb pair: i=%d, j=%d \n",i,j); - //printf("Test print ghost/real neib atom: i=%d, j=%d, sx=%g, sy=%g, sz=%g \n",i,j,sp[j][0],sp[j][1],sp[j][2]); - //printf("Test g/r neib pair: i=%d, j=%d, rx=%g, ry=%g, rz=%g \n",i,j,x[j][0],x[j][1],x[j][2]); - //printf("Atom i: %d of type %d, Atom j: %d of type %d, \n",i,itype,j,jtype); - //printf("Exchange pair (%d,%d), Jij=%g, rij=%g \n",i,j,Jex,rd); - testcount++; +#if defined GHOST_TAG + printf("Test print ghost/real neib atom: i=%d, j=%d, tag=%d, fx=%g, fy=%g, fz=%g \n",i,j,tag[j],fmjx,fmjy,fmjz); +#endif } - - - //printf("Test print ghost/real atom: j=%d, sx=%g, sy=%g, sz=%g \n",j,sp[j][0],sp[j][1],sp[j][2]); - //printf("Test print ghost/real atom: j=%d, rx=%g, ry=%g, rz=%g \n",j,x[j][0],x[j][1],x[j][2]); fm[i][0] += fmix; fm[i][1] += fmiy; fm[i][2] += fmiz; - - if (newton_pair || j < nlocal) { + +//#define INDEX +#if defined INDEX + int index = atom->map(tag[j]); + fm[index][0] += fmjx; + fm[index][1] += fmjy; + fm[index][2] += fmjz; +#else + if (newton_pair || j < nlocal) { fm[j][0] += fmjx; fm[j][1] += fmjy; fm[j][2] += fmjz; } +#endif - //printf("Val fm %d: [%g,%g,%g] \n",i,fm[i][0],fm[i][1],fm[i][2]); - //printf("Val fm %d: [%g,%g,%g] \n",j,fm[j][0],fm[j][1],fm[j][2]); - - } - - - // printf("Test count %d \n",testcount); - + } } - //printf("New pair val: %d \n",newton_pair); - //printf("vals exchange: Jx=%g, Jy=%g, Jz=%g \n",fm[0][0],fm[0][1],fm[0][2]); - //printf("test exchange. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); - //printf("::::::::::::::::::::::::: End loop ::::::::::::::::::::::::\n"); + +//Test print atoms + ghosts +#if defined GH_PR + if (file!=NULL) fclose(file); +#endif + + +// printf("::::::::::::::::::::::::: End loop ::::::::::::::::::::::::\n"); if (vflag_fdotr) virial_fdotr_compute(); + +//#define TAG_NALL +#if defined TAG_NALL +int nall = nlocal + atom->nghost; +for (i = 0; i < nall; i++) { + int num_neig = numneigh[i]; + int itag = tag[i]; + printf("atom %d has %d neighbs and tag numb %d \n",i,num_neig,itag); } +#endif + + +#if defined TRANS_FORCE +transferfm(fm); +#endif + +} + /* ---------------------------------------------------------------------- allocate all arrays diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index abdc1978c1..fd5822c163 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -37,6 +37,12 @@ class PairSpin : public Pair { void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); + + //Test transf. force +//#define TRANS_FORCE +#if defined TRANS_FORCE + void transferfm(double **); +#endif protected: double cut_spin_exchange_global, cut_spin_dipolar_global; //Global cutting distance From 7cc59fbbbee6438e5924d8f6a5fa19d37ba236d4 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 26 May 2017 10:13:44 -0600 Subject: [PATCH 006/158] Same commit, beginning removing prints/checks and pushing --- in.cobalt | 2 +- src/SPIN/pair_spin.cpp | 66 +++--------------------------------------- 2 files changed, 5 insertions(+), 63 deletions(-) diff --git a/in.cobalt b/in.cobalt index 1e58798c16..0d2975d17e 100644 --- a/in.cobalt +++ b/in.cobalt @@ -98,6 +98,6 @@ timestep 0.00005 dump 1 all custom 50 dump_spin.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 30000 +run 300000 #run 1 diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index d684a7800d..b87c14b7b9 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -79,25 +79,6 @@ void PairSpin::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - -//#define GHOST_TAG -tagint *tag = atom->tag; - -//#define GH_PR -#if defined GH_PR - FILE* file=NULL; - file=fopen("spin_ghosts_lammps.lammpstrj","w"); - - fprintf(file,"ITEM: TIMESTEP\n"); - fprintf(file,"0.0 \n"); - fprintf(file,"ITEM: NUMBER OF ATOMS\n"); - fprintf(file,"n \n"); - fprintf(file,"ITEM: BOX BOUNDS\n"); - for(int d=0; d<3; d++) fprintf(file,"%lf %lf\n",-10.0,10.0); - fprintf(file,"ITEM: ATOMS type x y z vx vy vz\n"); -#endif - - // Pair spin computations // Loop over neighbors of my itoms @@ -140,60 +121,21 @@ tagint *tag = atom->tag; fmjx = Jex*sp[i][0]; fmjy = Jex*sp[i][1]; fmjz = Jex*sp[i][2]; -#if defined GH_PR - fprintf(file,"%d %lf %lf %lf %lf %lf %lf\n",j,x[j][0],x[j][1],x[j][2],sp[j][0],sp[j][1],sp[j][2]); -#endif - -#if defined GHOST_TAG - printf("Test print ghost/real neib atom: i=%d, j=%d, tag=%d, fx=%g, fy=%g, fz=%g \n",i,j,tag[j],fmjx,fmjy,fmjz); -#endif } fm[i][0] += fmix; fm[i][1] += fmiy; fm[i][2] += fmiz; -//#define INDEX -#if defined INDEX - int index = atom->map(tag[j]); - fm[index][0] += fmjx; - fm[index][1] += fmjy; - fm[index][2] += fmjz; -#else if (newton_pair || j < nlocal) { - fm[j][0] += fmjx; - fm[j][1] += fmjy; - fm[j][2] += fmjz; + fm[j][0] += fmjx; + fm[j][1] += fmjy; + fm[j][2] += fmjz; + } } -#endif - - } } -//Test print atoms + ghosts -#if defined GH_PR - if (file!=NULL) fclose(file); -#endif - - -// printf("::::::::::::::::::::::::: End loop ::::::::::::::::::::::::\n"); if (vflag_fdotr) virial_fdotr_compute(); - -//#define TAG_NALL -#if defined TAG_NALL -int nall = nlocal + atom->nghost; -for (i = 0; i < nall; i++) { - int num_neig = numneigh[i]; - int itag = tag[i]; - printf("atom %d has %d neighbs and tag numb %d \n",i,num_neig,itag); -} -#endif - - -#if defined TRANS_FORCE -transferfm(fm); -#endif - } From 4d375e72f0bfb5c51f2c809e5953a9c02292fbc9 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Jun 2017 17:13:20 -0600 Subject: [PATCH 007/158] Changes: - DMI and ME interactions - Computation optimisations - lot of removed prints Next work: - Sequential algo implemetation - temperature simulations (check) - Work on parallelization --- in.cobalt | 59 ++++-- src/SPIN/compute_spin.cpp | 1 + src/SPIN/fix_force_spin.cpp | 6 - src/SPIN/fix_langevin_spin.cpp | 31 ++- src/SPIN/fix_nve_spin.cpp | 138 ++---------- src/SPIN/fix_nve_spin.h | 3 + src/SPIN/pair_spin.cpp | 376 +++++++++++++++++++++++++-------- src/SPIN/pair_spin.h | 38 ++-- 8 files changed, 396 insertions(+), 256 deletions(-) diff --git a/in.cobalt b/in.cobalt index 0d2975d17e..06f7aca33a 100644 --- a/in.cobalt +++ b/in.cobalt @@ -10,8 +10,8 @@ units metal dimension 3 #setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p p -#boundary f f f +#boundary p p p +boundary f f f #setting atom_style, defines what can of atoms to use in simulation (atomic, molecule, angle, dipole, ...) atom_style spin @@ -25,13 +25,25 @@ atom_modify map array ########################### #Lattice constant of fcc Cobalt -lattice fcc 3.54 -#lattice sc 2.50 -#lattice bcc 3.54 +#lattice fcc 3.54 +lattice sc 2.50 +#Test Kagome +#variable a equal sqrt(3.0) +#variable d equal 1.0/(2.0*sqrt(3.0)+1) +#variable p_1 equal $d*sqrt(3.0) +#variable p_2 equal $d*2.2*sqrt(3.0) + +#lattice custom 1.0 a1 2.0 0.0 0.0 & +# a2 1.0 $a 0.0 & +# a3 0.0 0.0 1.0 & +# basis ${p_1} ${p_2} 0.0 & +# basis ${p_2} ${p_2} 0.0 & +# basis 0.5 0.0 0.0 + #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 2.0 0.0 2.0 0.0 2.0 +region box block 0.0 5.0 0.0 5.0 0.0 1.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box @@ -53,13 +65,24 @@ create_atoms 1 box mass 1 1.0 #set group all mass 1.0 #Setting spins orientation and moment -#set group all spin/random 11 1.72 -set group all spin 1.72 1.0 0.0 0.0 +set group all spin/random 11 1.72 +#set group all spin 1.72 1.0 0.0 0.0 #Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 4.0 -pair_coeff * * 0.0446928 0.003496 1.4885 +#pair_style pair/spin/exchange 4.0 +#type i and j | J1 | J2 | J3 +#pair_coeff * * 0.0446928 0.003496 1.4885 #pair_coeff * * 0.0 0.003496 1.4885 +#pair_style pair/spin/dmi 4.0 +# type i and j | DM (in eV) | Directions +#pair_coeff * * 0.001 0.0 0.0 1.0 +#pair_style hybrid/overlay pair/spin/exchange 4.0 pair/spin/dmi 4.0 +pair_style pair/spin 4.0 +#type i and j | interaction type | cutoff | J1 | J2 | J3 +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * dmi 2.6 0.01 1.0 0.0 0.0 +#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 + #Fix Langevin spins (merging damping and temperature) #Defines a cutof distance for the neighbors. @@ -67,20 +90,22 @@ pair_coeff * * 0.0446928 0.003496 1.4885 #neigh_modify every 10 check yes delay 20 neighbor 0.0 bin neigh_modify every 1 check no delay 0 + #Magnetic field fix -fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 -#fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 +#Type | Intensity (T or eV) | Direction +fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) -#fix 2 all langevin/spin 0.0 0.0 0.1 21 +#Temp | Alpha_trans | Alpha_long | Seed +fix 2 all langevin/spin 0.0 0.1 0.0 21 #fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix fix 3 all nve/spin -#compute total magnetization and magnetic energy -#Ite Time Mx My Mz |M| Em Tm +#compute real time, total magnetization, magnetic energy, and spin temperature +#Iteration | Time | Mx | My | Mz | |M| | Em | Tm compute mag all compute/spin fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag.dat @@ -98,6 +123,6 @@ timestep 0.00005 dump 1 all custom 50 dump_spin.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 300000 -#run 1 +run 60000 +#run 10 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index bd1b09fb44..370a2848a7 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -87,6 +87,7 @@ void ComputeSpin::compute_vector() int nlocal = atom->nlocal; // compute total magnetization and magnetic energy + // compute spin temperature; See Nurdin et al., Phys. Rev. E 61, 2000 for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (atom->mumag_flag && atom->sp_flag) { diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index e5abe3a2ca..df927858ae 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -185,8 +185,6 @@ void FixForceSpin::post_force(int vflag) fm[i][2] += scalar*zmag; } } - //printf("test force. 1;i=0, fx=%g, fy=%g, fz=%g, mumag=%g \n",fm[0][0],fm[0][1],fm[0][2],mumag[0]); - //printf("Field force compute, fm[0][2]=%g \n",fm[0][2]); } /* ---------------------------------------------------------------------- */ @@ -198,8 +196,6 @@ void FixForceSpin::post_force_respa(int vflag, int ilevel, int iloop) /* ---------------------------------------------------------------------- */ //No acceleration for magnetic EOM, only a "magnetic force" -//(keeping set_magneticforce in case of time--dependent mag. field implementation) - void FixForceSpin::set_magneticforce() { if (style == ZEEMAN) { @@ -212,10 +208,8 @@ void FixForceSpin::set_magneticforce() ymag = 2.0*Ka*Kay; zmag = 2.0*Ka*Kaz; } - } - /* ---------------------------------------------------------------------- potential energy in magnetic field ------------------------------------------------------------------------- */ diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index c22f224f59..f09d35c854 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -142,11 +142,10 @@ void FixLangevinSpin::post_force(int vflag) double cpx, cpy, cpz; double rx, ry, rz; - // apply transverse magnetic damping to spins - // add the damping to the effective field + // add the damping to the effective field of each spin for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - sx = sp[i][0];//Getting Mag. and Mag. force components + sx = sp[i][0]; sy = sp[i][1]; sz = sp[i][2]; @@ -164,22 +163,23 @@ void FixLangevinSpin::post_force(int vflag) fm[i][0] = fmx; fm[i][1] = fmy; - fm[i][2] = fmz; + fm[i][2] = fmz; } - //printf("test damping. 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); - //apply thermal effects - //add random field to fm + //apply thermal effects adding random fields to fm for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { + #define GAUSSIAN_R + #if defined GAUSSIAN_R rx = sigma*random->gaussian();//Drawing random distributions ry = sigma*random->gaussian(); rz = sigma*random->gaussian(); - - //rx = sigma*(random->uniform() - 0.5); - //ry = sigma*(random->uniform() - 0.5); - //rz = sigma*(random->uniform() - 0.5); - + #else + rx = sigma*(random->uniform() - 0.5); + ry = sigma*(random->uniform() - 0.5); + rz = sigma*(random->uniform() - 0.5); + #endif + fm[i][0] += rx;//Adding random field fm[i][1] += ry; fm[i][2] += rz; @@ -189,13 +189,6 @@ void FixLangevinSpin::post_force(int vflag) fm[i][2] *= Gil_factor; } - - //printf("test langevin 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); - - //printf("test rand var: %g, sigma=%g \n",(random->uniform()-0.5),sigma); - //printf("test rand var: %g, sigma=%g \n",random->gaussian(),sigma); - //printf("test random 1;i=0, fx=%g, fy=%g, fz=%g \n",fm[0][0],fm[0][1],fm[0][2]); - //printf("test dt: %g, sigma=%g \n",dts,random->gaussian(),sigma); } /* ---------------------------------------------------------------------- */ diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 20aaf4afef..9e0f3f934c 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -89,14 +89,22 @@ void FixNVESpin::initial_integrate(int vflag) double **x = atom->x; double **v = atom->v; double **f = atom->f; - double *rmass = atom->rmass; - double *mass = atom->mass; double **sp = atom->sp; double **fm = atom->fm; + double *rmass = atom->rmass; + double *mass = atom->mass; int nlocal = atom->nlocal; if (igroup == atom->firstgroup) nlocal = atom->nfirst; int *type = atom->type; int *mask = atom->mask; + + // Advance half spins all particles + //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 + if (extra == SPIN) { + for (int i = 0; i < nlocal; i++){ + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } // update half v all particles for (int i = 0; i < nlocal; i++) { @@ -109,7 +117,7 @@ void FixNVESpin::initial_integrate(int vflag) } } - // update half x for all particles + // update x for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { x[i][0] += 0.5 * dtv * v[i][0]; @@ -118,82 +126,7 @@ void FixNVESpin::initial_integrate(int vflag) } } - - size_t nbytes; - nbytes = sizeof(double) * nlocal; - int eflag = 3; - // update sp for all particles - if (extra == SPIN) { - // Advance spins - //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 - -#define CONC -#if defined CONC - for (int i = 0; i < nlocal; i++){ - AdvanceSingleSpin(i,dts,sp,fm); - } -#endif - -//#define SEQ -#if defined SEQ - //advance N-1 spins to half - for (int i = 0; i < nlocal-1; i++){ - //Recomp field - atom->avec->force_clear(0,nbytes); - timer->stamp(); - modify->pre_force(vflag); - timer->stamp(Timer::PAIR); - force->pair->compute(eflag,vflag); - timer->stamp(Timer::PAIR); - modify->pre_reverse(eflag,vflag); - timer->stamp(Timer::MODIFY); - comm->reverse_comm(); - timer->stamp(Timer::COMM); - modify->post_force(vflag); - - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - - //advance N spin - //Recomp field - atom->avec->force_clear(0,nbytes); - timer->stamp(); - modify->pre_force(vflag); - timer->stamp(Timer::PAIR); - force->pair->compute(eflag,vflag); - timer->stamp(Timer::PAIR); - modify->pre_reverse(eflag,vflag); - timer->stamp(Timer::MODIFY); - comm->reverse_comm(); - timer->stamp(Timer::COMM); - modify->post_force(vflag); - - AdvanceSingleSpin(nlocal-1,dts,sp,fm); - - - //advance N-1 spins to half - for (int i = nlocal-2; i >= 0; i--){ - //Recomp field - atom->avec->force_clear(0,nbytes); - timer->stamp(); - modify->pre_force(vflag); - timer->stamp(Timer::PAIR); - force->pair->compute(eflag,vflag); - timer->stamp(Timer::PAIR); - modify->pre_reverse(eflag,vflag); - timer->stamp(Timer::MODIFY); - comm->reverse_comm(); - timer->stamp(Timer::COMM); - modify->post_force(vflag); - - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - -#endif - - } - -#define FORCE_PRINT +//#define FORCE_PRINT #if defined FORCE_PRINT FILE* file_force=NULL; file_force=fopen("spin_force_Lammps.dat","a"); @@ -206,8 +139,6 @@ void FixNVESpin::initial_integrate(int vflag) } - - /* ---------------------------------------------------------------------- */ void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) @@ -230,30 +161,6 @@ void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2]; cp[2] = fm[i][0]*sp[i][1]-fm[i][1]*sp[i][0]; -//#define ALG_MA //Ma algo -#if defined ALG_MA - double A[3]; - A[0]= A[1] = A[2] = 0.0; - double xi=fmsq*dts; - double zeta=0.0; // this is because omega contains already the transverse damping - double chi=energy/fmsq; - double expo=exp(2.0*zeta); - double K1=1.0+expo+chi*(1.0-expo); - double K=2.0*exp(zeta)/K1; - double Ktrigo=1.0+0.25*xi*xi; - double cosinus=(1.0-0.25*xi*xi)/Ktrigo; //cos(xi) - double sinus=xi/Ktrigo; //sin(xi) - A[0]=K*cosinus; - A[1]=K*sinus; - A[2]=(1.0-expo+chi*(1.0+expo-2.0*exp(zeta)*cosinus))/K1; - - g[0] = A[0]*sp[i][0]+A[1]*cp[0]/fmsq+A[2]*fm[i][0]/fmsq; - g[1] = A[0]*sp[i][1]+A[1]*cp[1]/fmsq+A[2]*fm[i][0]/fmsq; - g[2] = A[0]*sp[i][2]+A[1]*cp[2]/fmsq+A[2]*fm[i][0]/fmsq; -#endif - -#define ALG_OM //Omelyan algo -#if defined ALG_OM g[0] = sp[i][0]+cp[0]*dts; g[1] = sp[i][1]+cp[1]*dts; g[2] = sp[i][2]+cp[2]*dts; @@ -265,7 +172,6 @@ void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) g[0] /= (1+0.25*fm2*dts*dts); g[1] /= (1+0.25*fm2*dts*dts); g[2] /= (1+0.25*fm2*dts*dts); -#endif sp[i][0] = g[0]; sp[i][1] = g[1]; @@ -277,7 +183,6 @@ void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) sp[i][0] *= scale; sp[i][1] *= scale; sp[i][2] *= scale; - } /* ---------------------------------------------------------------------- */ @@ -290,6 +195,8 @@ void FixNVESpin::final_integrate() double **x = atom->x; double **v = atom->v; double **f = atom->f; + double **sp = atom->sp; + double **fm = atom->fm; double *rmass = atom->rmass; double *mass = atom->mass; int nlocal = atom->nlocal; @@ -297,15 +204,6 @@ void FixNVESpin::final_integrate() int *type = atom->type; int *mask = atom->mask; - // update half x for all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - x[i][0] += 0.5 * dtv * v[i][0]; - x[i][1] += 0.5 * dtv * v[i][1]; - x[i][2] += 0.5 * dtv * v[i][2]; - } - } - // update half v for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -316,4 +214,12 @@ void FixNVESpin::final_integrate() v[i][2] += dtfm * f[i][2]; } } + + // Advance half spins all particles + //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 + if (extra == SPIN) { + for (int i = 0; i < nlocal; i++){ + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } } diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 82e9822bf1..31ef30de3e 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -35,6 +35,9 @@ class FixNVESpin : public FixNVE { void AdvanceSingleSpin(int, double, double **, double **); virtual void final_integrate(); +//Sorting atoms/spins routine +void SortSpins(); + protected: int extra; double dts; diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index b87c14b7b9..f09b4d05fd 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -33,6 +33,8 @@ using namespace MathConst; PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; + exch_flag = 0; + dmi_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -43,10 +45,25 @@ PairSpin::~PairSpin() memory->destroy(setflag); memory->destroy(cut_spin_exchange); - memory->destroy(cut_spin_dipolar); memory->destroy(J_1); memory->destroy(J_2); - memory->destroy(J_2); + memory->destroy(J_2); + + memory->destroy(cut_spin_dmi); + memory->destroy(DM); + memory->destroy(v_dmx); + memory->destroy(v_dmy); + memory->destroy(v_dmz); + + memory->destroy(cut_spin_me); + memory->destroy(ME); + memory->destroy(v_mex); + memory->destroy(v_mey); + memory->destroy(v_mez); + + memory->destroy(fmi); + memory->destroy(fmj); + memory->destroy(cutsq); } } @@ -57,8 +74,9 @@ void PairSpin::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl,ecoul; - double xtmp,ytmp,ztmp,fmix,fmiy,fmiz,fmjx,fmjy,fmjz,omx,omy,omz; - double cut, Jex, ra; + double xtmp,ytmp,ztmp; + double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; + double cut_ex,cut_dmi,cut_me; double rsq,rd,delx,dely,delz; int *ilist,*jlist,*numneigh,**firstneigh; @@ -90,47 +108,52 @@ void PairSpin::compute(int eflag, int vflag) jlist = firstneigh[i]; jnum = numneigh[i]; - //Exchange interaction + //Loop on Neighbors for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; - fmix = fmiy = fmiz = 0.0; - fmjx = fmjy = fmjz = 0.0; + fmi[0] = fmi[1] = fmi[2] = 0.0; + fmj[0] = fmj[1] = fmj[2] = 0.0; delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance rd = sqrt(rsq); //Inter-atomic distance - cut = cut_spin_exchange_global; - - if (rd <= cut) { - itype = type[i]; - jtype = type[j]; + itype = type[i]; + jtype = type[j]; - ra = (rd/J_3[itype][jtype])*(rd/J_3[itype][jtype]); - Jex = 4.0*J_1[itype][jtype]*ra; - Jex *= (1.0-J_2[itype][jtype]*ra); - Jex *= exp(-ra); - - fmix = Jex*sp[j][0]; - fmiy = Jex*sp[j][1]; - fmiz = Jex*sp[j][2]; - - fmjx = Jex*sp[i][0]; - fmjy = Jex*sp[i][1]; - fmjz = Jex*sp[i][2]; - } - - fm[i][0] += fmix; - fm[i][1] += fmiy; - fm[i][2] += fmiz; + //Exchange interaction + if (exch_flag) { + cut_ex = cut_spin_exchange[itype][jtype]; + if (rd <= cut_ex) { + compute_exchange(i,j,rsq,fmi,fmj); + } + } + //DM interaction + if (dmi_flag){ + cut_dmi = cut_spin_dmi[itype][jtype]; + if (rd <= cut_dmi){ + compute_dmi(i,j,fmi,fmj); + } + } + //ME interaction + if (me_flag){ + cut_me = cut_spin_me[itype][jtype]; + if (rd <= cut_me){ + compute_me(i,j,fmi,fmj); + } + } + + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - fm[j][0] += fmjx; - fm[j][1] += fmjy; - fm[j][2] += fmjz; + fm[j][0] += fmj[0]; + fm[j][1] += fmj[1]; + fm[j][2] += fmj[2]; } } } @@ -138,6 +161,95 @@ void PairSpin::compute(int eflag, int vflag) if (vflag_fdotr) virial_fdotr_compute(); } +/* ---------------------------------------------------------------------- */ +inline void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj) +{ + int *type = atom->type; + int itype, jtype; + double **sp = atom->sp; + double dmix,dmiy,dmiz; + double Jex, ra; + itype = type[i]; + jtype = type[j]; + + ra = rsq/J_3[itype][jtype]/J_3[itype][jtype]; + Jex = 4.0*J_1[itype][jtype]*ra; + Jex *= (1.0-J_2[itype][jtype]*ra); + Jex *= exp(-ra); + + fmi[0] += Jex*sp[j][0]; + fmi[1] += Jex*sp[j][1]; + fmi[2] += Jex*sp[j][2]; + + fmj[0] += Jex*sp[i][0]; + fmj[1] += Jex*sp[i][1]; + fmj[2] += Jex*sp[i][2]; + +} + +/* ---------------------------------------------------------------------- */ +inline void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj) +{ + + int *type = atom->type; + int itype, jtype; + double **sp = atom->sp; + double dmix,dmiy,dmiz; + itype = type[i]; + jtype = type[j]; + + dmix = DM[itype][jtype]*v_dmx[itype][jtype]; + dmiy = DM[itype][jtype]*v_dmy[itype][jtype]; + dmiz = DM[itype][jtype]*v_dmz[itype][jtype]; + + fmi[0] += sp[j][1]*dmiz-sp[j][2]*dmiy; + fmi[1] += sp[j][2]*dmix-sp[j][0]*dmiz; + fmi[2] += sp[j][0]*dmiy-sp[j][1]*dmix; + + fmj[0] -= sp[i][1]*dmiz-sp[i][2]*dmiy; + fmj[1] -= sp[i][2]*dmix-sp[i][0]*dmiz; + fmj[2] -= sp[i][0]*dmiy-sp[i][1]*dmix; +} + +/* ---------------------------------------------------------------------- */ +inline void PairSpin::compute_me(int i, int j, double *fmi, double *fmj) +{ + int *type = atom->type; + int itype, jtype; + itype = type[i]; + jtype = type[j]; + double **sp = atom->sp; + double **x = atom->x; + double meix,meiy,meiz; + double rx, ry, rz, inorm; + + rx = x[j][0] - x[i][0]; + ry = x[j][1] - x[i][1]; + rz = x[j][2] - x[i][2]; + inorm = 1.0/sqrt(rx*rx+ry*ry+rz*rz); + rx *= inorm; + ry *= inorm; + rz *= inorm; + + meix = v_mey[itype][jtype]*rz - v_mez[itype][jtype]*ry; + meiy = v_mez[itype][jtype]*rx - v_mex[itype][jtype]*rz; + meiz = v_mex[itype][jtype]*ry - v_mey[itype][jtype]*rx; + + meix *= ME[itype][jtype]; + meiy *= ME[itype][jtype]; + meiz *= ME[itype][jtype]; + + fmi[0] += sp[j][1]*meiz - sp[j][2]*meiy; + fmi[1] += sp[j][2]*meix - sp[j][0]*meiz; + fmi[2] += sp[j][0]*meiy - sp[j][1]*meix; + + fmj[0] -= sp[i][1]*meiz - sp[i][2]*meiy; + fmj[1] -= sp[i][2]*meix - sp[i][0]*meiz; + fmj[2] -= sp[i][0]*meiy - sp[i][1]*meix; + + // printf("test val fmi=%g, fmj=%g \n",fmi[2],fmj[2]); + +} /* ---------------------------------------------------------------------- allocate all arrays @@ -154,11 +266,25 @@ void PairSpin::allocate() setflag[i][j] = 0; memory->create(cut_spin_exchange,n+1,n+1,"pair:cut_spin_exchange"); - memory->create(cut_spin_dipolar,n+1,n+1,"pair:cut_spin_dipolar"); memory->create(J_1,n+1,n+1,"pair:J_1"); memory->create(J_2,n+1,n+1,"pair:J_2"); memory->create(J_3,n+1,n+1,"pair:J_3"); - + + memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi"); + memory->create(DM,n+1,n+1,"pair:DM"); + memory->create(v_dmx,n+1,n+1,"pair:DM_vector_x"); + memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y"); + memory->create(v_dmz,n+1,n+1,"pair:DM_vector_z"); + + memory->create(cut_spin_me,n+1,n+1,"pair:cut_spin_me"); + memory->create(ME,n+1,n+1,"pair:ME"); + memory->create(v_mex,n+1,n+1,"pair:ME_vector_x"); + memory->create(v_mey,n+1,n+1,"pair:ME_vector_y"); + memory->create(v_mez,n+1,n+1,"pair:ME_vector_z"); + + memory->create(fmi,3,"pair:fmi"); + memory->create(fmj,3,"pair:fmj"); + memory->create(cutsq,n+1,n+1,"pair:cutsq"); } @@ -172,14 +298,11 @@ void PairSpin::settings(int narg, char **arg) if (narg < 1 || narg > 2) error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - if (strcmp(update->unit_style,"electron") == 0) - error->all(FLERR,"Cannot (yet) use 'electron' units with spins"); + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); - cut_spin_exchange_global = force->numeric(FLERR,arg[0]); + cut_spin_pair_global = force->numeric(FLERR,arg[0]); - if (narg == 1) cut_spin_dipolar_global = cut_spin_exchange_global; - else cut_spin_dipolar_global = force->numeric(FLERR,arg[1]); - // reset cutoffs that have been explicitly set if (allocated) { @@ -187,8 +310,8 @@ void PairSpin::settings(int narg, char **arg) for (i = 1; i <= atom->ntypes; i++) for (j = i+1; j <= atom->ntypes; j++) if (setflag[i][j]) { - cut_spin_exchange[i][j] = cut_spin_exchange_global; - cut_spin_dipolar[i][j] = cut_spin_dipolar_global; + cut_spin_exchange[i][j] = cut_spin_pair_global; + cut_spin_dmi[i][j] = cut_spin_pair_global; } } @@ -201,38 +324,108 @@ void PairSpin::settings(int narg, char **arg) void PairSpin::coeff(int narg, char **arg) { - if (narg != 5) - error->all(FLERR,"Incorrect number of args for pair spin coefficients"); - if (!allocated) allocate(); - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - double J1 = force->numeric(FLERR,arg[2]); - double J2 = force->numeric(FLERR,arg[3]); - double J3 = force->numeric(FLERR,arg[4]); - - double hbar = force->hplanck/MY_2PI; - J1 /= hbar; - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - J_1[i][j] = J1; - J_2[i][j] = J2; - J_3[i][j] = J3; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args for spinpair coefficients"); - - //Simple (Anti)Ferromagnetic exchange for now. - //Check if Jex [][] still works for Ferrimagnetic exchange - -} + if (!allocated) allocate(); + if (strcmp(arg[2],"exchange")==0){ + if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); + exch_flag = 1; + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double rij = force->numeric(FLERR,arg[3]); + double J1 = force->numeric(FLERR,arg[4]); + double J2 = force->numeric(FLERR,arg[5]); + double J3 = force->numeric(FLERR,arg[6]); + + double hbar = force->hplanck/MY_2PI; + J1 /= hbar; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_exchange[i][j] = rij; + J_1[i][j] = J1; + J_2[i][j] = J2; + J_3[i][j] = J3; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else if (strcmp(arg[2],"dmi")==0) { + if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); + dmi_flag = 1; + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double rij = force->numeric(FLERR,arg[3]); + double dm = force->numeric(FLERR,arg[4]); + double dmx = force->numeric(FLERR,arg[5]); + double dmy = force->numeric(FLERR,arg[6]); + double dmz = force->numeric(FLERR,arg[7]); + + double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz); + dmx *= inorm; + dmy *= inorm; + dmz *= inorm; + + double hbar = force->hplanck/MY_2PI; + dm /= hbar; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_dmi[i][j] = rij; + DM[i][j] = dm; + v_dmx[i][j] = dmx; + v_dmy[i][j] = dmy; + v_dmz[i][j] = dmz; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else if (strcmp(arg[2],"me")==0) { + if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); + me_flag = 1; + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double rij = force->numeric(FLERR,arg[3]); + double me = force->numeric(FLERR,arg[4]); + double mex = force->numeric(FLERR,arg[5]); + double mey = force->numeric(FLERR,arg[6]); + double mez = force->numeric(FLERR,arg[7]); + + double inorm = 1.0/(mex*mex+mey*mey+mez*mez); + mex *= inorm; + mey *= inorm; + mez *= inorm; + + double hbar = force->hplanck/MY_2PI; + me /= hbar; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_me[i][j] = rij; + DM[i][j] = me; + v_mex[i][j] = mex; + v_mey[i][j] = mey; + v_mez[i][j] = mez; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else error->all(FLERR,"Incorrect args in pair_style command"); + + //Check if Jex [][] still works for Ferrimagnetic exchange +} /* ---------------------------------------------------------------------- @@ -256,7 +449,7 @@ double PairSpin::init_one(int i, int j) if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - return cut_spin_exchange_global; + return cut_spin_pair_global; } /* ---------------------------------------------------------------------- @@ -272,10 +465,26 @@ void PairSpin::write_restart(FILE *fp) for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { - fwrite(&J_1[i][j],sizeof(double),1,fp); - fwrite(&J_2[i][j],sizeof(double),1,fp); - fwrite(&J_3[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); + if (exch_flag){ + fwrite(&J_1[i][j],sizeof(double),1,fp); + fwrite(&J_2[i][j],sizeof(double),1,fp); + fwrite(&J_3[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); + } + if (dmi_flag) { + fwrite(&DM[i][j],sizeof(double),1,fp); + fwrite(&v_dmx[i][j],sizeof(double),1,fp); + fwrite(&v_dmy[i][j],sizeof(double),1,fp); + fwrite(&v_dmz[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_dmi[i][j],sizeof(double),1,fp); + } + if (me_flag) { + fwrite(&ME[i][j],sizeof(double),1,fp); + fwrite(&v_mex[i][j],sizeof(double),1,fp); + fwrite(&v_mey[i][j],sizeof(double),1,fp); + fwrite(&v_mez[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_me[i][j],sizeof(double),1,fp); + } } } } @@ -310,16 +519,15 @@ void PairSpin::read_restart(FILE *fp) } } } - + /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairSpin::write_restart_settings(FILE *fp) { - fwrite(&cut_spin_exchange_global,sizeof(double),1,fp); - fwrite(&cut_spin_dipolar_global,sizeof(double),1,fp); + fwrite(&cut_spin_pair_global,sizeof(double),1,fp); fwrite(&offset_flag,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); } @@ -331,13 +539,11 @@ void PairSpin::write_restart_settings(FILE *fp) void PairSpin::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_spin_exchange_global,sizeof(double),1,fp); - fread(&cut_spin_dipolar_global,sizeof(double),1,fp); + fread(&cut_spin_pair_global,sizeof(double),1,fp); fread(&offset_flag,sizeof(int),1,fp); fread(&mix_flag,sizeof(int),1,fp); } - MPI_Bcast(&cut_spin_exchange_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_spin_dipolar_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_pair_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index fd5822c163..8b3e174de6 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -33,24 +33,36 @@ class PairSpin : public Pair { void coeff(int, char **); void init_style(); double init_one(int, int); + void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - - //Test transf. force -//#define TRANS_FORCE -#if defined TRANS_FORCE - void transferfm(double **); -#endif + inline void compute_exchange(int, int, double, double *, double *); + inline void compute_dmi(int, int, double *, double *); + inline void compute_me(int, int, double *, double *); + protected: - double cut_spin_exchange_global, cut_spin_dipolar_global; //Global cutting distance - double **cut_spin_exchange; //cutting distance for each exchange interaction - double **cut_spin_dipolar; //cutting distance for the dipolar interaction + int exch_flag,dmi_flag,me_flag; + double cut_spin_pair_global; + double cut_spin_dipolar_global; - double **J_1, **J_2, **J_3; //coefficients for computing the exchange interaction Jij - //J1 is an energy (in eV), J2 is adim and J3 is a distance (in Ang) + double **cut_spin_exchange; //cutting distance exchange + double **cut_spin_dmi; //cutting distance dmi + double **cut_spin_me; //cutting distance me + + double **J_1, **J_2, **J_3; //exchange coeffs Jij + //J1 in eV, J2 adim and J3 in Ang + double **DM; + double **v_dmx, **v_dmy, **v_dmz;//DMI coeffs + //DM int. in eV, v direction + + double **ME; + double **v_mex, **v_mey, **v_mez;//ME coeffs + //ME in eV, v direction + + double *fmi, *fmj; //Temp var. in compute void allocate(); }; @@ -66,9 +78,9 @@ E: Incorrect args in pair_style command Self-explanatory. -E: Cannot (yet) use 'electron' units with spins +E: Spin simulations require metal unit style -This feature is not yet supported. +Self-explanatory. E: Incorrect args for pair coefficients From bf5b3f96e98406523a6a63d31ec7f4b13e8628e6 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 19 Jun 2017 10:40:36 -0600 Subject: [PATCH 008/158] Implemetation of SeqNei Algo 1 Still Seq and SeqNei versions Loop on Neigh in SeqNei not working yet --- in.cobalt | 74 ++++--- src/SPIN/atom_vec_spin.cpp | 1 + src/SPIN/fix_force_spin.cpp | 68 ++++-- src/SPIN/fix_force_spin.h | 8 +- src/SPIN/fix_langevin_spin.cpp | 32 +-- src/SPIN/fix_nve_spin.cpp | 369 +++++++++++++++++++++++++++++++-- src/SPIN/fix_nve_spin.h | 20 +- src/SPIN/pair_spin.cpp | 41 ++-- src/SPIN/pair_spin.h | 17 +- src/modify.cpp | 1 + 10 files changed, 513 insertions(+), 118 deletions(-) diff --git a/in.cobalt b/in.cobalt index 06f7aca33a..8a9de336a7 100644 --- a/in.cobalt +++ b/in.cobalt @@ -10,8 +10,8 @@ units metal dimension 3 #setting boundary conditions. (p for periodic, f for fixed, ...) -#boundary p p p -boundary f f f +boundary p p p +#boundary f f f #setting atom_style, defines what can of atoms to use in simulation (atomic, molecule, angle, dipole, ...) atom_style spin @@ -20,30 +20,35 @@ atom_style spin atom_modify map array +#newton off for pair spin in SEQNEI +#newton off off + ########################### #######Create atoms######## ########################### #Lattice constant of fcc Cobalt -#lattice fcc 3.54 -lattice sc 2.50 +lattice fcc 3.54 +#lattice sc 2.50 #Test Kagome -#variable a equal sqrt(3.0) -#variable d equal 1.0/(2.0*sqrt(3.0)+1) -#variable p_1 equal $d*sqrt(3.0) -#variable p_2 equal $d*2.2*sqrt(3.0) +#variable a equal sqrt(3.0)/8.0 +#variable b equal 3.0*sqrt(3.0)/8.0 +#variable c equal sqrt(3.0)/4.0 -#lattice custom 1.0 a1 2.0 0.0 0.0 & -# a2 1.0 $a 0.0 & -# a3 0.0 0.0 1.0 & -# basis ${p_1} ${p_2} 0.0 & -# basis ${p_2} ${p_2} 0.0 & -# basis 0.5 0.0 0.0 +#lattice custom 2.5 a1 1.0 0.0 0.0 & +# a2 0.0 1.0 0.0 & +# a3 0.0 0.0 1.0 & +# basis 0.0 $a 0.0 & +# basis 0.25 $a 0.0 & +# basis 0.375 0.0 0.0 & +# basis 0.25 $b 0.0 & +# basis 0.5 $b 0.0 & +# basis 0.625 $c 0.0 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 5.0 0.0 5.0 0.0 1.0 +region box block 0.0 2.0 0.0 2.0 0.0 2.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box @@ -65,27 +70,18 @@ create_atoms 1 box mass 1 1.0 #set group all mass 1.0 #Setting spins orientation and moment -set group all spin/random 11 1.72 -#set group all spin 1.72 1.0 0.0 0.0 +#set group all spin/random 11 1.72 +set group all spin 1.72 1.0 0.0 0.0 #Magnetic exchange interaction coefficient for bulk fcc Cobalt -#pair_style pair/spin/exchange 4.0 -#type i and j | J1 | J2 | J3 -#pair_coeff * * 0.0446928 0.003496 1.4885 -#pair_coeff * * 0.0 0.003496 1.4885 -#pair_style pair/spin/dmi 4.0 -# type i and j | DM (in eV) | Directions -#pair_coeff * * 0.001 0.0 0.0 1.0 -#pair_style hybrid/overlay pair/spin/exchange 4.0 pair/spin/dmi 4.0 pair_style pair/spin 4.0 -#type i and j | interaction type | cutoff | J1 | J2 | J3 -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 -pair_coeff * * dmi 2.6 0.01 1.0 0.0 0.0 +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) +#pair_coeff * * dmi 2.6 0.01 1.0 0.0 0.0 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Defines a cutof distance for the neighbors. +#Define a skin distance, update neigh list every #neighbor 1.0 bin #neigh_modify every 10 check yes delay 20 neighbor 0.0 bin @@ -93,13 +89,15 @@ neigh_modify every 1 check no delay 0 #Magnetic field fix #Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 +fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed -fix 2 all langevin/spin 0.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 +#fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix fix 3 all nve/spin @@ -107,13 +105,13 @@ fix 3 all nve/spin #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm compute mag all compute/spin -fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag.dat +fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_seqnei_test.dat #Defining a computation that will be performed on a group of atoms. #Entries: ID(user assigned), group-ID(group of atoms to peform the sim on), style(temp, pe, ...), args #Setting the timestep for the simulation -timestep 0.00005 +timestep 0.00001 ################## #######run######## @@ -123,6 +121,6 @@ timestep 0.00005 dump 1 all custom 50 dump_spin.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 60000 -#run 10 +#run 200000 +run 1 diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 3807ac0e56..d31f4691d1 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -46,6 +46,7 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) forceclearflag = 1; atom->mumag_flag = atom->sp_flag = 1; + } diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index df927858ae..27408456d6 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -26,6 +26,7 @@ #include "math_const.h" #include "error.h" #include "force.h" +#include "memory.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -59,10 +60,13 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a Hx = Hy = Hz = 0.0; Ka = 0.0; Kax = Kay = Kaz = 0.0; - + + zeeman_flag = aniso_flag = 0; + if (strcmp(arg[3],"zeeman") == 0) { if (narg != 8) error->all(FLERR,"Illegal fix zeeman command"); style = ZEEMAN; + zeeman_flag = 1; H_field = force->numeric(FLERR,arg[4]); Hx = force->numeric(FLERR,arg[5]); Hy = force->numeric(FLERR,arg[6]); @@ -71,6 +75,7 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a } else if (strcmp(arg[3],"anisotropy") == 0) { if (narg != 8) error->all(FLERR,"Illegal fix anisotropy command"); style = ANISOTROPY; + aniso_flag = 1; Ka = force->numeric(FLERR,arg[4]); Kax = force->numeric(FLERR,arg[5]); Kay = force->numeric(FLERR,arg[6]); @@ -88,6 +93,8 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a FixForceSpin::~FixForceSpin() { + memory->destroy(spi); + memory->destroy(fmi); delete [] magstr; } @@ -133,7 +140,10 @@ void FixForceSpin::init() // set magnetic field components once and for all if (varflag == CONSTANT) set_magneticforce(); - + + memory->create(spi,3,"forcespin:spi"); + memory->create(fmi,3,"forcespin:fmi"); + } /* ---------------------------------------------------------------------- */ @@ -160,7 +170,7 @@ void FixForceSpin::post_force(int vflag) set_magneticforce(); //Update value of the mag. field if time-dependent } - double **x = atom->x; +// double **x = atom->x; double **sp = atom->sp; double *mumag = atom->mumag; double **fm = atom->fm; @@ -169,22 +179,42 @@ void FixForceSpin::post_force(int vflag) eflag = 0; emag = 0.0; - - if (style == ZEEMAN) { - for (int i = 0; i < nlocal; i++) { - fm[i][0] += mumag[i]*xmag; - fm[i][1] += mumag[i]*ymag; - fm[i][2] += mumag[i]*zmag; - } - } - if (style == ANISOTROPY) { - for (int i = 0; i < nlocal; i++) { - scalar = Kax*sp[i][0] + Kay*sp[i][1] + Kaz*sp[i][2]; - fm[i][0] += scalar*xmag; - fm[i][1] += scalar*ymag; - fm[i][2] += scalar*zmag; - } - } + + for (int i = 0; i < nlocal; i++) { + fmi[0] = fmi[1] = fmi[2] = 0.0; + //if (style == ZEEMAN) { + if (zeeman_flag) { + compute_zeeman(i,fmi); + } + //if (style == ANISOTROPY) { + if (aniso_flag) { + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + compute_anisotropy(i,spi,fmi); + } + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + } +} + + +/* ---------------------------------------------------------------------- */ +void FixForceSpin::compute_zeeman(int i, double *fmi) +{ +double *mumag = atom->mumag; + fmi[0] += mumag[i]*xmag; + fmi[1] += mumag[i]*ymag; + fmi[2] += mumag[i]*zmag; +} + +void FixForceSpin::compute_anisotropy(int i, double * spi, double *fmi) +{ + double scalar = Kax*spi[0] + Kay*spi[1] + Kaz*spi[2]; + fmi[0] += scalar*xmag; + fmi[1] += scalar*ymag; + fmi[2] += scalar*zmag; } /* ---------------------------------------------------------------------- */ diff --git a/src/SPIN/fix_force_spin.h b/src/SPIN/fix_force_spin.h index 75805a7734..a422abad2c 100644 --- a/src/SPIN/fix_force_spin.h +++ b/src/SPIN/fix_force_spin.h @@ -37,6 +37,10 @@ class FixForceSpin : public Fix { virtual void post_force_respa(int, int, int); double compute_scalar(); + int zeeman_flag, aniso_flag; + void compute_zeeman(int, double *); + void compute_anisotropy(int, double *, double *); + protected: int style; @@ -58,8 +62,10 @@ class FixForceSpin : public Fix { double Ka; //Magnetic anisotropy intensity and direction double Kax, Kay, Kaz; + double *spi, *fmi; //Temp var. in compute + void set_magneticforce(); - + }; } diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index f09d35c854..ab76051f08 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -145,25 +145,25 @@ void FixLangevinSpin::post_force(int vflag) // add the damping to the effective field of each spin for (int i = 0; i < nlocal; i++) if (mask[i] & groupbit) { - sx = sp[i][0]; - sy = sp[i][1]; - sz = sp[i][2]; - - fmx = fm[i][0]; - fmy = fm[i][1]; - fmz = fm[i][2]; + sx = sp[i][0]; + sy = sp[i][1]; + sz = sp[i][2]; + + fmx = fm[i][0]; + fmy = fm[i][1]; + fmz = fm[i][2]; - cpx = fmy*sz - fmz*sy;//Computing cross product - cpy = fmz*sx - fmx*sz; - cpz = fmx*sy - fmy*sx; + cpx = fmy*sz - fmz*sy;//Computing cross product + cpy = fmz*sx - fmx*sz; + cpz = fmx*sy - fmy*sx; - fmx -= alpha_t*cpx;//Taking the damping value away - fmy -= alpha_t*cpy; - fmz -= alpha_t*cpz; + fmx -= alpha_t*cpx;//Taking the damping value away + fmy -= alpha_t*cpy; + fmz -= alpha_t*cpz; - fm[i][0] = fmx; - fm[i][1] = fmy; - fm[i][2] = fmz; + fm[i][0] = fmx; + fm[i][1] = fmy; + fm[i][2] = fmz; } //apply thermal effects adding random fields to fm diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 9e0f3f934c..d2b1ce328b 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -26,8 +26,15 @@ #include "math_const.h" #include "modify.h" +//Add headers (see delete later) #include "pair.h" #include "timer.h" +#include "integrate.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "pair_spin.h" +#include "memory.h" +#include "fix_force_spin.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -57,7 +64,24 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : // error checks if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix nve/spin requires spin attribute mumag"); - + +#if defined SEQNEI + lockpairspin = NULL; + lockforcespin = NULL; + exch_flag = dmi_flag = me_flag = 0; + zeeman_flag = aniso_flag = 0; +#endif +} + +/* ---------------------------------------------------------------------- */ +FixNVESpin::~FixNVESpin(){ +#if defined SEQNEI + //delete lockpairspin; + //delete lockforcespin; + memory->destroy(spi); + memory->destroy(fmi); + memory->destroy(fmj); +#endif } /* ---------------------------------------------------------------------- */ @@ -68,6 +92,26 @@ void FixNVESpin::init() dts = update->dt; + #if defined SEQNEI + lockpairspin = (PairSpin *) force->pair; + + memory->create(spi,3,"nves:spi"); + memory->create(fmi,3,"nves:fmi"); + memory->create(fmj,3,"nves:fmj"); + + int iforce; + for (iforce = 0; iforce < modify->nfix; iforce++) + if (strstr(modify->fix[iforce]->style,"force/spin")) break; + lockforcespin = (FixForceSpin *) modify->fix[iforce]; + + exch_flag = lockpairspin->exch_flag; + dmi_flag = lockpairspin->dmi_flag; + me_flag = lockpairspin->me_flag; + + zeeman_flag = lockforcespin->zeeman_flag; + aniso_flag = lockforcespin->aniso_flag; + #endif + /*int idamp; for (idamp = 0; idamp < modify->nfix; idamp++) if (strstr(modify->fix[idamp]->style,"damping/spin")) break; @@ -101,9 +145,18 @@ void FixNVESpin::initial_integrate(int vflag) // Advance half spins all particles //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 if (extra == SPIN) { - for (int i = 0; i < nlocal; i++){ - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } +#if defined SEQNEI + for (int i = 0; i < nlocal; i++){ + ComputeSpinInteractionsNei(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } +#endif +#if defined SEQ + for (int i = 0; i < nlocal; i++){ + AdvanceSingleSpin(i,0.5*dts,sp,fm); + ComputeSpinInteractions(); + } +#endif } // update half v all particles @@ -125,18 +178,293 @@ void FixNVESpin::initial_integrate(int vflag) x[i][2] += 0.5 * dtv * v[i][2]; } } +} -//#define FORCE_PRINT -#if defined FORCE_PRINT - FILE* file_force=NULL; - file_force=fopen("spin_force_Lammps.dat","a"); - fprintf(file_force,"---------------------------------- \n"); - for(int i=0;inlocal; + + int n_post_integrate = modify->n_post_integrate; + int n_pre_exchange = modify->n_pre_exchange; + int n_pre_neighbor = modify->n_pre_neighbor; + int n_pre_force = modify->n_pre_force; + int n_pre_reverse = modify->n_pre_reverse; + int n_post_force = modify->n_post_force; + int n_end_of_step = modify->n_end_of_step; + + bigint ntimestep; + ntimestep = update->ntimestep; + + //Force compute quantities + int i,j,jj,inum,jnum,itype,jtype; + int *ilist,*jlist,*numneigh,**firstneigh; + double **x = atom->x; + double **sp = atom->sp; + double **fm = atom->fm; + int *type = atom->type; + int newton_pair = force->newton_pair; + + inum = lockpairspin->list->inum; + ilist = lockpairspin->list->ilist; + numneigh = lockpairspin->list->numneigh; + firstneigh = lockpairspin->list->firstneigh; + + double xtmp,ytmp,ztmp; + double rsq,rd,delx,dely,delz; + double cut_ex_2, cut_dmi_2, cut_me_2; + cut_ex_2 = cut_dmi_2 = cut_me_2 = 0.0; + + int eflag = 1; + int vflag = 0; + int pair_compute_flag = 1; + + if (atom->sortfreq > 0) sortflag = 1; + else sortflag = 0; + if (n_post_integrate) modify->post_integrate(); + timer->stamp(Timer::MODIFY); + + // regular communication vs neighbor list rebuild + nflag = neighbor->decide(); + if (nflag == 0) { + timer->stamp(); + comm->forward_comm(); + timer->stamp(Timer::COMM); + } else { + if (n_pre_exchange) { + timer->stamp(); + modify->pre_exchange(); + timer->stamp(Timer::MODIFY); + } + //if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + if (domain->box_change) { + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + } + timer->stamp(); + comm->exchange(); + if (sortflag && ntimestep >= atom->nextsort) atom->sort(); + comm->borders(); + //if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + timer->stamp(Timer::COMM); + if (n_pre_neighbor) { + modify->pre_neighbor(); + timer->stamp(Timer::MODIFY); + } + neighbor->build(); + timer->stamp(Timer::NEIGH); + } + + ///////Force computation for spin i///////////// + i = ilist[ii]; + //Clear atom i + fm[i][0] = fm[i][1] = fm[i][2] = 0.0; + + timer->stamp(); + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + fmi[0] = fmi[1] = fmi[2] = 0.0; + fmj[0] = fmj[1] = fmj[2] = 0.0; + jlist = firstneigh[i]; + jnum = numneigh[i]; + +// printf("Test inum: %g \n",inum); +/* + //Pair interaction + for (int jj = 0; jj < inum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + itype = type[ii]; + jtype = type[j]; + + if (exch_flag) { + cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); + if (rsq <= cut_ex_2) { + lockpairspin->compute_exchange(i,j,rsq,fmi,fmj); + } + } + if (dmi_flag) { + cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); + if (rsq <= cut_dmi_2) { + lockpairspin->compute_dmi(i,j,fmi,fmj); + } + } + if (me_flag) { + cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); + if (rsq <= cut_me_2) { + lockpairspin->compute_me(i,j,fmi,fmj); + } + } + } +*/ + + //Pair interaction + int natom = nlocal + atom->nghost; + for (int k = 0; k < natom; k++) { + delx = xtmp - x[k][0]; + dely = ytmp - x[k][1]; + delz = ztmp - x[k][2]; + rsq = delx*delx + dely*dely + delz*delz; + itype = type[ii]; + jtype = type[k]; + + if (exch_flag) { + cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); + if (rsq <= cut_ex_2) { + lockpairspin->compute_exchange(i,k,rsq,fmi,fmj); + } + } + if (dmi_flag) { + cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); + if (rsq <= cut_dmi_2) { + lockpairspin->compute_dmi(i,k,fmi,fmj); + } + } + if (me_flag) { + cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); + if (rsq <= cut_me_2) { + lockpairspin->compute_me(i,k,fmi,fmj); + } + } + } + + + //post force + if (zeeman_flag) { + lockforcespin->compute_zeeman(i,fmi); + } + if (aniso_flag) { + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + lockforcespin->compute_anisotropy(i,spi,fmi); + } + + //Replace the force by its new value + fm[i][0] = fmi[0]; + fm[i][1] = fmi[1]; + fm[i][2] = fmi[2]; + +} #endif +/* ---------------------------------------------------------------------- */ +void FixNVESpin::ComputeSpinInteractions() +{ + int nflag,sortflag; + int nlocal = atom->nlocal; + + int n_post_integrate = modify->n_post_integrate; + int n_pre_exchange = modify->n_pre_exchange; + int n_pre_neighbor = modify->n_pre_neighbor; + int n_pre_force = modify->n_pre_force; + int n_pre_reverse = modify->n_pre_reverse; + int n_post_force = modify->n_post_force; + int n_end_of_step = modify->n_end_of_step; + + bigint ntimestep; + ntimestep = update->ntimestep; + + //int eflag = update->integrate->eflag; + //int vflag = update->integrate->vflag; + int eflag = 1; + int vflag = 0; + int pair_compute_flag = 1; + + if (atom->sortfreq > 0) sortflag = 1; + else sortflag = 0; + if (n_post_integrate) modify->post_integrate(); + timer->stamp(Timer::MODIFY); + + // regular communication vs neighbor list rebuild + nflag = neighbor->decide(); + if (nflag == 0) { + timer->stamp(); + comm->forward_comm(); + timer->stamp(Timer::COMM); + } else { + if (n_pre_exchange) { + timer->stamp(); + modify->pre_exchange(); + timer->stamp(Timer::MODIFY); + } + //if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + if (domain->box_change) { + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + } + timer->stamp(); + comm->exchange(); + if (sortflag && ntimestep >= atom->nextsort) atom->sort(); + comm->borders(); + //if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + timer->stamp(Timer::COMM); + if (n_pre_neighbor) { + modify->pre_neighbor(); + timer->stamp(Timer::MODIFY); + } + neighbor->build(); + timer->stamp(Timer::NEIGH); + } + + // force computations + // important for pair to come before bonded contributions + // since some bonded potentials tally pairwise energy/virial + // and Pair:ev_tally() needs to be called before any tallying + + size_t nbytes; + nbytes = sizeof(double) * nlocal; + if (force->newton) nbytes += sizeof(double) * atom->nghost; + + atom->avec->force_clear(0,nbytes); + + timer->stamp(); + + if (n_pre_force) { + modify->pre_force(vflag); + timer->stamp(Timer::MODIFY); + } + + if (pair_compute_flag) { + force->pair->compute(eflag,vflag); + timer->stamp(Timer::PAIR); + } + + /*if (kspace_compute_flag) { + force->kspace->compute(eflag,vflag); + timer->stamp(Timer::KSPACE); + }*/ + + if (n_pre_reverse) { + modify->pre_reverse(eflag,vflag); + timer->stamp(Timer::MODIFY); + } + + // reverse communication of forces + + if (force->newton) { + comm->reverse_comm(); + timer->stamp(Timer::COMM); + } + + // force modifications + + if (n_post_force) modify->post_force(vflag); + timer->stamp(Timer::MODIFY); + } /* ---------------------------------------------------------------------- */ @@ -218,8 +546,17 @@ void FixNVESpin::final_integrate() // Advance half spins all particles //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 if (extra == SPIN) { - for (int i = 0; i < nlocal; i++){ - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } +#if defined SEQNEI + for (int i = nlocal-1; i >= 0; i--){ + ComputeSpinInteractionsNei(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } +#endif +#if defined SEQ + for (int i = nlocal-1; i >= 0; i--){ + AdvanceSingleSpin(i,0.5*dts,sp,fm); + ComputeSpinInteractions(); + } +#endif } } diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 31ef30de3e..8f516b2409 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -25,24 +25,34 @@ FixStyle(nve/spin,FixNVESpin) namespace LAMMPS_NS { class FixNVESpin : public FixNVE { - friend class FixSpinDamping; public: FixNVESpin(class LAMMPS *, int, char **); - virtual ~FixNVESpin() {} + virtual ~FixNVESpin(); void init(); virtual void initial_integrate(int); void AdvanceSingleSpin(int, double, double **, double **); virtual void final_integrate(); -//Sorting atoms/spins routine -void SortSpins(); +//#define SEQ +#define SEQNEI + void ComputeSpinInteractions(); + void ComputeSpinInteractionsNei(int); protected: int extra; double dts; //double alpha_t; - + +#if defined SEQNEI + private: + int exch_flag, dmi_flag, me_flag; + int zeeman_flag, aniso_flag; + class PairSpin *lockpairspin; + double *spi, *fmi, *fmj; //Temp var. for compute + class FixForceSpin *lockforcespin; +#endif + //private: //class FixSpinDamping *lockspindamping; }; diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index f09b4d05fd..cdd9ca8e0d 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -25,6 +25,9 @@ #include "update.h" #include +//Add. lib. for full neighb. list +#include "neigh_request.h" + using namespace LAMMPS_NS; using namespace MathConst; @@ -34,7 +37,9 @@ PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) { single_enable = 0; exch_flag = 0; - dmi_flag = 0; + dmi_flag = 0; + me_flag = 0; + } /* ---------------------------------------------------------------------- */ @@ -76,7 +81,7 @@ void PairSpin::compute(int eflag, int vflag) double evdwl,ecoul; double xtmp,ytmp,ztmp; double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; - double cut_ex,cut_dmi,cut_me; + double cut_ex_2,cut_dmi_2,cut_me_2; double rsq,rd,delx,dely,delz; int *ilist,*jlist,*numneigh,**firstneigh; @@ -120,28 +125,27 @@ void PairSpin::compute(int eflag, int vflag) dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance - rd = sqrt(rsq); //Inter-atomic distance itype = type[i]; jtype = type[j]; //Exchange interaction if (exch_flag) { - cut_ex = cut_spin_exchange[itype][jtype]; - if (rd <= cut_ex) { + cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + if (rsq <= cut_ex_2) { compute_exchange(i,j,rsq,fmi,fmj); } } //DM interaction if (dmi_flag){ - cut_dmi = cut_spin_dmi[itype][jtype]; - if (rd <= cut_dmi){ + cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; + if (rsq <= cut_dmi_2){ compute_dmi(i,j,fmi,fmj); } } //ME interaction if (me_flag){ - cut_me = cut_spin_me[itype][jtype]; - if (rd <= cut_me){ + cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; + if (rsq <= cut_me_2){ compute_me(i,j,fmi,fmj); } } @@ -162,7 +166,7 @@ void PairSpin::compute(int eflag, int vflag) } /* ---------------------------------------------------------------------- */ -inline void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj) +void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj) { int *type = atom->type; int itype, jtype; @@ -184,13 +188,12 @@ inline void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, d fmj[0] += Jex*sp[i][0]; fmj[1] += Jex*sp[i][1]; fmj[2] += Jex*sp[i][2]; - + } /* ---------------------------------------------------------------------- */ -inline void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj) +void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj) { - int *type = atom->type; int itype, jtype; double **sp = atom->sp; @@ -212,7 +215,7 @@ inline void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj) } /* ---------------------------------------------------------------------- */ -inline void PairSpin::compute_me(int i, int j, double *fmi, double *fmj) +void PairSpin::compute_me(int i, int j, double *fmi, double *fmj) { int *type = atom->type; int itype, jtype; @@ -247,8 +250,6 @@ inline void PairSpin::compute_me(int i, int j, double *fmi, double *fmj) fmj[1] -= sp[i][2]*meix - sp[i][0]*meiz; fmj[2] -= sp[i][0]*meiy - sp[i][1]*meix; - // printf("test val fmi=%g, fmj=%g \n",fmi[2],fmj[2]); - } /* ---------------------------------------------------------------------- @@ -312,6 +313,7 @@ void PairSpin::settings(int narg, char **arg) if (setflag[i][j]) { cut_spin_exchange[i][j] = cut_spin_pair_global; cut_spin_dmi[i][j] = cut_spin_pair_global; + cut_spin_me[i][j] = cut_spin_pair_global; } } @@ -438,6 +440,13 @@ void PairSpin::init_style() error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); neighbor->request(this,instance_me); + +#define FULLNEI +#if defined FULLNEI + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +#endif } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 8b3e174de6..8df192b69f 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -39,19 +39,22 @@ class PairSpin : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - inline void compute_exchange(int, int, double, double *, double *); - inline void compute_dmi(int, int, double *, double *); - inline void compute_me(int, int, double *, double *); + void compute_exchange(int, int, double, double *, double *); + void compute_dmi(int, int, double *, double *); + void compute_me(int, int, double *, double *); - protected: + //Test for seq. integ. + //protected: int exch_flag,dmi_flag,me_flag; double cut_spin_pair_global; double cut_spin_dipolar_global; double **cut_spin_exchange; //cutting distance exchange - double **cut_spin_dmi; //cutting distance dmi - double **cut_spin_me; //cutting distance me - + double **cut_spin_dmi; //cutting distance dmi + double **cut_spin_me; //cutting distance me + + //Test for seq. integ. + protected: double **J_1, **J_2, **J_3; //exchange coeffs Jij //J1 in eV, J2 adim and J3 in Ang double **DM; diff --git a/src/modify.cpp b/src/modify.cpp index 64970f2cf9..86cfdda8b6 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -1,4 +1,5 @@ /* ---------------------------------------------------------------------- +eoundary p f f LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov From b934621651840fac17a3d2f9c6cd969b56326722 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 19 Jun 2017 10:43:54 -0600 Subject: [PATCH 009/158] Implementation of SeqNei V1 (Real) Still both Seq and SeqNei versions In SeqNei, loop on Neighb not working yet --- src/atom_vec_spin.cpp | 951 ++++++++++++++++++++++++++++++++++++++ src/atom_vec_spin.h | 90 ++++ src/compute_spin.cpp | 145 ++++++ src/compute_spin.h | 71 +++ src/fix_force_spin.cpp | 255 ++++++++++ src/fix_force_spin.h | 92 ++++ src/fix_langevin_spin.cpp | 200 ++++++++ src/fix_langevin_spin.h | 106 +++++ src/fix_nve_spin.cpp | 562 ++++++++++++++++++++++ src/fix_nve_spin.h | 90 ++++ src/pair_spin.cpp | 558 ++++++++++++++++++++++ src/pair_spin.h | 96 ++++ 12 files changed, 3216 insertions(+) create mode 100644 src/atom_vec_spin.cpp create mode 100644 src/atom_vec_spin.h create mode 100644 src/compute_spin.cpp create mode 100644 src/compute_spin.h create mode 100644 src/fix_force_spin.cpp create mode 100644 src/fix_force_spin.h create mode 100644 src/fix_langevin_spin.cpp create mode 100644 src/fix_langevin_spin.h create mode 100644 src/fix_nve_spin.cpp create mode 100644 src/fix_nve_spin.h create mode 100755 src/pair_spin.cpp create mode 100755 src/pair_spin.h diff --git a/src/atom_vec_spin.cpp b/src/atom_vec_spin.cpp new file mode 100644 index 0000000000..d31f4691d1 --- /dev/null +++ b/src/atom_vec_spin.cpp @@ -0,0 +1,951 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "atom_vec_spin.h" +#include "atom.h" +#include "comm.h" +#include "domain.h" +#include "modify.h" +#include "fix.h" +#include "memory.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) +{ + molecular = 0; + mass_type = 1; //check why + + //comm_x_only = 0; + comm_x_only = 1; + //comm_f_only = 1; + comm_f_only = 0; + size_forward = 7; + size_reverse = 6; + size_border = 11; + size_velocity = 3; + size_data_atom = 9; //to check later + size_data_vel = 4; + xcol_data = 4; + + forceclearflag = 1; + atom->mumag_flag = atom->sp_flag = 1; + +} + + +/* ---------------------------------------------------------------------- + grow atom arrays + n = 0 grows arrays by a chunk + n > 0 allocates arrays to size n +------------------------------------------------------------------------- */ + +void AtomVecSpin::grow(int n) +{ + if (n == 0) grow_nmax(); + else nmax = n; + atom->nmax = nmax; + if (nmax < 0 || nmax > MAXSMALLINT) + error->one(FLERR,"Per-processor system is too big"); + + tag = memory->grow(atom->tag,nmax,"atom:tag"); + type = memory->grow(atom->type,nmax,"atom:type"); + mask = memory->grow(atom->mask,nmax,"atom:mask"); + image = memory->grow(atom->image,nmax,"atom:image"); + x = memory->grow(atom->x,nmax,3,"atom:x"); + v = memory->grow(atom->v,nmax,3,"atom:v"); + f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); + //Allocating mag. quantities + mumag = memory->grow(atom->mumag,nmax,"atom:mumag"); + sp = memory->grow(atom->sp,nmax,4,"atom:sp"); + fm = memory->grow(atom->fm,nmax*comm->nthreads,3,"atom:fm"); + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); +} + +/* ---------------------------------------------------------------------- + reset local array ptrs +------------------------------------------------------------------------- */ + +void AtomVecSpin::grow_reset() +{ + tag = atom->tag; type = atom->type; + mask = atom->mask; image = atom->image; + x = atom->x; v = atom->v; f = atom->f; + mumag = atom->mumag; sp = atom->sp; fm = atom->fm; +} + + +/* ---------------------------------------------------------------------- + copy atom I info to atom J +------------------------------------------------------------------------- */ + +void AtomVecSpin::copy(int i, int j, int delflag) +{ + tag[j] = tag[i]; + type[j] = type[i]; + mask[j] = mask[i]; + image[j] = image[i]; + x[j][0] = x[i][0]; + x[j][1] = x[i][1]; + x[j][2] = x[i][2]; + v[j][0] = v[i][0]; + v[j][1] = v[i][1]; + v[j][2] = v[i][2]; + + mumag[j] = mumag[i]; + sp[j][0] = sp[i][0]; + sp[j][1] = sp[i][1]; + sp[j][2] = sp[i][2]; + sp[j][3] = sp[i][3]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_comm(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_comm_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; + dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; + dz = pbc[2]*domain->zprd; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } + } + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_comm_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpin::unpack_comm(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpin::unpack_comm_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::unpack_comm_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_reverse(int n, int first, double *buf) +{ + int i,m,last; + m = 0; + last = first + n; + for (i = first; i < last; i++) { + buf[m++] = f[i][0]; + buf[m++] = f[i][1]; + buf[m++] = f[i][2]; + buf[m++] = fm[i][0]; + buf[m++] = fm[i][1]; + buf[m++] = fm[i][2]; + } + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpin::unpack_reverse(int n, int *list, double *buf) +{ + int i,j,m; + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + f[j][0] += buf[m++]; + f[j][1] += buf[m++]; + f[j][2] += buf[m++]; + fm[j][0] += buf[m++]; + fm[j][1] += buf[m++]; + fm[j][2] += buf[m++]; + } +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_border(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_border_vel(int n, int *list, double *buf, + int pbc_flag, int *pbc) +{ + int i,j,m; + double dx,dy,dz,dvx,dvy,dvz; + + m = 0; + if (pbc_flag == 0) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0]; + buf[m++] = x[j][1]; + buf[m++] = x[j][2]; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + if (domain->triclinic == 0) { + dx = pbc[0]*domain->xprd; + dy = pbc[1]*domain->yprd; + dz = pbc[2]*domain->zprd; + } else { + dx = pbc[0]; + dy = pbc[1]; + dz = pbc[2]; + } + if (!deform_vremap) { + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } else { + dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; + dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; + dvz = pbc[2]*h_rate[2]; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = x[j][0] + dx; + buf[m++] = x[j][1] + dy; + buf[m++] = x[j][2] + dz; + buf[m++] = ubuf(tag[j]).d; + buf[m++] = ubuf(type[j]).d; + buf[m++] = ubuf(mask[j]).d; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + if (mask[i] & deform_groupbit) { + buf[m++] = v[j][0] + dvx; + buf[m++] = v[j][1] + dvy; + buf[m++] = v[j][2] + dvz; + } else { + buf[m++] = v[j][0]; + buf[m++] = v[j][1]; + buf[m++] = v[j][2]; + } + } + } + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); + + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::pack_border_hybrid(int n, int *list, double *buf) +{ + int i,j,m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + buf[m++] = mumag[j]; + buf[m++] = sp[j][0]; + buf[m++] = sp[j][1]; + buf[m++] = sp[j][2]; + buf[m++] = sp[j][3]; + } + + return m; +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpin::unpack_border(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + mumag[i] = buf[m++]; + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); + +} + +/* ---------------------------------------------------------------------- */ + +void AtomVecSpin::unpack_border_vel(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + if (i == nmax) grow(0); + x[i][0] = buf[m++]; + x[i][1] = buf[m++]; + x[i][2] = buf[m++]; + tag[i] = (tagint) ubuf(buf[m++]).i; + type[i] = (int) ubuf(buf[m++]).i; + mask[i] = (int) ubuf(buf[m++]).i; + mumag[i] = buf[m++]; + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; + v[i][0] = buf[m++]; + v[i][1] = buf[m++]; + v[i][2] = buf[m++]; + } + + if (atom->nextra_border) + for (int iextra = 0; iextra < atom->nextra_border; iextra++) + m += modify->fix[atom->extra_border[iextra]]-> + unpack_border(n,first,&buf[m]); + +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::unpack_border_hybrid(int n, int first, double *buf) +{ + int i,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + mumag[i] = buf[m++]; + sp[i][0] = buf[m++]; + sp[i][1] = buf[m++]; + sp[i][2] = buf[m++]; + sp[i][3] = buf[m++]; + } + + return m; +} + +/* ---------------------------------------------------------------------- + pack all atom quantities for shipping to another proc + xyz must be 1st 3 values, so that comm::exchange can test on them +------------------------------------------------------------------------- */ + +int AtomVecSpin::pack_exchange(int i, double *buf) +{ + int m = 1; + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + + buf[m++] = mumag[i]; + buf[m++] = sp[i][0]; + buf[m++] = sp[i][1]; + buf[m++] = sp[i][2]; + buf[m++] = sp[i][3]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- */ + +int AtomVecSpin::unpack_exchange(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + + mumag[nlocal] = buf[m++]; + sp[nlocal][0] = buf[m++]; + sp[nlocal][1] = buf[m++]; + sp[nlocal][2] = buf[m++]; + sp[nlocal][3] = buf[m++]; + + if (atom->nextra_grow) + for (int iextra = 0; iextra < atom->nextra_grow; iextra++) + m += modify->fix[atom->extra_grow[iextra]]-> + unpack_exchange(nlocal,&buf[m]); + + atom->nlocal++; + + return m; +} + +/* ---------------------------------------------------------------------- + size of restart data for all atoms owned by this proc + include extra data stored by fixes +------------------------------------------------------------------------- */ + +int AtomVecSpin::size_restart() +{ + int i; + + int nlocal = atom->nlocal; + int n = 16 * nlocal; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + for (i = 0; i < nlocal; i++) + n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); + + return n; +} + +/* ---------------------------------------------------------------------- + pack atom I's data for restart file including extra quantities + xyz must be 1st 3 values, so that read_restart can test on them + molecular types may be negative, but write as positive +------------------------------------------------------------------------- */ + +int AtomVecSpin::pack_restart(int i, double *buf) +{ + int m = 1; + + buf[m++] = x[i][0]; + buf[m++] = x[i][1]; + buf[m++] = x[i][2]; + buf[m++] = ubuf(tag[i]).d; + buf[m++] = ubuf(type[i]).d; + buf[m++] = ubuf(mask[i]).d; + buf[m++] = ubuf(image[i]).d; + buf[m++] = v[i][0]; + buf[m++] = v[i][1]; + buf[m++] = v[i][2]; + + buf[m++] = mumag[i]; + buf[m++] = sp[i][0]; + buf[m++] = sp[i][1]; + buf[m++] = sp[i][2]; + buf[m++] = sp[i][3]; + + if (atom->nextra_restart) + for (int iextra = 0; iextra < atom->nextra_restart; iextra++) + m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); + + buf[0] = m; + return m; +} + +/* ---------------------------------------------------------------------- + unpack data for one atom from restart file including extra quantities +------------------------------------------------------------------------- */ + +int AtomVecSpin::unpack_restart(double *buf) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) { + grow(0); + if (atom->nextra_store) + memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); + } + + int m = 1; + x[nlocal][0] = buf[m++]; + x[nlocal][1] = buf[m++]; + x[nlocal][2] = buf[m++]; + tag[nlocal] = (tagint) ubuf(buf[m++]).i; + type[nlocal] = (int) ubuf(buf[m++]).i; + mask[nlocal] = (int) ubuf(buf[m++]).i; + image[nlocal] = (imageint) ubuf(buf[m++]).i; + v[nlocal][0] = buf[m++]; + v[nlocal][1] = buf[m++]; + v[nlocal][2] = buf[m++]; + + mumag[nlocal] = buf[m++]; + sp[nlocal][0] = buf[m++]; + sp[nlocal][1] = buf[m++]; + sp[nlocal][2] = buf[m++]; + sp[nlocal][3] = buf[m++]; + + double **extra = atom->extra; + if (atom->nextra_store) { + int size = static_cast (buf[0]) - m; + for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; + } + + atom->nlocal++; + return m; +} + +/* ---------------------------------------------------------------------- + create one atom of itype at coord + set other values to defaults +------------------------------------------------------------------------- */ + +void AtomVecSpin::create_atom(int itype, double *coord) +{ + + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = 0; + type[nlocal] = itype; + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + mask[nlocal] = 1; + image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | + ((imageint) IMGMAX << IMGBITS) | IMGMAX; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + mumag[nlocal] = 0.0; + sp[nlocal][0] = 0.0; + sp[nlocal][1] = 0.0; + sp[nlocal][2] = 0.0; + sp[nlocal][3] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack one line from Atoms section of data file + initialize other atom quantities +------------------------------------------------------------------------- */ + +void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) +{ + int nlocal = atom->nlocal; + if (nlocal == nmax) grow(0); + + tag[nlocal] = ATOTAGINT(values[0]); + type[nlocal] = atoi(values[1]); + if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) + error->one(FLERR,"Invalid atom type in Atoms section of data file"); + + mumag[nlocal] = atof(values[2]); + + x[nlocal][0] = coord[0]; + x[nlocal][1] = coord[1]; + x[nlocal][2] = coord[2]; + + sp[nlocal][0] = atof(values[6]); + sp[nlocal][1] = atof(values[7]); + sp[nlocal][2] = atof(values[8]); + sp[nlocal][3] = sqrt(sp[nlocal][0]*sp[nlocal][0] + + sp[nlocal][1]*sp[nlocal][1] + + sp[nlocal][2]*sp[nlocal][2]); + + image[nlocal] = imagetmp; + + mask[nlocal] = 1; + v[nlocal][0] = 0.0; + v[nlocal][1] = 0.0; + v[nlocal][2] = 0.0; + + atom->nlocal++; +} + +/* ---------------------------------------------------------------------- + unpack hybrid quantities from one line in Atoms section of data file + initialize other atom quantities for this sub-style +------------------------------------------------------------------------- */ + +int AtomVecSpin::data_atom_hybrid(int nlocal, char **values) +{ + mumag[nlocal] = atof(values[0]); + sp[nlocal][0] = atof(values[1]); + sp[nlocal][1] = atof(values[2]); + sp[nlocal][2] = atof(values[3]); + sp[nlocal][3] = sqrt(sp[nlocal][0]*sp[nlocal][0] + + sp[nlocal][1]*sp[nlocal][1] + + sp[nlocal][2]*sp[nlocal][2]); + + return 4; +} + +/* ---------------------------------------------------------------------- + pack atom info for data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecSpin::pack_data(double **buf) +{ + int nlocal = atom->nlocal; + for (int i = 0; i < nlocal; i++) { + buf[i][0] = ubuf(tag[i]).d; + buf[i][1] = ubuf(type[i]).d; + buf[i][2] = mumag[i]; + buf[i][3] = x[i][0]; + buf[i][4] = x[i][1]; + buf[i][5] = x[i][2]; + buf[i][6] = sp[i][0]; + buf[i][7] = sp[i][1]; + buf[i][8] = sp[i][2]; + buf[i][9] = sp[i][3]; + buf[i][10] = ubuf((image[i] & IMGMASK) - IMGMAX).d; + buf[i][11] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][12] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; + } +} + +/* ---------------------------------------------------------------------- + pack hybrid atom info for data file +------------------------------------------------------------------------- */ + +int AtomVecSpin::pack_data_hybrid(int i, double *buf) +{ + buf[0] = mumag[i]; + buf[1] = sp[i][0]; + buf[2] = sp[i][1]; + buf[3] = sp[i][2]; + buf[4] = sp[i][3]; + + return 5; +} + +/* ---------------------------------------------------------------------- + write atom info to data file including 3 image flags +------------------------------------------------------------------------- */ + +void AtomVecSpin::write_data(FILE *fp, int n, double **buf) +{ + for (int i = 0; i < n; i++) + fprintf(fp,TAGINT_FORMAT \ + " %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e " + "%-1.16e %d %d %d\n", + (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, + buf[i][2],buf[i][3],buf[i][4], + buf[i][5],buf[i][6],buf[i][7],buf[i][8],buf[i][9], + (int) ubuf(buf[i][10]).i,(int) ubuf(buf[i][11]).i, + (int) ubuf(buf[i][12]).i); +} + +/* ---------------------------------------------------------------------- + write hybrid atom info to data file +------------------------------------------------------------------------- */ + +int AtomVecSpin::write_data_hybrid(FILE *fp, double *buf) +{ + fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3],buf[4]); + return 4; +} + +/* ---------------------------------------------------------------------- + return # of bytes of allocated memory +------------------------------------------------------------------------- */ + +bigint AtomVecSpin::memory_usage() +{ + bigint bytes = 0; + + if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); + if (atom->memcheck("type")) bytes += memory->usage(type,nmax); + if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); + if (atom->memcheck("image")) bytes += memory->usage(image,nmax); + if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); + if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); + if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); + + if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); + if (atom->memcheck("mumag")) bytes += memory->usage(mumag,nmax); + if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4); + + return bytes; +} + +void AtomVecSpin::force_clear(int n, size_t nbytes) +{ + memset(&atom->f[0][0],0,3*nbytes); + memset(&atom->fm[0][0],0,3*nbytes); +} + + diff --git a/src/atom_vec_spin.h b/src/atom_vec_spin.h new file mode 100644 index 0000000000..f4b13926f0 --- /dev/null +++ b/src/atom_vec_spin.h @@ -0,0 +1,90 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef ATOM_CLASS + +AtomStyle(spin,AtomVecSpin) + +#else + +#ifndef LMP_ATOM_VEC_SPIN_H +#define LMP_ATOM_VEC_SPIN_H + +#include "atom_vec.h" + +namespace LAMMPS_NS { + +class AtomVecSpin : public AtomVec { + public: + AtomVecSpin(class LAMMPS *); + void grow(int); + void grow_reset(); + void copy(int, int, int); + int pack_comm(int, int *, double *, int, int *); + int pack_comm_vel(int, int *, double *, int, int *); + int pack_comm_hybrid(int, int *, double *); + void unpack_comm(int, int, double *); + void unpack_comm_vel(int, int, double *); + int unpack_comm_hybrid(int, int, double *); + int pack_reverse(int, int, double *); + void unpack_reverse(int, int *, double *); + int pack_border(int, int *, double *, int, int *); + int pack_border_vel(int, int *, double *, int, int *); + int pack_border_hybrid(int, int *, double *); + void unpack_border(int, int, double *); + void unpack_border_vel(int, int, double *); + int unpack_border_hybrid(int, int, double *); + int pack_exchange(int, double *); + int unpack_exchange(double *); + int size_restart(); + int pack_restart(int, double *); + int unpack_restart(double *); + void create_atom(int, double *); + void data_atom(double *, imageint, char **); + int data_atom_hybrid(int, char **); + void pack_data(double **); + int pack_data_hybrid(int, double *); + void write_data(FILE *, int, double **); + int write_data_hybrid(FILE *, double *); + bigint memory_usage(); + + //Test force clear + void force_clear(int, size_t); + + + private: + tagint *tag; + int *type,*mask; + imageint *image; + double **x,**v,**f; //MD quantities: position, velocity and force + double *mumag,**sp, **fm; //Magnetic quantities: mu, spin direction, magnetic force + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Per-processor system is too big + +The number of owned atoms plus ghost atoms on a single +processor must fit in 32-bit integer. + +E: Invalid atom type in Atoms section of data file + +Atom types must range from 1 to specified # of types. + +*/ diff --git a/src/compute_spin.cpp b/src/compute_spin.cpp new file mode 100644 index 0000000000..370a2848a7 --- /dev/null +++ b/src/compute_spin.cpp @@ -0,0 +1,145 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include "compute_spin.h" +#include "atom.h" +#include "update.h" +#include "modify.h" +#include "domain.h" +#include "memory.h" +#include "error.h" +#include "math_special.h" +#include "math_const.h" +#include "force.h" + +using namespace LAMMPS_NS; +using namespace MathSpecial; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : + Compute(lmp, narg, arg), mag(NULL) +{ + if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); + + vector_flag = 1; + size_vector = 7; + extvector = 0; + + init(); + + allocate(); + +} + +/* ---------------------------------------------------------------------- */ + +ComputeSpin::~ComputeSpin() +{ + memory->destroy(mag); +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSpin::init() +{ + hbar = force->hplanck/MY_2PI; + kb = force->boltz; +} + +/* ---------------------------------------------------------------------- */ + +void ComputeSpin::compute_vector() +{ + int i, index; + + invoked_vector = update->ntimestep; + + countsp = countsptot = 0.0; + mag[0] = mag[1] = mag[2] = mag[3] = 0.0; + magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0; + magenergy = magenergytot = 0.0; + tempnum = tempnumtot = 0.0; + tempdenom = tempdenomtot = 0.0; + spintemperature = 0.0; + + double **x = atom->x; + int *mask = atom->mask; + int *type = atom->type; + imageint *image = atom->image; + double *mumag = atom->mumag; + double **sp = atom->sp; + double **fm = atom->fm; + double tx,ty,tz; + + int nlocal = atom->nlocal; + + // compute total magnetization and magnetic energy + // compute spin temperature; See Nurdin et al., Phys. Rev. E 61, 2000 + for (i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (atom->mumag_flag && atom->sp_flag) { + mag[0] += sp[i][0]; + mag[1] += sp[i][1]; + mag[2] += sp[i][2]; + magenergy += mumag[i]*sp[i][0]*fm[i][0]; + magenergy += mumag[i]*sp[i][1]*fm[i][1]; + magenergy += mumag[i]*sp[i][2]*fm[i][2]; + tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; + ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; + tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; + tempnum += tx*tx+ty*ty+tz*tz; + tempdenom += sp[i][0]*sp[i][0]+sp[i][1]*sp[i][1]+sp[i][2]*sp[i][2]; + countsp++; + } + } + else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); + } + + MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&tempdenom,&tempdenomtot,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&countsp,&countsptot,1,MPI_DOUBLE,MPI_SUM,world); + + double scale = 1.0/countsptot; + magtot[0] *= scale; + magtot[1] *= scale; + magtot[2] *= scale; + magtot[3] = sqrt(square(magtot[0])+square(magtot[1])+square(magtot[2])); + spintemperature = hbar*tempnumtot/2.0/kb/tempdenomtot; + + vector[0] = invoked_vector*update->dt; + vector[1] = magtot[0]; + vector[2] = magtot[1]; + vector[3] = magtot[2]; + vector[4] = magtot[3]; + vector[5] = -0.5*magenergytot*hbar; + vector[6] = spintemperature; + +} + +/* ---------------------------------------------------------------------- + free and reallocate arrays +------------------------------------------------------------------------- */ + +void ComputeSpin::allocate() +{ + memory->destroy(mag); + memory->create(mag,4,"compute/spin:mag"); + memory->create(magtot,5,"compute/spin:mag"); + memory->create(vector,7,"compute/spin:vector"); +} + diff --git a/src/compute_spin.h b/src/compute_spin.h new file mode 100644 index 0000000000..a20b956b01 --- /dev/null +++ b/src/compute_spin.h @@ -0,0 +1,71 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef COMPUTE_CLASS + +ComputeStyle(compute/spin,ComputeSpin) + +#else + +#ifndef LMP_COMPUTE_SPIN_H +#define LMP_COMPUTE_SPIN_H + +#include "compute.h" + +namespace LAMMPS_NS { + +class ComputeSpin : public Compute { + public: + ComputeSpin(class LAMMPS *, int, char **); + ~ComputeSpin(); + void init(); + void compute_vector(); + + private: + double *mag; + double *magtot; + double magenergy; + double magenergytot; + double tempnum,tempnumtot; + double tempdenom,tempdenomtot; + double spintemperature; + double kb,hbar; + int countsp; + int countsptot; + int usecenter; + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Chunk/atom compute does not exist for compute compute/spin + +Self-explanatory. + +E: Compute compute/spin does not use chunk/atom compute + +The style of the specified compute is not chunk/atom. + +*/ diff --git a/src/fix_force_spin.cpp b/src/fix_force_spin.cpp new file mode 100644 index 0000000000..27408456d6 --- /dev/null +++ b/src/fix_force_spin.cpp @@ -0,0 +1,255 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "fix_force_spin.h" +#include "atom.h" +#include "update.h" +#include "domain.h" +#include "respa.h" +#include "modify.h" +#include "input.h" +#include "variable.h" +#include "math_const.h" +#include "error.h" +#include "force.h" +#include "memory.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +enum{ZEEMAN,ANISOTROPY}; +enum{CONSTANT,EQUAL}; + +/* ---------------------------------------------------------------------- */ + +FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +{ + + if (narg < 7) error->all(FLERR,"Illegal fix spin command"); + // 7 arguments for a force/spin fix command: + //(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) + + //Magnetic interactions only coded for cartesian coordinates + + dynamic_group_allow = 1; + scalar_flag = 1; + global_freq = 1; + extscalar = 1; + respa_level_support = 1; + ilevel_respa = 0; + + magstr = NULL; + magfieldstyle = CONSTANT; + + H_field = 0.0; + Hx = Hy = Hz = 0.0; + Ka = 0.0; + Kax = Kay = Kaz = 0.0; + + zeeman_flag = aniso_flag = 0; + + if (strcmp(arg[3],"zeeman") == 0) { + if (narg != 8) error->all(FLERR,"Illegal fix zeeman command"); + style = ZEEMAN; + zeeman_flag = 1; + H_field = force->numeric(FLERR,arg[4]); + Hx = force->numeric(FLERR,arg[5]); + Hy = force->numeric(FLERR,arg[6]); + Hz = force->numeric(FLERR,arg[7]); + magfieldstyle = CONSTANT; + } else if (strcmp(arg[3],"anisotropy") == 0) { + if (narg != 8) error->all(FLERR,"Illegal fix anisotropy command"); + style = ANISOTROPY; + aniso_flag = 1; + Ka = force->numeric(FLERR,arg[4]); + Kax = force->numeric(FLERR,arg[5]); + Kay = force->numeric(FLERR,arg[6]); + Kaz = force->numeric(FLERR,arg[7]); + } else error->all(FLERR,"Illegal fix force/spin command"); + + degree2rad = MY_PI/180.0; + time_origin = update->ntimestep; + + eflag = 0; + emag = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +FixForceSpin::~FixForceSpin() +{ + memory->destroy(spi); + memory->destroy(fmi); + delete [] magstr; +} + +/* ---------------------------------------------------------------------- */ + +int FixForceSpin::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= THERMO_ENERGY; + mask |= POST_FORCE_RESPA; + return mask; +} + + +/* ---------------------------------------------------------------------- */ + +void FixForceSpin::init() +{ + double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) + double mub = 5.78901e-5; //in eV/T + double gyro = mub/hbar; //in rad.THz/T + + H_field *= gyro; //in rad.THz + Ka /= hbar; //in rad.THz + + if (strstr(update->integrate_style,"respa")) { + ilevel_respa = ((Respa *) update->integrate)->nlevels-1; + if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa); + } + + // check variables + if (magstr) { + magvar = input->variable->find(magstr); + if (magvar < 0) + error->all(FLERR,"Variable name for fix magnetic field does not exist"); + if (!input->variable->equalstyle(magvar)) + error->all(FLERR,"Variable for fix magnetic field is invalid style"); + } + + varflag = CONSTANT; + if (magfieldstyle != CONSTANT) varflag = EQUAL; + + // set magnetic field components once and for all + if (varflag == CONSTANT) set_magneticforce(); + + memory->create(spi,3,"forcespin:spi"); + memory->create(fmi,3,"forcespin:fmi"); + +} + +/* ---------------------------------------------------------------------- */ + +void FixForceSpin::setup(int vflag) +{ + if (strstr(update->integrate_style,"verlet")) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa); + post_force_respa(vflag,ilevel_respa,0); + ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixForceSpin::post_force(int vflag) +{ + // update gravity due to variables + if (varflag != CONSTANT) { + modify->clearstep_compute(); + modify->addstep_compute(update->ntimestep + 1); + set_magneticforce(); //Update value of the mag. field if time-dependent + } + +// double **x = atom->x; + double **sp = atom->sp; + double *mumag = atom->mumag; + double **fm = atom->fm; + int nlocal = atom->nlocal; + double scalar; + + eflag = 0; + emag = 0.0; + + for (int i = 0; i < nlocal; i++) { + fmi[0] = fmi[1] = fmi[2] = 0.0; + //if (style == ZEEMAN) { + if (zeeman_flag) { + compute_zeeman(i,fmi); + } + //if (style == ANISOTROPY) { + if (aniso_flag) { + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + compute_anisotropy(i,spi,fmi); + } + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + } +} + + +/* ---------------------------------------------------------------------- */ +void FixForceSpin::compute_zeeman(int i, double *fmi) +{ +double *mumag = atom->mumag; + fmi[0] += mumag[i]*xmag; + fmi[1] += mumag[i]*ymag; + fmi[2] += mumag[i]*zmag; +} + +void FixForceSpin::compute_anisotropy(int i, double * spi, double *fmi) +{ + double scalar = Kax*spi[0] + Kay*spi[1] + Kaz*spi[2]; + fmi[0] += scalar*xmag; + fmi[1] += scalar*ymag; + fmi[2] += scalar*zmag; +} + +/* ---------------------------------------------------------------------- */ + +void FixForceSpin::post_force_respa(int vflag, int ilevel, int iloop) +{ + if (ilevel == ilevel_respa) post_force(vflag); +} + +/* ---------------------------------------------------------------------- */ +//No acceleration for magnetic EOM, only a "magnetic force" +void FixForceSpin::set_magneticforce() +{ + if (style == ZEEMAN) { + xmag = H_field*Hx; + ymag = H_field*Hy; + zmag = H_field*Hz; + } + if (style == ANISOTROPY) { + xmag = 2.0*Ka*Kax; + ymag = 2.0*Ka*Kay; + zmag = 2.0*Ka*Kaz; + } +} + +/* ---------------------------------------------------------------------- + potential energy in magnetic field +------------------------------------------------------------------------- */ + +double FixForceSpin::compute_scalar() +{ + // only sum across procs one time + if (eflag == 0) { + MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world); + eflag = 1; + } + return emag_all; +} diff --git a/src/fix_force_spin.h b/src/fix_force_spin.h new file mode 100644 index 0000000000..a422abad2c --- /dev/null +++ b/src/fix_force_spin.h @@ -0,0 +1,92 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(force/spin,FixForceSpin) + +#else + +#ifndef LMP_FIX_FORCE_SPIN_H +#define LMP_FIX_FORCE_SPIN_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixForceSpin : public Fix { + friend class FixPour; + + public: + FixForceSpin(class LAMMPS *, int, char **); + ~FixForceSpin(); + int setmask(); + void init(); + void setup(int); + virtual void post_force(int); + virtual void post_force_respa(int, int, int); + double compute_scalar(); + + int zeeman_flag, aniso_flag; + void compute_zeeman(int, double *); + void compute_anisotropy(int, double *, double *); + + protected: + int style; + + double xmag, ymag, zmag; //Magnetic force + double degree2rad; + int ilevel_respa; + int time_origin; + int eflag; + double emag, emag_all; + + int varflag; + int magfieldstyle; + int magvar; + char *magstr; + + double H_field; //Zeeman field intensity and direction + double Hx, Hy, Hz; + + double Ka; //Magnetic anisotropy intensity and direction + double Kax, Kay, Kaz; + + double *spi, *fmi; //Temp var. in compute + + void set_magneticforce(); + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Variable name for fix force/spin does not exist + +Self-explanatory. + +E: Variable for fix force/spin is invalid style + +Only equal-style variables can be used. + +*/ diff --git a/src/fix_langevin_spin.cpp b/src/fix_langevin_spin.cpp new file mode 100644 index 0000000000..ab76051f08 --- /dev/null +++ b/src/fix_langevin_spin.cpp @@ -0,0 +1,200 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally + Aidan Thompson (SNL) GJF formulation +------------------------------------------------------------------------- */ + +#include +#include +#include +#include +#include "fix_langevin_spin.h" +#include "math_extra.h" +#include "atom.h" +#include "atom_vec_ellipsoid.h" +#include "force.h" +#include "update.h" +#include "modify.h" +#include "compute.h" +#include "domain.h" +#include "region.h" +#include "respa.h" +#include "comm.h" +#include "input.h" +#include "variable.h" +#include "random_mars.h" +#include "memory.h" +#include "error.h" +#include "group.h" +#include "math_const.h" +#include "random_park.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : + Fix(lmp, narg, arg), id_temp(NULL), random(NULL) +{ + if (narg != 7) error->all(FLERR,"Illegal fix langevin/spin command"); + + dynamic_group_allow = 1; + scalar_flag = 1; + global_freq = 1; + extscalar = 1; + nevery = 1; + + temp = force->numeric(FLERR,arg[3]); + alpha_t = force->numeric(FLERR,arg[4]); + alpha_l = force->numeric(FLERR,arg[5]); + seed = force->inumeric(FLERR,arg[6]); + + if (alpha_t < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); + if (alpha_l < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); + if (seed <= 0) error->all(FLERR,"Illegal fix langevin/spin seed must be > 0"); + + // initialize Marsaglia RNG with processor-unique seed + //random = new RanMars(lmp,seed + comm->me); + random = new RanPark(lmp,seed + comm->me); + +} + +/* ---------------------------------------------------------------------- */ + +FixLangevinSpin::~FixLangevinSpin() +{ + delete random; +} + +/* ---------------------------------------------------------------------- */ + +int FixLangevinSpin::setmask() +{ + int mask = 0; + mask |= POST_FORCE; + mask |= POST_FORCE_RESPA; + mask |= END_OF_STEP; + mask |= THERMO_ENERGY; + return mask; +} + +/* ---------------------------------------------------------------------- */ + +void FixLangevinSpin::init() +{ + // warn if any fix comes after this one + int after = 0; + int flag_force = 0; + int flag_lang = 0; + for (int i = 0; i < modify->nfix; i++) { + if (strcmp("force/spin",modify->fix[i]->style)==0) flag_force = MAX(flag_force,i); + if (strcmp("langevin/spin",modify->fix[i]->style)==0) flag_lang = i; + } + if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin should come after all other spin fixes"); + + dts = update->dt; + Gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); + + double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) + double kb = force->boltz; + D = (MY_2PI*Gil_factor*kb*temp)/hbar/dts; + sigma = sqrt(D); +} + +/* ---------------------------------------------------------------------- */ + +void FixLangevinSpin::setup(int vflag) +{ + if (strstr(update->integrate_style,"verlet")) + post_force(vflag); + else { + ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); + post_force_respa(vflag,nlevels_respa-1,0); + ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); + } +} + +/* ---------------------------------------------------------------------- */ + +void FixLangevinSpin::post_force(int vflag) +{ + double **sp = atom->sp; + double **fm = atom->fm; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + double sx, sy, sz; + double fmx, fmy, fmz; + double cpx, cpy, cpz; + double rx, ry, rz; + + // add the damping to the effective field of each spin + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + sx = sp[i][0]; + sy = sp[i][1]; + sz = sp[i][2]; + + fmx = fm[i][0]; + fmy = fm[i][1]; + fmz = fm[i][2]; + + cpx = fmy*sz - fmz*sy;//Computing cross product + cpy = fmz*sx - fmx*sz; + cpz = fmx*sy - fmy*sx; + + fmx -= alpha_t*cpx;//Taking the damping value away + fmy -= alpha_t*cpy; + fmz -= alpha_t*cpz; + + fm[i][0] = fmx; + fm[i][1] = fmy; + fm[i][2] = fmz; + } + + //apply thermal effects adding random fields to fm + for (int i = 0; i < nlocal; i++) + if (mask[i] & groupbit) { + #define GAUSSIAN_R + #if defined GAUSSIAN_R + rx = sigma*random->gaussian();//Drawing random distributions + ry = sigma*random->gaussian(); + rz = sigma*random->gaussian(); + #else + rx = sigma*(random->uniform() - 0.5); + ry = sigma*(random->uniform() - 0.5); + rz = sigma*(random->uniform() - 0.5); + #endif + + fm[i][0] += rx;//Adding random field + fm[i][1] += ry; + fm[i][2] += rz; + + fm[i][0] *= Gil_factor;//Multiplying by Gilbert's prefactor + fm[i][1] *= Gil_factor; + fm[i][2] *= Gil_factor; + + } +} + +/* ---------------------------------------------------------------------- */ + +void FixLangevinSpin::post_force_respa(int vflag, int ilevel, int iloop) +{ + if (ilevel == nlevels_respa-1) post_force(vflag); +} + diff --git a/src/fix_langevin_spin.h b/src/fix_langevin_spin.h new file mode 100644 index 0000000000..ffd94745e2 --- /dev/null +++ b/src/fix_langevin_spin.h @@ -0,0 +1,106 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(langevin/spin,FixLangevinSpin) + +#else + +#ifndef LMP_FIX_LANGEVIN_SPIN_H +#define LMP_FIX_LANGEVIN_SPIN_H + +#include "fix.h" + +namespace LAMMPS_NS { + +class FixLangevinSpin : public Fix { + public: + FixLangevinSpin(class LAMMPS *, int, char **); + virtual ~FixLangevinSpin(); + int setmask(); + void init(); + void setup(int); + virtual void post_force(int); + void post_force_respa(int, int, int); + + protected: + //First mag. quantities + int transv_damp_flag, long_damp_flag; //Flags for transverse or longitudinal mag. dampings + double alpha_t, alpha_l; //Transverse and long. damping value + double dts,temp,D,sigma;//timestep, temp, noise + double Gil_factor;//Gilbert's prefactor + + char *id_temp; + class Compute *temperature; + + int nlevels_respa; + //class RanMars *random; + class RanPark *random; + int seed; + +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix langevin period must be > 0.0 + +The time window for temperature relaxation must be > 0 + +W: Energy tally does not account for 'zero yes' + +The energy removed by using the 'zero yes' flag is not accounted +for in the energy tally and thus energy conservation cannot be +monitored in this case. + + +E: Variable for fix langevin is invalid style + +It must be an equal-style variable. + + +E: Cannot zero Langevin force of 0 atoms + +The group has zero atoms, so you cannot request its force +be zeroed. + +E: Fix langevin variable returned negative temperature + +Self-explanatory. + +E: Could not find fix_modify temperature ID + +The compute ID for computing temperature does not exist. + +E: Fix_modify temperature ID does not compute temperature + +The compute ID assigned to the fix must compute temperature. + +W: Group for fix_modify temp != fix group + +The fix_modify command is specifying a temperature computation that +computes a temperature on a different group of atoms than the fix +itself operates on. This is probably not what you want to do. + +*/ diff --git a/src/fix_nve_spin.cpp b/src/fix_nve_spin.cpp new file mode 100644 index 0000000000..d2b1ce328b --- /dev/null +++ b/src/fix_nve_spin.cpp @@ -0,0 +1,562 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include +#include "fix_nve_spin.h" +#include "atom.h" +#include "atom_vec.h" +#include "update.h" +#include "respa.h" +#include "force.h" +#include "error.h" +#include "math_vector.h" +#include "math_extra.h" +#include "math_const.h" +#include "modify.h" + +//Add headers (see delete later) +#include "pair.h" +#include "timer.h" +#include "integrate.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "pair_spin.h" +#include "memory.h" +#include "fix_force_spin.h" + +using namespace LAMMPS_NS; +using namespace FixConst; +using namespace MathConst; +using namespace MathExtra; + +enum{NONE,SPIN}; + +/* ---------------------------------------------------------------------- */ + +FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : + FixNVE(lmp, narg, arg) +{ + + if (narg < 3) error->all(FLERR,"Illegal fix nve/spin command"); + + time_integrate = 1; + + extra = NONE; + + int iarg = 2; + if (strcmp(arg[iarg],"nve/spin") == 0) { + if (iarg+1 > narg) error->all(FLERR,"Illegal fix nve/spin command"); + extra = SPIN; + } + + // error checks + if (extra == SPIN && !atom->mumag_flag) + error->all(FLERR,"Fix nve/spin requires spin attribute mumag"); + +#if defined SEQNEI + lockpairspin = NULL; + lockforcespin = NULL; + exch_flag = dmi_flag = me_flag = 0; + zeeman_flag = aniso_flag = 0; +#endif +} + +/* ---------------------------------------------------------------------- */ +FixNVESpin::~FixNVESpin(){ +#if defined SEQNEI + //delete lockpairspin; + //delete lockforcespin; + memory->destroy(spi); + memory->destroy(fmi); + memory->destroy(fmj); +#endif +} + +/* ---------------------------------------------------------------------- */ + +void FixNVESpin::init() +{ + FixNVE::init(); + + dts = update->dt; + + #if defined SEQNEI + lockpairspin = (PairSpin *) force->pair; + + memory->create(spi,3,"nves:spi"); + memory->create(fmi,3,"nves:fmi"); + memory->create(fmj,3,"nves:fmj"); + + int iforce; + for (iforce = 0; iforce < modify->nfix; iforce++) + if (strstr(modify->fix[iforce]->style,"force/spin")) break; + lockforcespin = (FixForceSpin *) modify->fix[iforce]; + + exch_flag = lockpairspin->exch_flag; + dmi_flag = lockpairspin->dmi_flag; + me_flag = lockpairspin->me_flag; + + zeeman_flag = lockforcespin->zeeman_flag; + aniso_flag = lockforcespin->aniso_flag; + #endif + + /*int idamp; + for (idamp = 0; idamp < modify->nfix; idamp++) + if (strstr(modify->fix[idamp]->style,"damping/spin")) break; + if (idamp == modify->nfix) + error->all(FLERR,"Integration of spin systems requires use of fix damping (set damping to 0.0 for NVE)"); + + lockspindamping = (FixSpinDamping *) modify->fix[idamp]; + alpha_t = lockspindamping->get_damping(0); + */ +} + +/* ---------------------------------------------------------------------- */ + +void FixNVESpin::initial_integrate(int vflag) +{ + double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; + double cp[3],g[3]; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double **sp = atom->sp; + double **fm = atom->fm; + double *rmass = atom->rmass; + double *mass = atom->mass; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + int *type = atom->type; + int *mask = atom->mask; + + // Advance half spins all particles + //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 + if (extra == SPIN) { +#if defined SEQNEI + for (int i = 0; i < nlocal; i++){ + ComputeSpinInteractionsNei(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } +#endif +#if defined SEQ + for (int i = 0; i < nlocal; i++){ + AdvanceSingleSpin(i,0.5*dts,sp,fm); + ComputeSpinInteractions(); + } +#endif + } + + // update half v all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + } + } + + // update x for all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + x[i][0] += 0.5 * dtv * v[i][0]; + x[i][1] += 0.5 * dtv * v[i][1]; + x[i][2] += 0.5 * dtv * v[i][2]; + } + } +} + +#if defined SEQNEI +/* ---------------------------------------------------------------------- */ +void FixNVESpin::ComputeSpinInteractionsNei(int ii) +{ + int nflag,sortflag; + int nlocal = atom->nlocal; + + int n_post_integrate = modify->n_post_integrate; + int n_pre_exchange = modify->n_pre_exchange; + int n_pre_neighbor = modify->n_pre_neighbor; + int n_pre_force = modify->n_pre_force; + int n_pre_reverse = modify->n_pre_reverse; + int n_post_force = modify->n_post_force; + int n_end_of_step = modify->n_end_of_step; + + bigint ntimestep; + ntimestep = update->ntimestep; + + //Force compute quantities + int i,j,jj,inum,jnum,itype,jtype; + int *ilist,*jlist,*numneigh,**firstneigh; + double **x = atom->x; + double **sp = atom->sp; + double **fm = atom->fm; + int *type = atom->type; + int newton_pair = force->newton_pair; + + inum = lockpairspin->list->inum; + ilist = lockpairspin->list->ilist; + numneigh = lockpairspin->list->numneigh; + firstneigh = lockpairspin->list->firstneigh; + + double xtmp,ytmp,ztmp; + double rsq,rd,delx,dely,delz; + double cut_ex_2, cut_dmi_2, cut_me_2; + cut_ex_2 = cut_dmi_2 = cut_me_2 = 0.0; + + int eflag = 1; + int vflag = 0; + int pair_compute_flag = 1; + + if (atom->sortfreq > 0) sortflag = 1; + else sortflag = 0; + if (n_post_integrate) modify->post_integrate(); + timer->stamp(Timer::MODIFY); + + // regular communication vs neighbor list rebuild + nflag = neighbor->decide(); + if (nflag == 0) { + timer->stamp(); + comm->forward_comm(); + timer->stamp(Timer::COMM); + } else { + if (n_pre_exchange) { + timer->stamp(); + modify->pre_exchange(); + timer->stamp(Timer::MODIFY); + } + //if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + if (domain->box_change) { + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + } + timer->stamp(); + comm->exchange(); + if (sortflag && ntimestep >= atom->nextsort) atom->sort(); + comm->borders(); + //if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + timer->stamp(Timer::COMM); + if (n_pre_neighbor) { + modify->pre_neighbor(); + timer->stamp(Timer::MODIFY); + } + neighbor->build(); + timer->stamp(Timer::NEIGH); + } + + ///////Force computation for spin i///////////// + i = ilist[ii]; + //Clear atom i + fm[i][0] = fm[i][1] = fm[i][2] = 0.0; + + timer->stamp(); + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + fmi[0] = fmi[1] = fmi[2] = 0.0; + fmj[0] = fmj[1] = fmj[2] = 0.0; + jlist = firstneigh[i]; + jnum = numneigh[i]; + +// printf("Test inum: %g \n",inum); +/* + //Pair interaction + for (int jj = 0; jj < inum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + itype = type[ii]; + jtype = type[j]; + + if (exch_flag) { + cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); + if (rsq <= cut_ex_2) { + lockpairspin->compute_exchange(i,j,rsq,fmi,fmj); + } + } + if (dmi_flag) { + cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); + if (rsq <= cut_dmi_2) { + lockpairspin->compute_dmi(i,j,fmi,fmj); + } + } + if (me_flag) { + cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); + if (rsq <= cut_me_2) { + lockpairspin->compute_me(i,j,fmi,fmj); + } + } + } +*/ + + //Pair interaction + int natom = nlocal + atom->nghost; + for (int k = 0; k < natom; k++) { + delx = xtmp - x[k][0]; + dely = ytmp - x[k][1]; + delz = ztmp - x[k][2]; + rsq = delx*delx + dely*dely + delz*delz; + itype = type[ii]; + jtype = type[k]; + + if (exch_flag) { + cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); + if (rsq <= cut_ex_2) { + lockpairspin->compute_exchange(i,k,rsq,fmi,fmj); + } + } + if (dmi_flag) { + cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); + if (rsq <= cut_dmi_2) { + lockpairspin->compute_dmi(i,k,fmi,fmj); + } + } + if (me_flag) { + cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); + if (rsq <= cut_me_2) { + lockpairspin->compute_me(i,k,fmi,fmj); + } + } + } + + + //post force + if (zeeman_flag) { + lockforcespin->compute_zeeman(i,fmi); + } + if (aniso_flag) { + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + lockforcespin->compute_anisotropy(i,spi,fmi); + } + + //Replace the force by its new value + fm[i][0] = fmi[0]; + fm[i][1] = fmi[1]; + fm[i][2] = fmi[2]; + +} +#endif + +/* ---------------------------------------------------------------------- */ +void FixNVESpin::ComputeSpinInteractions() +{ + int nflag,sortflag; + int nlocal = atom->nlocal; + + int n_post_integrate = modify->n_post_integrate; + int n_pre_exchange = modify->n_pre_exchange; + int n_pre_neighbor = modify->n_pre_neighbor; + int n_pre_force = modify->n_pre_force; + int n_pre_reverse = modify->n_pre_reverse; + int n_post_force = modify->n_post_force; + int n_end_of_step = modify->n_end_of_step; + + bigint ntimestep; + ntimestep = update->ntimestep; + + //int eflag = update->integrate->eflag; + //int vflag = update->integrate->vflag; + int eflag = 1; + int vflag = 0; + int pair_compute_flag = 1; + + if (atom->sortfreq > 0) sortflag = 1; + else sortflag = 0; + if (n_post_integrate) modify->post_integrate(); + timer->stamp(Timer::MODIFY); + + // regular communication vs neighbor list rebuild + nflag = neighbor->decide(); + if (nflag == 0) { + timer->stamp(); + comm->forward_comm(); + timer->stamp(Timer::COMM); + } else { + if (n_pre_exchange) { + timer->stamp(); + modify->pre_exchange(); + timer->stamp(Timer::MODIFY); + } + //if (triclinic) domain->x2lamda(atom->nlocal); + domain->pbc(); + if (domain->box_change) { + domain->reset_box(); + comm->setup(); + if (neighbor->style) neighbor->setup_bins(); + } + timer->stamp(); + comm->exchange(); + if (sortflag && ntimestep >= atom->nextsort) atom->sort(); + comm->borders(); + //if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); + timer->stamp(Timer::COMM); + if (n_pre_neighbor) { + modify->pre_neighbor(); + timer->stamp(Timer::MODIFY); + } + neighbor->build(); + timer->stamp(Timer::NEIGH); + } + + // force computations + // important for pair to come before bonded contributions + // since some bonded potentials tally pairwise energy/virial + // and Pair:ev_tally() needs to be called before any tallying + + size_t nbytes; + nbytes = sizeof(double) * nlocal; + if (force->newton) nbytes += sizeof(double) * atom->nghost; + + atom->avec->force_clear(0,nbytes); + + timer->stamp(); + + if (n_pre_force) { + modify->pre_force(vflag); + timer->stamp(Timer::MODIFY); + } + + if (pair_compute_flag) { + force->pair->compute(eflag,vflag); + timer->stamp(Timer::PAIR); + } + + /*if (kspace_compute_flag) { + force->kspace->compute(eflag,vflag); + timer->stamp(Timer::KSPACE); + }*/ + + if (n_pre_reverse) { + modify->pre_reverse(eflag,vflag); + timer->stamp(Timer::MODIFY); + } + + // reverse communication of forces + + if (force->newton) { + comm->reverse_comm(); + timer->stamp(Timer::COMM); + } + + // force modifications + + if (n_post_force) modify->post_force(vflag); + timer->stamp(Timer::MODIFY); + +} + +/* ---------------------------------------------------------------------- */ + +void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) +{ + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + int *type = atom->type; + int *mask = atom->mask; + + double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; + double cp[3],g[3]; + + cp[0] = cp[1] = cp[2] = 0.0; + g[0] = g[1] = g[2] = 0.0; + fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]); + fmsq = sqrt(fm2); + energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]); + + cp[0] = fm[i][1]*sp[i][2]-fm[i][2]*sp[i][1]; + cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2]; + cp[2] = fm[i][0]*sp[i][1]-fm[i][1]*sp[i][0]; + + g[0] = sp[i][0]+cp[0]*dts; + g[1] = sp[i][1]+cp[1]*dts; + g[2] = sp[i][2]+cp[2]*dts; + + g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts*dts; + g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts*dts; + g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts*dts; + + g[0] /= (1+0.25*fm2*dts*dts); + g[1] /= (1+0.25*fm2*dts*dts); + g[2] /= (1+0.25*fm2*dts*dts); + + sp[i][0] = g[0]; + sp[i][1] = g[1]; + sp[i][2] = g[2]; + + //Renormalization (may not be necessary) + msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; + scale = 1.0/sqrt(msq); + sp[i][0] *= scale; + sp[i][1] *= scale; + sp[i][2] *= scale; +} + +/* ---------------------------------------------------------------------- */ + +void FixNVESpin::final_integrate() +{ + double dtfm,msq,scale,fm2,fmsq,energy; + double cp[3],g[3]; + + double **x = atom->x; + double **v = atom->v; + double **f = atom->f; + double **sp = atom->sp; + double **fm = atom->fm; + double *rmass = atom->rmass; + double *mass = atom->mass; + int nlocal = atom->nlocal; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; + int *type = atom->type; + int *mask = atom->mask; + + // update half v for all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + } + } + + // Advance half spins all particles + //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 + if (extra == SPIN) { +#if defined SEQNEI + for (int i = nlocal-1; i >= 0; i--){ + ComputeSpinInteractionsNei(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } +#endif +#if defined SEQ + for (int i = nlocal-1; i >= 0; i--){ + AdvanceSingleSpin(i,0.5*dts,sp,fm); + ComputeSpinInteractions(); + } +#endif + } +} diff --git a/src/fix_nve_spin.h b/src/fix_nve_spin.h new file mode 100644 index 0000000000..8f516b2409 --- /dev/null +++ b/src/fix_nve_spin.h @@ -0,0 +1,90 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef FIX_CLASS + +FixStyle(nve/spin,FixNVESpin) + +#else + +#ifndef LMP_FIX_NVE_SPIN_H +#define LMP_FIX_NVE_SPIN_H + +#include "fix_nve.h" + +namespace LAMMPS_NS { + +class FixNVESpin : public FixNVE { + + public: + FixNVESpin(class LAMMPS *, int, char **); + virtual ~FixNVESpin(); + void init(); + virtual void initial_integrate(int); + void AdvanceSingleSpin(int, double, double **, double **); + virtual void final_integrate(); + +//#define SEQ +#define SEQNEI + void ComputeSpinInteractions(); + void ComputeSpinInteractionsNei(int); + + protected: + int extra; + double dts; + //double alpha_t; + +#if defined SEQNEI + private: + int exch_flag, dmi_flag, me_flag; + int zeeman_flag, aniso_flag; + class PairSpin *lockpairspin; + double *spi, *fmi, *fmj; //Temp var. for compute + class FixForceSpin *lockforcespin; +#endif + + //private: + //class FixSpinDamping *lockspindamping; +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +E: Fix nve/sphere requires atom style sphere + +Self-explanatory. + +E: Fix nve/sphere update dipole requires atom attribute mu + +An atom style with this attribute is needed. + +E: Fix nve/sphere requires extended particles + +This fix can only be used for particles of a finite size. + +E: Fix nve/sphere dlm must be used with update dipole + +The DLM algorithm can only be used in conjunction with update dipole. + + +*/ diff --git a/src/pair_spin.cpp b/src/pair_spin.cpp new file mode 100755 index 0000000000..cdd9ca8e0d --- /dev/null +++ b/src/pair_spin.cpp @@ -0,0 +1,558 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#include +#include +#include "pair_spin.h" +#include "atom.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "comm.h" +#include "force.h" +#include "memory.h" +#include "math_const.h" +#include "error.h" +#include "update.h" +#include + +//Add. lib. for full neighb. list +#include "neigh_request.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) +{ + single_enable = 0; + exch_flag = 0; + dmi_flag = 0; + me_flag = 0; + +} + +/* ---------------------------------------------------------------------- */ + +PairSpin::~PairSpin() +{ + if (allocated) { + memory->destroy(setflag); + + memory->destroy(cut_spin_exchange); + memory->destroy(J_1); + memory->destroy(J_2); + memory->destroy(J_2); + + memory->destroy(cut_spin_dmi); + memory->destroy(DM); + memory->destroy(v_dmx); + memory->destroy(v_dmy); + memory->destroy(v_dmz); + + memory->destroy(cut_spin_me); + memory->destroy(ME); + memory->destroy(v_mex); + memory->destroy(v_mey); + memory->destroy(v_mez); + + memory->destroy(fmi); + memory->destroy(fmj); + + memory->destroy(cutsq); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSpin::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double evdwl,ecoul; + double xtmp,ytmp,ztmp; + double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; + double cut_ex_2,cut_dmi_2,cut_me_2; + double rsq,rd,delx,dely,delz; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **fm = atom->fm; + double *mumag = atom->mumag; + double **sp = atom->sp; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // Pair spin computations + // Loop over neighbors of my itoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + //Loop on Neighbors + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + fmi[0] = fmi[1] = fmi[2] = 0.0; + fmj[0] = fmj[1] = fmj[2] = 0.0; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance + itype = type[i]; + jtype = type[j]; + + //Exchange interaction + if (exch_flag) { + cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + if (rsq <= cut_ex_2) { + compute_exchange(i,j,rsq,fmi,fmj); + } + } + //DM interaction + if (dmi_flag){ + cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; + if (rsq <= cut_dmi_2){ + compute_dmi(i,j,fmi,fmj); + } + } + //ME interaction + if (me_flag){ + cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; + if (rsq <= cut_me_2){ + compute_me(i,j,fmi,fmj); + } + } + + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + + if (newton_pair || j < nlocal) { + fm[j][0] += fmj[0]; + fm[j][1] += fmj[1]; + fm[j][2] += fmj[2]; + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + +/* ---------------------------------------------------------------------- */ +void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj) +{ + int *type = atom->type; + int itype, jtype; + double **sp = atom->sp; + double dmix,dmiy,dmiz; + double Jex, ra; + itype = type[i]; + jtype = type[j]; + + ra = rsq/J_3[itype][jtype]/J_3[itype][jtype]; + Jex = 4.0*J_1[itype][jtype]*ra; + Jex *= (1.0-J_2[itype][jtype]*ra); + Jex *= exp(-ra); + + fmi[0] += Jex*sp[j][0]; + fmi[1] += Jex*sp[j][1]; + fmi[2] += Jex*sp[j][2]; + + fmj[0] += Jex*sp[i][0]; + fmj[1] += Jex*sp[i][1]; + fmj[2] += Jex*sp[i][2]; + +} + +/* ---------------------------------------------------------------------- */ +void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj) +{ + int *type = atom->type; + int itype, jtype; + double **sp = atom->sp; + double dmix,dmiy,dmiz; + itype = type[i]; + jtype = type[j]; + + dmix = DM[itype][jtype]*v_dmx[itype][jtype]; + dmiy = DM[itype][jtype]*v_dmy[itype][jtype]; + dmiz = DM[itype][jtype]*v_dmz[itype][jtype]; + + fmi[0] += sp[j][1]*dmiz-sp[j][2]*dmiy; + fmi[1] += sp[j][2]*dmix-sp[j][0]*dmiz; + fmi[2] += sp[j][0]*dmiy-sp[j][1]*dmix; + + fmj[0] -= sp[i][1]*dmiz-sp[i][2]*dmiy; + fmj[1] -= sp[i][2]*dmix-sp[i][0]*dmiz; + fmj[2] -= sp[i][0]*dmiy-sp[i][1]*dmix; +} + +/* ---------------------------------------------------------------------- */ +void PairSpin::compute_me(int i, int j, double *fmi, double *fmj) +{ + int *type = atom->type; + int itype, jtype; + itype = type[i]; + jtype = type[j]; + double **sp = atom->sp; + double **x = atom->x; + double meix,meiy,meiz; + double rx, ry, rz, inorm; + + rx = x[j][0] - x[i][0]; + ry = x[j][1] - x[i][1]; + rz = x[j][2] - x[i][2]; + inorm = 1.0/sqrt(rx*rx+ry*ry+rz*rz); + rx *= inorm; + ry *= inorm; + rz *= inorm; + + meix = v_mey[itype][jtype]*rz - v_mez[itype][jtype]*ry; + meiy = v_mez[itype][jtype]*rx - v_mex[itype][jtype]*rz; + meiz = v_mex[itype][jtype]*ry - v_mey[itype][jtype]*rx; + + meix *= ME[itype][jtype]; + meiy *= ME[itype][jtype]; + meiz *= ME[itype][jtype]; + + fmi[0] += sp[j][1]*meiz - sp[j][2]*meiy; + fmi[1] += sp[j][2]*meix - sp[j][0]*meiz; + fmi[2] += sp[j][0]*meiy - sp[j][1]*meix; + + fmj[0] -= sp[i][1]*meiz - sp[i][2]*meiy; + fmj[1] -= sp[i][2]*meix - sp[i][0]*meiz; + fmj[2] -= sp[i][0]*meiy - sp[i][1]*meix; + +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairSpin::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cut_spin_exchange,n+1,n+1,"pair:cut_spin_exchange"); + memory->create(J_1,n+1,n+1,"pair:J_1"); + memory->create(J_2,n+1,n+1,"pair:J_2"); + memory->create(J_3,n+1,n+1,"pair:J_3"); + + memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi"); + memory->create(DM,n+1,n+1,"pair:DM"); + memory->create(v_dmx,n+1,n+1,"pair:DM_vector_x"); + memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y"); + memory->create(v_dmz,n+1,n+1,"pair:DM_vector_z"); + + memory->create(cut_spin_me,n+1,n+1,"pair:cut_spin_me"); + memory->create(ME,n+1,n+1,"pair:ME"); + memory->create(v_mex,n+1,n+1,"pair:ME_vector_x"); + memory->create(v_mey,n+1,n+1,"pair:ME_vector_y"); + memory->create(v_mez,n+1,n+1,"pair:ME_vector_z"); + + memory->create(fmi,3,"pair:fmi"); + memory->create(fmj,3,"pair:fmj"); + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpin::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); + + cut_spin_pair_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_spin_exchange[i][j] = cut_spin_pair_global; + cut_spin_dmi[i][j] = cut_spin_pair_global; + cut_spin_me[i][j] = cut_spin_pair_global; + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpin::coeff(int narg, char **arg) +{ + + if (!allocated) allocate(); + + if (strcmp(arg[2],"exchange")==0){ + if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); + exch_flag = 1; + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double rij = force->numeric(FLERR,arg[3]); + double J1 = force->numeric(FLERR,arg[4]); + double J2 = force->numeric(FLERR,arg[5]); + double J3 = force->numeric(FLERR,arg[6]); + + double hbar = force->hplanck/MY_2PI; + J1 /= hbar; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_exchange[i][j] = rij; + J_1[i][j] = J1; + J_2[i][j] = J2; + J_3[i][j] = J3; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else if (strcmp(arg[2],"dmi")==0) { + if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); + dmi_flag = 1; + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double rij = force->numeric(FLERR,arg[3]); + double dm = force->numeric(FLERR,arg[4]); + double dmx = force->numeric(FLERR,arg[5]); + double dmy = force->numeric(FLERR,arg[6]); + double dmz = force->numeric(FLERR,arg[7]); + + double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz); + dmx *= inorm; + dmy *= inorm; + dmz *= inorm; + + double hbar = force->hplanck/MY_2PI; + dm /= hbar; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_dmi[i][j] = rij; + DM[i][j] = dm; + v_dmx[i][j] = dmx; + v_dmy[i][j] = dmy; + v_dmz[i][j] = dmz; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else if (strcmp(arg[2],"me")==0) { + if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); + me_flag = 1; + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + double rij = force->numeric(FLERR,arg[3]); + double me = force->numeric(FLERR,arg[4]); + double mex = force->numeric(FLERR,arg[5]); + double mey = force->numeric(FLERR,arg[6]); + double mez = force->numeric(FLERR,arg[7]); + + double inorm = 1.0/(mex*mex+mey*mey+mez*mez); + mex *= inorm; + mey *= inorm; + mez *= inorm; + + double hbar = force->hplanck/MY_2PI; + me /= hbar; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_me[i][j] = rij; + DM[i][j] = me; + v_mex[i][j] = mex; + v_mey[i][j] = mey; + v_mez[i][j] = mez; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else error->all(FLERR,"Incorrect args in pair_style command"); + + //Check if Jex [][] still works for Ferrimagnetic exchange +} + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpin::init_style() +{ + if (!atom->sp_flag || !atom->mumag_flag) + error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + + neighbor->request(this,instance_me); + +#define FULLNEI +#if defined FULLNEI + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +#endif +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpin::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_spin_pair_global; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpin::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + if (exch_flag){ + fwrite(&J_1[i][j],sizeof(double),1,fp); + fwrite(&J_2[i][j],sizeof(double),1,fp); + fwrite(&J_3[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); + } + if (dmi_flag) { + fwrite(&DM[i][j],sizeof(double),1,fp); + fwrite(&v_dmx[i][j],sizeof(double),1,fp); + fwrite(&v_dmy[i][j],sizeof(double),1,fp); + fwrite(&v_dmz[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_dmi[i][j],sizeof(double),1,fp); + } + if (me_flag) { + fwrite(&ME[i][j],sizeof(double),1,fp); + fwrite(&v_mex[i][j],sizeof(double),1,fp); + fwrite(&v_mey[i][j],sizeof(double),1,fp); + fwrite(&v_mez[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_me[i][j],sizeof(double),1,fp); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpin::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&J_1[i][j],sizeof(double),1,fp); + fread(&J_2[i][j],sizeof(double),1,fp); + fread(&J_2[i][j],sizeof(double),1,fp); + fread(&cut_spin_exchange[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&J_1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J_2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J_3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world); + } + } +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpin::write_restart_settings(FILE *fp) +{ + fwrite(&cut_spin_pair_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpin::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_spin_pair_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_spin_pair_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} diff --git a/src/pair_spin.h b/src/pair_spin.h new file mode 100755 index 0000000000..8df192b69f --- /dev/null +++ b/src/pair_spin.h @@ -0,0 +1,96 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(pair/spin,PairSpin) + +#else + +#ifndef LMP_PAIR_SPIN_H +#define LMP_PAIR_SPIN_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairSpin : public Pair { + public: + PairSpin(class LAMMPS *); + virtual ~PairSpin(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + + void compute_exchange(int, int, double, double *, double *); + void compute_dmi(int, int, double *, double *); + void compute_me(int, int, double *, double *); + + //Test for seq. integ. + //protected: + int exch_flag,dmi_flag,me_flag; + double cut_spin_pair_global; + double cut_spin_dipolar_global; + + double **cut_spin_exchange; //cutting distance exchange + double **cut_spin_dmi; //cutting distance dmi + double **cut_spin_me; //cutting distance me + + //Test for seq. integ. + protected: + double **J_1, **J_2, **J_3; //exchange coeffs Jij + //J1 in eV, J2 adim and J3 in Ang + double **DM; + double **v_dmx, **v_dmy, **v_dmz;//DMI coeffs + //DM int. in eV, v direction + + double **ME; + double **v_mex, **v_mey, **v_mez;//ME coeffs + //ME in eV, v direction + + double *fmi, *fmj; //Temp var. in compute + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_style command + +Self-explanatory. + +E: Spin simulations require metal unit style + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair spin requires atom attributes sp, mumag + +The atom style defined does not have these attributes. + +*/ From 8a56b8ad3a2772ef9d0b217e1e99862ba3798098 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 29 Jun 2017 11:03:33 -0600 Subject: [PATCH 010/158] First version of the parallel algorithm Performed by sectoring (1, 2, 4, or 8 chuncks) each process. --- src/SPIN/atom_vec_spin.cpp | 7 +- src/SPIN/compute_spin.cpp | 3 +- src/SPIN/fix_force_spin.cpp | 8 +- src/SPIN/fix_langevin_spin.cpp | 130 ++++++--- src/SPIN/fix_langevin_spin.h | 6 +- src/SPIN/fix_nve_spin.cpp | 498 ++++++++++++++++----------------- src/SPIN/fix_nve_spin.h | 35 ++- src/SPIN/pair_spin.cpp | 88 +++--- src/SPIN/pair_spin.h | 12 +- 9 files changed, 408 insertions(+), 379 deletions(-) diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index d31f4691d1..61ead88129 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -32,10 +32,9 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) molecular = 0; mass_type = 1; //check why - //comm_x_only = 0; - comm_x_only = 1; - //comm_f_only = 1; - comm_f_only = 0; + comm_x_only = 0; + comm_f_only = 1; + size_forward = 7; size_reverse = 6; size_border = 11; diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 370a2848a7..9516bcde90 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include #include #include "compute_spin.h" #include "atom.h" @@ -112,7 +113,7 @@ void ComputeSpin::compute_vector() MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempdenom,&tempdenomtot,1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&countsp,&countsptot,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&countsp,&countsptot,1,MPI_INT,MPI_SUM,world); double scale = 1.0/countsptot; magtot[0] *= scale; diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index 27408456d6..44948f8ea3 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -114,9 +114,9 @@ int FixForceSpin::setmask() void FixForceSpin::init() { - double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) - double mub = 5.78901e-5; //in eV/T - double gyro = mub/hbar; //in rad.THz/T + const double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) + const double mub = 5.78901e-5; //in eV/T + const double gyro = mub/hbar; //in rad.THz/T H_field *= gyro; //in rad.THz Ka /= hbar; //in rad.THz @@ -174,7 +174,7 @@ void FixForceSpin::post_force(int vflag) double **sp = atom->sp; double *mumag = atom->mumag; double **fm = atom->fm; - int nlocal = atom->nlocal; + const int nlocal = atom->nlocal; double scalar; eflag = 0; diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index ab76051f08..8079000d59 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -63,9 +63,29 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : alpha_l = force->numeric(FLERR,arg[5]); seed = force->inumeric(FLERR,arg[6]); - if (alpha_t < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); - if (alpha_l < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); - if (seed <= 0) error->all(FLERR,"Illegal fix langevin/spin seed must be > 0"); + if (alpha_t < 0.0) { + error->all(FLERR,"Illegal fix/langevin/spin command"); + } else if (alpha_t == 0.0) { + tdamp_flag = 0; + } else { + tdamp_flag = 1; + } + + if (alpha_l < 0.0) { + error->all(FLERR,"Illegal fix/langevin/spin command"); + } else if (alpha_l == 0.0) { + ldamp_flag = 0; + } else { + ldamp_flag = 1; + } + + if (temp < 0.0) { + error->all(FLERR,"Illegal fix/langevin/spin command"); + } else if (temp == 0.0) { + temp_flag = 0; + } else { + temp_flag = 1; + } // initialize Marsaglia RNG with processor-unique seed //random = new RanMars(lmp,seed + comm->me); @@ -77,6 +97,8 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : FixLangevinSpin::~FixLangevinSpin() { + memory->destroy(spi); + memory->destroy(fmi); delete random; } @@ -106,6 +128,9 @@ void FixLangevinSpin::init() } if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin should come after all other spin fixes"); + memory->create(spi,3,"pair:spi"); + memory->create(fmi,3,"pair:fmi"); + dts = update->dt; Gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); @@ -135,7 +160,7 @@ void FixLangevinSpin::post_force(int vflag) double **sp = atom->sp; double **fm = atom->fm; int *mask = atom->mask; - int nlocal = atom->nlocal; + const int nlocal = atom->nlocal; double sx, sy, sz; double fmx, fmy, fmz; @@ -143,54 +168,69 @@ void FixLangevinSpin::post_force(int vflag) double rx, ry, rz; // add the damping to the effective field of each spin - for (int i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - sx = sp[i][0]; - sy = sp[i][1]; - sz = sp[i][2]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; - fmx = fm[i][0]; - fmy = fm[i][1]; - fmz = fm[i][2]; - - cpx = fmy*sz - fmz*sy;//Computing cross product - cpy = fmz*sx - fmx*sz; - cpz = fmx*sy - fmy*sx; - - fmx -= alpha_t*cpx;//Taking the damping value away - fmy -= alpha_t*cpy; - fmz -= alpha_t*cpz; - - fm[i][0] = fmx; - fm[i][1] = fmy; - fm[i][2] = fmz; - } + fmi[0] = fm[i][0]; + fmi[1] = fm[i][1]; + fmi[2] = fm[i][2]; - //apply thermal effects adding random fields to fm - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - #define GAUSSIAN_R - #if defined GAUSSIAN_R - rx = sigma*random->gaussian();//Drawing random distributions - ry = sigma*random->gaussian(); - rz = sigma*random->gaussian(); - #else - rx = sigma*(random->uniform() - 0.5); - ry = sigma*(random->uniform() - 0.5); - rz = sigma*(random->uniform() - 0.5); - #endif + if (tdamp_flag) { + add_tdamping(spi,fmi); + } - fm[i][0] += rx;//Adding random field - fm[i][1] += ry; - fm[i][2] += rz; - - fm[i][0] *= Gil_factor;//Multiplying by Gilbert's prefactor - fm[i][1] *= Gil_factor; - fm[i][2] *= Gil_factor; + if (temp_flag) { + add_temperature(fmi); + } - } + fm[i][0] = fmi[0]; + fm[i][1] = fmi[1]; + fm[i][2] = fmi[2]; + } + } + } +/* ---------------------------------------------------------------------- */ +void FixLangevinSpin::add_tdamping(double *spi, double *fmi) +{ + double cpx = fmi[1]*spi[2] - fmi[2]*spi[1]; + double cpy = fmi[2]*spi[0] - fmi[0]*spi[2]; + double cpz = fmi[0]*spi[1] - fmi[1]*spi[0]; + + fmi[0] -= alpha_t*cpx;//Taking the damping value away + fmi[1] -= alpha_t*cpy; + fmi[2] -= alpha_t*cpz; +} + +/* ---------------------------------------------------------------------- */ +void FixLangevinSpin::add_temperature(double *fmi) +{ +//#define GAUSSIAN_R +#if defined GAUSSIAN_R + double rx = sigma*random->gaussian();//Drawing random dist + double ry = sigma*random->gaussian(); + double rz = sigma*random->gaussian(); +#else + double rx = sigma*(random->uniform() - 0.5); + double ry = sigma*(random->uniform() - 0.5); + double rz = sigma*(random->uniform() - 0.5); +#endif + + fmi[0] += rx;//Adding random field + fmi[1] += ry; + fmi[2] += rz; + + fmi[0] *= Gil_factor;//Multiplying by Gilbert's prefactor + fmi[1] *= Gil_factor; + fmi[2] *= Gil_factor; + +} + + /* ---------------------------------------------------------------------- */ void FixLangevinSpin::post_force_respa(int vflag, int ilevel, int iloop) diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index ffd94745e2..a6b9bc5df3 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -33,10 +33,12 @@ class FixLangevinSpin : public Fix { void setup(int); virtual void post_force(int); void post_force_respa(int, int, int); + void add_tdamping(double *, double *); + void add_temperature(double *); + int tdamp_flag, ldamp_flag, temp_flag; protected: - //First mag. quantities - int transv_damp_flag, long_damp_flag; //Flags for transverse or longitudinal mag. dampings + double *spi, *fmi; double alpha_t, alpha_l; //Transverse and long. damping value double dts,temp,D,sigma;//timestep, temp, noise double Gil_factor;//Gilbert's prefactor diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index d2b1ce328b..11ec1ccf11 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -27,14 +27,13 @@ #include "modify.h" //Add headers (see delete later) -#include "pair.h" -#include "timer.h" -#include "integrate.h" #include "neighbor.h" #include "neigh_list.h" +#include "pair.h" #include "pair_spin.h" #include "memory.h" #include "fix_force_spin.h" +#include "fix_langevin_spin.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -65,23 +64,32 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix nve/spin requires spin attribute mumag"); -#if defined SEQNEI - lockpairspin = NULL; - lockforcespin = NULL; exch_flag = dmi_flag = me_flag = 0; zeeman_flag = aniso_flag = 0; -#endif + tdamp_flag = temp_flag = 0; + + lockpairspin = NULL; + lockforcespin = NULL; + locklangevinspin = NULL; } /* ---------------------------------------------------------------------- */ FixNVESpin::~FixNVESpin(){ -#if defined SEQNEI //delete lockpairspin; //delete lockforcespin; + memory->destroy(xi); +#if defined SECTORING + memory->destroy(sec); + memory->destroy(rsec); + memory->destroy(seci); +#endif +#if defined SECTOR_PRINT + fclose(file_sect); +#endif memory->destroy(spi); + memory->destroy(spj); memory->destroy(fmi); memory->destroy(fmj); -#endif } /* ---------------------------------------------------------------------- */ @@ -91,36 +99,56 @@ void FixNVESpin::init() FixNVE::init(); dts = update->dt; - - #if defined SEQNEI - lockpairspin = (PairSpin *) force->pair; - + memory->create(xi,3,"nves:xi"); +#if defined SECTORING + memory->create(sec,3,"nves:sec"); + memory->create(rsec,3,"nves:rsec"); + memory->create(seci,3,"nves:seci"); +#endif memory->create(spi,3,"nves:spi"); + memory->create(spj,3,"nves:spj"); memory->create(fmi,3,"nves:fmi"); memory->create(fmj,3,"nves:fmj"); + lockpairspin = (PairSpin *) force->pair; + int iforce; for (iforce = 0; iforce < modify->nfix; iforce++) if (strstr(modify->fix[iforce]->style,"force/spin")) break; lockforcespin = (FixForceSpin *) modify->fix[iforce]; + for (iforce = 0; iforce < modify->nfix; iforce++) + if (strstr(modify->fix[iforce]->style,"langevin/spin")) break; + locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; + exch_flag = lockpairspin->exch_flag; dmi_flag = lockpairspin->dmi_flag; me_flag = lockpairspin->me_flag; zeeman_flag = lockforcespin->zeeman_flag; aniso_flag = lockforcespin->aniso_flag; - #endif - - /*int idamp; - for (idamp = 0; idamp < modify->nfix; idamp++) - if (strstr(modify->fix[idamp]->style,"damping/spin")) break; - if (idamp == modify->nfix) - error->all(FLERR,"Integration of spin systems requires use of fix damping (set damping to 0.0 for NVE)"); - - lockspindamping = (FixSpinDamping *) modify->fix[idamp]; - alpha_t = lockspindamping->get_damping(0); - */ + + tdamp_flag = locklangevinspin->tdamp_flag; + temp_flag = locklangevinspin->temp_flag; + + +#if defined SECTORING + sectoring(); +#endif + +#if defined SECTOR_PRINT + file_sect=fopen("sectoring.lammpstrj", "w"); + fprintf(file_sect,"ITEM: TIMESTEP\n"); + fprintf(file_sect,"%g\n",0.0); + fprintf(file_sect,"ITEM: NUMBER OF ATOMS\n"); + //int natoms = atom->natoms; + int natoms = atom->nlocal; + fprintf(file_sect,"%d\n",natoms); + fprintf(file_sect,"ITEM: BOX BOUNDS\n"); + for(int d=0; d<3; d++) fprintf(file_sect,"%lf %lf\n",domain->boxlo[d],domain->boxhi[d]); + fprintf(file_sect,"ITEM: ATOMS type x y z vx vy vz\n"); +#endif + } /* ---------------------------------------------------------------------- */ @@ -142,22 +170,6 @@ void FixNVESpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; - // Advance half spins all particles - //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 - if (extra == SPIN) { -#if defined SEQNEI - for (int i = 0; i < nlocal; i++){ - ComputeSpinInteractionsNei(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } -#endif -#if defined SEQ - for (int i = 0; i < nlocal; i++){ - AdvanceSingleSpin(i,0.5*dts,sp,fm); - ComputeSpinInteractions(); - } -#endif - } // update half v all particles for (int i = 0; i < nlocal; i++) { @@ -170,6 +182,59 @@ void FixNVESpin::initial_integrate(int vflag) } } + // update half x for all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + x[i][0] += 0.5 * dtv * v[i][0]; + x[i][1] += 0.5 * dtv * v[i][1]; + x[i][2] += 0.5 * dtv * v[i][2]; + } + } + +#if defined SECTORING + int nseci; + // Seq. update spins for all particles + if (extra == SPIN) { + for (int j = 0; j < nsectors; j++) { + comm->forward_comm(); + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeSpinInteractionsNeigh(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } + for (int j = nsectors-1; j >= 0; j--) { + comm->forward_comm(); + for (int i = nlocal-1; i >= 0; i--) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeSpinInteractionsNeigh(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } + } +#else + // Seq. update spins for all particles + if (extra == SPIN) { + for (int i = 0; i < nlocal; i++){ + ComputeSpinInteractionsNeigh(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + + for (int i = nlocal-1; i >= 0; i--){ + ComputeSpinInteractionsNeigh(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } +#endif + // update x for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -177,26 +242,32 @@ void FixNVESpin::initial_integrate(int vflag) x[i][1] += 0.5 * dtv * v[i][1]; x[i][2] += 0.5 * dtv * v[i][2]; } - } + } + + +#if defined SECTOR_PRINT + int my_rank; + MPI_Comm_rank(world, &my_rank); + if (my_rank == 0) { + for (int j = 0; j < nsectors; j++) { + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + fprintf(file_sect,"%d %lf %lf %lf %lf %lf %lf\n",j,xi[0],xi[1],xi[2],0.0,0.0,1.0); + } + } + } +#endif + } -#if defined SEQNEI /* ---------------------------------------------------------------------- */ -void FixNVESpin::ComputeSpinInteractionsNei(int ii) +void FixNVESpin::ComputeSpinInteractionsNeigh(int ii) { - int nflag,sortflag; - int nlocal = atom->nlocal; - - int n_post_integrate = modify->n_post_integrate; - int n_pre_exchange = modify->n_pre_exchange; - int n_pre_neighbor = modify->n_pre_neighbor; - int n_pre_force = modify->n_pre_force; - int n_pre_reverse = modify->n_pre_reverse; - int n_post_force = modify->n_post_force; - int n_end_of_step = modify->n_end_of_step; - - bigint ntimestep; - ntimestep = update->ntimestep; + const int nlocal = atom->nlocal; //Force compute quantities int i,j,jj,inum,jnum,itype,jtype; @@ -205,7 +276,7 @@ void FixNVESpin::ComputeSpinInteractionsNei(int ii) double **sp = atom->sp; double **fm = atom->fm; int *type = atom->type; - int newton_pair = force->newton_pair; + const int newton_pair = force->newton_pair; inum = lockpairspin->list->inum; ilist = lockpairspin->list->ilist; @@ -221,69 +292,37 @@ void FixNVESpin::ComputeSpinInteractionsNei(int ii) int vflag = 0; int pair_compute_flag = 1; - if (atom->sortfreq > 0) sortflag = 1; - else sortflag = 0; - if (n_post_integrate) modify->post_integrate(); - timer->stamp(Timer::MODIFY); - - // regular communication vs neighbor list rebuild - nflag = neighbor->decide(); - if (nflag == 0) { - timer->stamp(); - comm->forward_comm(); - timer->stamp(Timer::COMM); - } else { - if (n_pre_exchange) { - timer->stamp(); - modify->pre_exchange(); - timer->stamp(Timer::MODIFY); - } - //if (triclinic) domain->x2lamda(atom->nlocal); - domain->pbc(); - if (domain->box_change) { - domain->reset_box(); - comm->setup(); - if (neighbor->style) neighbor->setup_bins(); - } - timer->stamp(); - comm->exchange(); - if (sortflag && ntimestep >= atom->nextsort) atom->sort(); - comm->borders(); - //if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); - timer->stamp(Timer::COMM); - if (n_pre_neighbor) { - modify->pre_neighbor(); - timer->stamp(Timer::MODIFY); - } - neighbor->build(); - timer->stamp(Timer::NEIGH); - } +// comm->forward_comm(); ///////Force computation for spin i///////////// i = ilist[ii]; + //Clear atom i fm[i][0] = fm[i][1] = fm[i][2] = 0.0; - - timer->stamp(); - - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; + + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; fmi[0] = fmi[1] = fmi[2] = 0.0; fmj[0] = fmj[1] = fmj[2] = 0.0; jlist = firstneigh[i]; jnum = numneigh[i]; -// printf("Test inum: %g \n",inum); -/* //Pair interaction - for (int jj = 0; jj < inum; jj++) { + for (int jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; + delx = xi[0] - x[j][0]; + dely = xi[1] - x[j][1]; + delz = xi[2] - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; itype = type[ii]; jtype = type[j]; @@ -291,191 +330,144 @@ void FixNVESpin::ComputeSpinInteractionsNei(int ii) if (exch_flag) { cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); if (rsq <= cut_ex_2) { - lockpairspin->compute_exchange(i,j,rsq,fmi,fmj); + lockpairspin->compute_exchange(i,j,rsq,fmi,fmj,spi,spj); } } + if (dmi_flag) { cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); if (rsq <= cut_dmi_2) { - lockpairspin->compute_dmi(i,j,fmi,fmj); + lockpairspin->compute_dmi(i,j,fmi,fmj,spi,spj); } } + if (me_flag) { cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); if (rsq <= cut_me_2) { - lockpairspin->compute_me(i,j,fmi,fmj); + lockpairspin->compute_me(i,j,fmi,fmj,spi,spj); } } } -*/ - - //Pair interaction - int natom = nlocal + atom->nghost; - for (int k = 0; k < natom; k++) { - delx = xtmp - x[k][0]; - dely = ytmp - x[k][1]; - delz = ztmp - x[k][2]; - rsq = delx*delx + dely*dely + delz*delz; - itype = type[ii]; - jtype = type[k]; - - if (exch_flag) { - cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); - if (rsq <= cut_ex_2) { - lockpairspin->compute_exchange(i,k,rsq,fmi,fmj); - } - } - if (dmi_flag) { - cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); - if (rsq <= cut_dmi_2) { - lockpairspin->compute_dmi(i,k,fmi,fmj); - } - } - if (me_flag) { - cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); - if (rsq <= cut_me_2) { - lockpairspin->compute_me(i,k,fmi,fmj); - } - } - } - //post force if (zeeman_flag) { lockforcespin->compute_zeeman(i,fmi); } + if (aniso_flag) { spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; lockforcespin->compute_anisotropy(i,spi,fmi); } - + + if (tdamp_flag) { + locklangevinspin->add_tdamping(spi,fmi); + } + + if (temp_flag) { + locklangevinspin->add_temperature(fmi); + } + //Replace the force by its new value fm[i][0] = fmi[0]; fm[i][1] = fmi[1]; fm[i][2] = fmi[2]; } -#endif +#if defined SECTORING /* ---------------------------------------------------------------------- */ -void FixNVESpin::ComputeSpinInteractions() +void FixNVESpin::sectoring() { - int nflag,sortflag; - int nlocal = atom->nlocal; - - int n_post_integrate = modify->n_post_integrate; - int n_pre_exchange = modify->n_pre_exchange; - int n_pre_neighbor = modify->n_pre_neighbor; - int n_pre_force = modify->n_pre_force; - int n_pre_reverse = modify->n_pre_reverse; - int n_post_force = modify->n_post_force; - int n_end_of_step = modify->n_end_of_step; - - bigint ntimestep; - ntimestep = update->ntimestep; - - //int eflag = update->integrate->eflag; - //int vflag = update->integrate->vflag; - int eflag = 1; - int vflag = 0; - int pair_compute_flag = 1; - - if (atom->sortfreq > 0) sortflag = 1; - else sortflag = 0; - if (n_post_integrate) modify->post_integrate(); - timer->stamp(Timer::MODIFY); - - // regular communication vs neighbor list rebuild - nflag = neighbor->decide(); - if (nflag == 0) { - timer->stamp(); - comm->forward_comm(); - timer->stamp(Timer::COMM); - } else { - if (n_pre_exchange) { - timer->stamp(); - modify->pre_exchange(); - timer->stamp(Timer::MODIFY); - } - //if (triclinic) domain->x2lamda(atom->nlocal); - domain->pbc(); - if (domain->box_change) { - domain->reset_box(); - comm->setup(); - if (neighbor->style) neighbor->setup_bins(); - } - timer->stamp(); - comm->exchange(); - if (sortflag && ntimestep >= atom->nextsort) atom->sort(); - comm->borders(); - //if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); - timer->stamp(Timer::COMM); - if (n_pre_neighbor) { - modify->pre_neighbor(); - timer->stamp(Timer::MODIFY); - } - neighbor->build(); - timer->stamp(Timer::NEIGH); + double sublo[3],subhi[3]; + double* sublotmp = domain->sublo; + double* subhitmp = domain->subhi; + for (int dim = 0 ; dim<3 ; dim++) { + sublo[dim]=sublotmp[dim]; + subhi[dim]=subhitmp[dim]; } - // force computations - // important for pair to come before bonded contributions - // since some bonded potentials tally pairwise energy/virial - // and Pair:ev_tally() needs to be called before any tallying + const double rsx = subhi[0] - sublo[0]; + const double rsy = subhi[1] - sublo[1]; + const double rsz = subhi[2] - sublo[2]; - size_t nbytes; - nbytes = sizeof(double) * nlocal; - if (force->newton) nbytes += sizeof(double) * atom->nghost; + const double rv = lockpairspin->cut_spin_pair_global; - atom->avec->force_clear(0,nbytes); + double rax = rsx/rv; + double ray = rsy/rv; + double raz = rsz/rv; + + sec[0] = 1; + sec[1] = 1; + sec[2] = 1; + if (rax >= 2.0) sec[0] = 2; + if (ray >= 2.0) sec[1] = 2; + if (raz >= 2.0) sec[2] = 2; - timer->stamp(); + nsectors = sec[0]*sec[1]*sec[2]; - if (n_pre_force) { - modify->pre_force(vflag); - timer->stamp(Timer::MODIFY); - } + rsec[0] = rsx; + rsec[1] = rsy; + rsec[2] = rsz; + if (sec[0] == 2) rsec[0] = rsx/2.0; + if (sec[1] == 2) rsec[1] = rsy/2.0; + if (sec[2] == 2) rsec[2] = rsz/2.0; - if (pair_compute_flag) { - force->pair->compute(eflag,vflag); - timer->stamp(Timer::PAIR); - } - - /*if (kspace_compute_flag) { - force->kspace->compute(eflag,vflag); - timer->stamp(Timer::KSPACE); - }*/ - - if (n_pre_reverse) { - modify->pre_reverse(eflag,vflag); - timer->stamp(Timer::MODIFY); - } - - // reverse communication of forces - - if (force->newton) { - comm->reverse_comm(); - timer->stamp(Timer::COMM); - } - - // force modifications - - if (n_post_force) modify->post_force(vflag); - timer->stamp(Timer::MODIFY); + if (2.0 * rv >= rsx && sec[0] >= 2) + error->all(FLERR,"Illegal number of sectors"); + + if (2.0 * rv >= rsy && sec[1] >= 2) + error->all(FLERR,"Illegal number of sectors"); + + if (2.0 * rv >= rsz && sec[2] >= 2) + error->all(FLERR,"Illegal number of sectors"); } +/* ---------------------------------------------------------------------- */ +int FixNVESpin::coords2sector(double *xi) +{ + int nseci; + double sublo[3]; + double* sublotmp = domain->sublo; + for (int dim = 0 ; dim<3 ; dim++) { + sublo[dim]=sublotmp[dim]; + } + + double rix = (xi[0] - sublo[0])/rsec[0]; + double riy = (xi[1] - sublo[1])/rsec[1]; + double riz = (xi[2] - sublo[2])/rsec[2]; + + seci[0] = (int)rix; + seci[1] = (int)riy; + seci[2] = (int)riz; + + if (nsectors == 1) { + nseci == 0; + } else if (nsectors == 2) { + nseci = seci[0] + seci[1] + seci[2]; + } else if (nsectors == 4) { + if (sec[1]*sec[2] == 4) { //plane normal to x + nseci = (seci[1] + 2*seci[2]); + } else if (sec[0]*sec[2] == 4) { //plane normal to y + nseci = (seci[0] + 2*seci[2]); + } else if (sec[0]*sec[1] == 4) { //plane normal to z + nseci = (seci[0] + 2*seci[1]); + } + } else if (nsectors == 8) { + nseci = (seci[0] + 2*seci[1] + 4*seci[2]); + } + + return nseci; +} + +#endif + /* ---------------------------------------------------------------------- */ void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) { - int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - int *type = atom->type; - int *mask = atom->mask; - double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; double cp[3],g[3]; @@ -523,8 +515,6 @@ void FixNVESpin::final_integrate() double **x = atom->x; double **v = atom->v; double **f = atom->f; - double **sp = atom->sp; - double **fm = atom->fm; double *rmass = atom->rmass; double *mass = atom->mass; int nlocal = atom->nlocal; @@ -543,20 +533,4 @@ void FixNVESpin::final_integrate() } } - // Advance half spins all particles - //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 - if (extra == SPIN) { -#if defined SEQNEI - for (int i = nlocal-1; i >= 0; i--){ - ComputeSpinInteractionsNei(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } -#endif -#if defined SEQ - for (int i = nlocal-1; i >= 0; i--){ - AdvanceSingleSpin(i,0.5*dts,sp,fm); - ComputeSpinInteractions(); - } -#endif - } } diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 8f516b2409..d77ea4e37a 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -33,28 +33,41 @@ class FixNVESpin : public FixNVE { virtual void initial_integrate(int); void AdvanceSingleSpin(int, double, double **, double **); virtual void final_integrate(); - -//#define SEQ -#define SEQNEI void ComputeSpinInteractions(); - void ComputeSpinInteractionsNei(int); + void ComputeSpinInteractionsNeigh(int); + +#define SECTORING +#if defined SECTORING + void sectoring(); + int coords2sector(double *); +#endif protected: int extra; double dts; - //double alpha_t; - -#if defined SEQNEI - private: + int exch_flag, dmi_flag, me_flag; int zeeman_flag, aniso_flag; + int tdamp_flag, temp_flag; + class PairSpin *lockpairspin; - double *spi, *fmi, *fmj; //Temp var. for compute class FixForceSpin *lockforcespin; + class FixLangevinSpin *locklangevinspin; + + double *spi, *spj, *fmi, *fmj; //Temp var. for compute + double *xi; + +#if defined SECTORING + int nsectors; + int *sec; + int *seci; + double *rsec; #endif - //private: - //class FixSpinDamping *lockspindamping; +//#define SECTOR_PRINT +#if defined SECTOR_PRINT + FILE* file_sect=NULL; +#endif }; } diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index cdd9ca8e0d..f2c9cb8d36 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -66,6 +66,8 @@ PairSpin::~PairSpin() memory->destroy(v_mey); memory->destroy(v_mez); + memory->destroy(spi); + memory->destroy(spj); memory->destroy(fmi); memory->destroy(fmj); @@ -111,12 +113,18 @@ void PairSpin::compute(int eflag, int vflag) ytmp = x[i][1]; ztmp = x[i][2]; jlist = firstneigh[i]; - jnum = numneigh[i]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; //Loop on Neighbors for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; fmi[0] = fmi[1] = fmi[2] = 0.0; fmj[0] = fmj[1] = fmj[2] = 0.0; @@ -132,21 +140,21 @@ void PairSpin::compute(int eflag, int vflag) if (exch_flag) { cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; if (rsq <= cut_ex_2) { - compute_exchange(i,j,rsq,fmi,fmj); + compute_exchange(i,j,rsq,fmi,fmj,spi,spj); } } //DM interaction if (dmi_flag){ cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; if (rsq <= cut_dmi_2){ - compute_dmi(i,j,fmi,fmj); + compute_dmi(i,j,fmi,fmj,spi,spj); } } //ME interaction if (me_flag){ cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; if (rsq <= cut_me_2){ - compute_me(i,j,fmi,fmj); + compute_me(i,j,fmi,fmj,spi,spj); } } @@ -166,11 +174,10 @@ void PairSpin::compute(int eflag, int vflag) } /* ---------------------------------------------------------------------- */ -void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj) +void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj, double *spi, double *spj) { int *type = atom->type; int itype, jtype; - double **sp = atom->sp; double dmix,dmiy,dmiz; double Jex, ra; itype = type[i]; @@ -181,22 +188,21 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double * Jex *= (1.0-J_2[itype][jtype]*ra); Jex *= exp(-ra); - fmi[0] += Jex*sp[j][0]; - fmi[1] += Jex*sp[j][1]; - fmi[2] += Jex*sp[j][2]; + fmi[0] += Jex*spj[0]; + fmi[1] += Jex*spj[1]; + fmi[2] += Jex*spj[2]; - fmj[0] += Jex*sp[i][0]; - fmj[1] += Jex*sp[i][1]; - fmj[2] += Jex*sp[i][2]; + fmj[0] += Jex*spi[0]; + fmj[1] += Jex*spi[1]; + fmj[2] += Jex*spi[2]; } /* ---------------------------------------------------------------------- */ -void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj) +void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj, double *spi, double *spj) { int *type = atom->type; int itype, jtype; - double **sp = atom->sp; double dmix,dmiy,dmiz; itype = type[i]; jtype = type[j]; @@ -205,17 +211,17 @@ void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj) dmiy = DM[itype][jtype]*v_dmy[itype][jtype]; dmiz = DM[itype][jtype]*v_dmz[itype][jtype]; - fmi[0] += sp[j][1]*dmiz-sp[j][2]*dmiy; - fmi[1] += sp[j][2]*dmix-sp[j][0]*dmiz; - fmi[2] += sp[j][0]*dmiy-sp[j][1]*dmix; + fmi[0] += spj[1]*dmiz-spj[2]*dmiy; + fmi[1] += spj[2]*dmix-spj[0]*dmiz; + fmi[2] += spj[0]*dmiy-spj[1]*dmix; - fmj[0] -= sp[i][1]*dmiz-sp[i][2]*dmiy; - fmj[1] -= sp[i][2]*dmix-sp[i][0]*dmiz; - fmj[2] -= sp[i][0]*dmiy-sp[i][1]*dmix; + fmj[0] -= spi[1]*dmiz-spi[2]*dmiy; + fmj[1] -= spi[2]*dmix-spi[0]*dmiz; + fmj[2] -= spi[0]*dmiy-spi[1]*dmix; } /* ---------------------------------------------------------------------- */ -void PairSpin::compute_me(int i, int j, double *fmi, double *fmj) +void PairSpin::compute_me(int i, int j, double *fmi, double *fmj, double *spi, double *spj) { int *type = atom->type; int itype, jtype; @@ -242,13 +248,13 @@ void PairSpin::compute_me(int i, int j, double *fmi, double *fmj) meiy *= ME[itype][jtype]; meiz *= ME[itype][jtype]; - fmi[0] += sp[j][1]*meiz - sp[j][2]*meiy; - fmi[1] += sp[j][2]*meix - sp[j][0]*meiz; - fmi[2] += sp[j][0]*meiy - sp[j][1]*meix; + fmi[0] += spj[1]*meiz - spj[2]*meiy; + fmi[1] += spj[2]*meix - spj[0]*meiz; + fmi[2] += spj[0]*meiy - spj[1]*meix; - fmj[0] -= sp[i][1]*meiz - sp[i][2]*meiy; - fmj[1] -= sp[i][2]*meix - sp[i][0]*meiz; - fmj[2] -= sp[i][0]*meiy - sp[i][1]*meix; + fmj[0] -= spi[1]*meiz - spi[2]*meiy; + fmj[1] -= spi[2]*meix - spi[0]*meiz; + fmj[2] -= spi[0]*meiy - spi[1]*meix; } @@ -283,6 +289,8 @@ void PairSpin::allocate() memory->create(v_mey,n+1,n+1,"pair:ME_vector_y"); memory->create(v_mez,n+1,n+1,"pair:ME_vector_z"); + memory->create(spi,3,"pair:spi"); + memory->create(spj,3,"pair:spj"); memory->create(fmi,3,"pair:fmi"); memory->create(fmj,3,"pair:fmj"); @@ -325,6 +333,7 @@ void PairSpin::settings(int narg, char **arg) void PairSpin::coeff(int narg, char **arg) { + const double hbar = force->hplanck/MY_2PI; if (!allocated) allocate(); @@ -336,14 +345,11 @@ void PairSpin::coeff(int narg, char **arg) force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - double rij = force->numeric(FLERR,arg[3]); - double J1 = force->numeric(FLERR,arg[4]); - double J2 = force->numeric(FLERR,arg[5]); - double J3 = force->numeric(FLERR,arg[6]); + const double rij = force->numeric(FLERR,arg[3]); + const double J1 = (force->numeric(FLERR,arg[4]))/hbar; + const double J2 = force->numeric(FLERR,arg[5]); + const double J3 = force->numeric(FLERR,arg[6]); - double hbar = force->hplanck/MY_2PI; - J1 /= hbar; - int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { @@ -363,8 +369,8 @@ void PairSpin::coeff(int narg, char **arg) force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - double rij = force->numeric(FLERR,arg[3]); - double dm = force->numeric(FLERR,arg[4]); + const double rij = force->numeric(FLERR,arg[3]); + const double dm = (force->numeric(FLERR,arg[4]))/hbar; double dmx = force->numeric(FLERR,arg[5]); double dmy = force->numeric(FLERR,arg[6]); double dmz = force->numeric(FLERR,arg[7]); @@ -374,9 +380,6 @@ void PairSpin::coeff(int narg, char **arg) dmy *= inorm; dmz *= inorm; - double hbar = force->hplanck/MY_2PI; - dm /= hbar; - int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { @@ -397,8 +400,8 @@ void PairSpin::coeff(int narg, char **arg) force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - double rij = force->numeric(FLERR,arg[3]); - double me = force->numeric(FLERR,arg[4]); + const double rij = force->numeric(FLERR,arg[3]); + const double me = (force->numeric(FLERR,arg[4]))/hbar; double mex = force->numeric(FLERR,arg[5]); double mey = force->numeric(FLERR,arg[6]); double mez = force->numeric(FLERR,arg[7]); @@ -408,9 +411,6 @@ void PairSpin::coeff(int narg, char **arg) mey *= inorm; mez *= inorm; - double hbar = force->hplanck/MY_2PI; - me /= hbar; - int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 8df192b69f..2c65c62264 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -39,9 +39,9 @@ class PairSpin : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_exchange(int, int, double, double *, double *); - void compute_dmi(int, int, double *, double *); - void compute_me(int, int, double *, double *); + void compute_exchange(int, int, double, double *, double *,double *, double *); + void compute_dmi(int, int, double *, double *, double *, double *); + void compute_me(int, int, double *, double *, double *, double *); //Test for seq. integ. //protected: @@ -61,10 +61,10 @@ class PairSpin : public Pair { double **v_dmx, **v_dmy, **v_dmz;//DMI coeffs //DM int. in eV, v direction - double **ME; - double **v_mex, **v_mey, **v_mez;//ME coeffs - //ME in eV, v direction + double **ME; //ME in eV + double **v_mex, **v_mey, **v_mez;//ME direction + double *spi, *spj; double *fmi, *fmj; //Temp var. in compute void allocate(); From 2c5597ae4bce796e0d804199cf29018d89272ba9 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 17 Jul 2017 13:25:36 -0600 Subject: [PATCH 011/158] Commit with last changes (sectoring parallel implementation) --- in.cobalt | 19 +- src/SPIN/fix_nve_spin.cpp | 4 +- src/SPIN/fix_nve_spin.h | 2 +- src/atom_vec_spin.cpp | 7 +- src/compute_spin.cpp | 3 +- src/fix_force_spin.cpp | 8 +- src/fix_langevin_spin.cpp | 130 ++++++---- src/fix_langevin_spin.h | 6 +- src/fix_nve_spin.cpp | 498 ++++++++++++++++++-------------------- src/fix_nve_spin.h | 35 ++- src/pair_spin.cpp | 88 +++---- src/pair_spin.h | 12 +- 12 files changed, 423 insertions(+), 389 deletions(-) diff --git a/in.cobalt b/in.cobalt index 8a9de336a7..a6e4b8aab6 100644 --- a/in.cobalt +++ b/in.cobalt @@ -28,8 +28,8 @@ atom_modify map array ########################### #Lattice constant of fcc Cobalt -lattice fcc 3.54 -#lattice sc 2.50 +#lattice fcc 3.54 +lattice sc 2.50 #Test Kagome #variable a equal sqrt(3.0)/8.0 @@ -48,7 +48,7 @@ lattice fcc 3.54 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 2.0 0.0 2.0 0.0 2.0 +region box block 0.0 32.0 0.0 32.0 0.0 32.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box @@ -78,7 +78,7 @@ pair_style pair/spin 4.0 #type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.01 1.0 0.0 0.0 +#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 #Define a skin distance, update neigh list every @@ -97,6 +97,7 @@ fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 +#fix 2 all langevin/spin 1.0 0.1 0.0 21 fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix @@ -105,22 +106,22 @@ fix 3 all nve/spin #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm compute mag all compute/spin -fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_seqnei_test.dat +fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g #Defining a computation that will be performed on a group of atoms. #Entries: ID(user assigned), group-ID(group of atoms to peform the sim on), style(temp, pe, ...), args #Setting the timestep for the simulation -timestep 0.00001 +timestep 0.0001 ################## #######run######## ################## #Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 50 dump_spin.lammpstrj type x y z spx spy spz +dump 1 all custom 50 dump_spin_T100.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -#run 200000 -run 1 +run 10 +#run 1 diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 11ec1ccf11..24718e9635 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -292,7 +292,9 @@ void FixNVESpin::ComputeSpinInteractionsNeigh(int ii) int vflag = 0; int pair_compute_flag = 1; -// comm->forward_comm(); +#if !defined(SECTORING) + comm->forward_comm(); +#endif ///////Force computation for spin i///////////// i = ilist[ii]; diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index d77ea4e37a..d621598a9d 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -36,7 +36,7 @@ class FixNVESpin : public FixNVE { void ComputeSpinInteractions(); void ComputeSpinInteractionsNeigh(int); -#define SECTORING +//#define SECTORING #if defined SECTORING void sectoring(); int coords2sector(double *); diff --git a/src/atom_vec_spin.cpp b/src/atom_vec_spin.cpp index d31f4691d1..61ead88129 100644 --- a/src/atom_vec_spin.cpp +++ b/src/atom_vec_spin.cpp @@ -32,10 +32,9 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) molecular = 0; mass_type = 1; //check why - //comm_x_only = 0; - comm_x_only = 1; - //comm_f_only = 1; - comm_f_only = 0; + comm_x_only = 0; + comm_f_only = 1; + size_forward = 7; size_reverse = 6; size_border = 11; diff --git a/src/compute_spin.cpp b/src/compute_spin.cpp index 370a2848a7..9516bcde90 100644 --- a/src/compute_spin.cpp +++ b/src/compute_spin.cpp @@ -11,6 +11,7 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#include #include #include "compute_spin.h" #include "atom.h" @@ -112,7 +113,7 @@ void ComputeSpin::compute_vector() MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempdenom,&tempdenomtot,1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&countsp,&countsptot,1,MPI_DOUBLE,MPI_SUM,world); + MPI_Allreduce(&countsp,&countsptot,1,MPI_INT,MPI_SUM,world); double scale = 1.0/countsptot; magtot[0] *= scale; diff --git a/src/fix_force_spin.cpp b/src/fix_force_spin.cpp index 27408456d6..44948f8ea3 100644 --- a/src/fix_force_spin.cpp +++ b/src/fix_force_spin.cpp @@ -114,9 +114,9 @@ int FixForceSpin::setmask() void FixForceSpin::init() { - double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) - double mub = 5.78901e-5; //in eV/T - double gyro = mub/hbar; //in rad.THz/T + const double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) + const double mub = 5.78901e-5; //in eV/T + const double gyro = mub/hbar; //in rad.THz/T H_field *= gyro; //in rad.THz Ka /= hbar; //in rad.THz @@ -174,7 +174,7 @@ void FixForceSpin::post_force(int vflag) double **sp = atom->sp; double *mumag = atom->mumag; double **fm = atom->fm; - int nlocal = atom->nlocal; + const int nlocal = atom->nlocal; double scalar; eflag = 0; diff --git a/src/fix_langevin_spin.cpp b/src/fix_langevin_spin.cpp index ab76051f08..8079000d59 100644 --- a/src/fix_langevin_spin.cpp +++ b/src/fix_langevin_spin.cpp @@ -63,9 +63,29 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : alpha_l = force->numeric(FLERR,arg[5]); seed = force->inumeric(FLERR,arg[6]); - if (alpha_t < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); - if (alpha_l < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); - if (seed <= 0) error->all(FLERR,"Illegal fix langevin/spin seed must be > 0"); + if (alpha_t < 0.0) { + error->all(FLERR,"Illegal fix/langevin/spin command"); + } else if (alpha_t == 0.0) { + tdamp_flag = 0; + } else { + tdamp_flag = 1; + } + + if (alpha_l < 0.0) { + error->all(FLERR,"Illegal fix/langevin/spin command"); + } else if (alpha_l == 0.0) { + ldamp_flag = 0; + } else { + ldamp_flag = 1; + } + + if (temp < 0.0) { + error->all(FLERR,"Illegal fix/langevin/spin command"); + } else if (temp == 0.0) { + temp_flag = 0; + } else { + temp_flag = 1; + } // initialize Marsaglia RNG with processor-unique seed //random = new RanMars(lmp,seed + comm->me); @@ -77,6 +97,8 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : FixLangevinSpin::~FixLangevinSpin() { + memory->destroy(spi); + memory->destroy(fmi); delete random; } @@ -106,6 +128,9 @@ void FixLangevinSpin::init() } if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin should come after all other spin fixes"); + memory->create(spi,3,"pair:spi"); + memory->create(fmi,3,"pair:fmi"); + dts = update->dt; Gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); @@ -135,7 +160,7 @@ void FixLangevinSpin::post_force(int vflag) double **sp = atom->sp; double **fm = atom->fm; int *mask = atom->mask; - int nlocal = atom->nlocal; + const int nlocal = atom->nlocal; double sx, sy, sz; double fmx, fmy, fmz; @@ -143,54 +168,69 @@ void FixLangevinSpin::post_force(int vflag) double rx, ry, rz; // add the damping to the effective field of each spin - for (int i = 0; i < nlocal; i++) + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - sx = sp[i][0]; - sy = sp[i][1]; - sz = sp[i][2]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; - fmx = fm[i][0]; - fmy = fm[i][1]; - fmz = fm[i][2]; - - cpx = fmy*sz - fmz*sy;//Computing cross product - cpy = fmz*sx - fmx*sz; - cpz = fmx*sy - fmy*sx; - - fmx -= alpha_t*cpx;//Taking the damping value away - fmy -= alpha_t*cpy; - fmz -= alpha_t*cpz; - - fm[i][0] = fmx; - fm[i][1] = fmy; - fm[i][2] = fmz; - } + fmi[0] = fm[i][0]; + fmi[1] = fm[i][1]; + fmi[2] = fm[i][2]; - //apply thermal effects adding random fields to fm - for (int i = 0; i < nlocal; i++) - if (mask[i] & groupbit) { - #define GAUSSIAN_R - #if defined GAUSSIAN_R - rx = sigma*random->gaussian();//Drawing random distributions - ry = sigma*random->gaussian(); - rz = sigma*random->gaussian(); - #else - rx = sigma*(random->uniform() - 0.5); - ry = sigma*(random->uniform() - 0.5); - rz = sigma*(random->uniform() - 0.5); - #endif + if (tdamp_flag) { + add_tdamping(spi,fmi); + } - fm[i][0] += rx;//Adding random field - fm[i][1] += ry; - fm[i][2] += rz; - - fm[i][0] *= Gil_factor;//Multiplying by Gilbert's prefactor - fm[i][1] *= Gil_factor; - fm[i][2] *= Gil_factor; + if (temp_flag) { + add_temperature(fmi); + } - } + fm[i][0] = fmi[0]; + fm[i][1] = fmi[1]; + fm[i][2] = fmi[2]; + } + } + } +/* ---------------------------------------------------------------------- */ +void FixLangevinSpin::add_tdamping(double *spi, double *fmi) +{ + double cpx = fmi[1]*spi[2] - fmi[2]*spi[1]; + double cpy = fmi[2]*spi[0] - fmi[0]*spi[2]; + double cpz = fmi[0]*spi[1] - fmi[1]*spi[0]; + + fmi[0] -= alpha_t*cpx;//Taking the damping value away + fmi[1] -= alpha_t*cpy; + fmi[2] -= alpha_t*cpz; +} + +/* ---------------------------------------------------------------------- */ +void FixLangevinSpin::add_temperature(double *fmi) +{ +//#define GAUSSIAN_R +#if defined GAUSSIAN_R + double rx = sigma*random->gaussian();//Drawing random dist + double ry = sigma*random->gaussian(); + double rz = sigma*random->gaussian(); +#else + double rx = sigma*(random->uniform() - 0.5); + double ry = sigma*(random->uniform() - 0.5); + double rz = sigma*(random->uniform() - 0.5); +#endif + + fmi[0] += rx;//Adding random field + fmi[1] += ry; + fmi[2] += rz; + + fmi[0] *= Gil_factor;//Multiplying by Gilbert's prefactor + fmi[1] *= Gil_factor; + fmi[2] *= Gil_factor; + +} + + /* ---------------------------------------------------------------------- */ void FixLangevinSpin::post_force_respa(int vflag, int ilevel, int iloop) diff --git a/src/fix_langevin_spin.h b/src/fix_langevin_spin.h index ffd94745e2..a6b9bc5df3 100644 --- a/src/fix_langevin_spin.h +++ b/src/fix_langevin_spin.h @@ -33,10 +33,12 @@ class FixLangevinSpin : public Fix { void setup(int); virtual void post_force(int); void post_force_respa(int, int, int); + void add_tdamping(double *, double *); + void add_temperature(double *); + int tdamp_flag, ldamp_flag, temp_flag; protected: - //First mag. quantities - int transv_damp_flag, long_damp_flag; //Flags for transverse or longitudinal mag. dampings + double *spi, *fmi; double alpha_t, alpha_l; //Transverse and long. damping value double dts,temp,D,sigma;//timestep, temp, noise double Gil_factor;//Gilbert's prefactor diff --git a/src/fix_nve_spin.cpp b/src/fix_nve_spin.cpp index d2b1ce328b..24718e9635 100644 --- a/src/fix_nve_spin.cpp +++ b/src/fix_nve_spin.cpp @@ -27,14 +27,13 @@ #include "modify.h" //Add headers (see delete later) -#include "pair.h" -#include "timer.h" -#include "integrate.h" #include "neighbor.h" #include "neigh_list.h" +#include "pair.h" #include "pair_spin.h" #include "memory.h" #include "fix_force_spin.h" +#include "fix_langevin_spin.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -65,23 +64,32 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix nve/spin requires spin attribute mumag"); -#if defined SEQNEI - lockpairspin = NULL; - lockforcespin = NULL; exch_flag = dmi_flag = me_flag = 0; zeeman_flag = aniso_flag = 0; -#endif + tdamp_flag = temp_flag = 0; + + lockpairspin = NULL; + lockforcespin = NULL; + locklangevinspin = NULL; } /* ---------------------------------------------------------------------- */ FixNVESpin::~FixNVESpin(){ -#if defined SEQNEI //delete lockpairspin; //delete lockforcespin; + memory->destroy(xi); +#if defined SECTORING + memory->destroy(sec); + memory->destroy(rsec); + memory->destroy(seci); +#endif +#if defined SECTOR_PRINT + fclose(file_sect); +#endif memory->destroy(spi); + memory->destroy(spj); memory->destroy(fmi); memory->destroy(fmj); -#endif } /* ---------------------------------------------------------------------- */ @@ -91,36 +99,56 @@ void FixNVESpin::init() FixNVE::init(); dts = update->dt; - - #if defined SEQNEI - lockpairspin = (PairSpin *) force->pair; - + memory->create(xi,3,"nves:xi"); +#if defined SECTORING + memory->create(sec,3,"nves:sec"); + memory->create(rsec,3,"nves:rsec"); + memory->create(seci,3,"nves:seci"); +#endif memory->create(spi,3,"nves:spi"); + memory->create(spj,3,"nves:spj"); memory->create(fmi,3,"nves:fmi"); memory->create(fmj,3,"nves:fmj"); + lockpairspin = (PairSpin *) force->pair; + int iforce; for (iforce = 0; iforce < modify->nfix; iforce++) if (strstr(modify->fix[iforce]->style,"force/spin")) break; lockforcespin = (FixForceSpin *) modify->fix[iforce]; + for (iforce = 0; iforce < modify->nfix; iforce++) + if (strstr(modify->fix[iforce]->style,"langevin/spin")) break; + locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; + exch_flag = lockpairspin->exch_flag; dmi_flag = lockpairspin->dmi_flag; me_flag = lockpairspin->me_flag; zeeman_flag = lockforcespin->zeeman_flag; aniso_flag = lockforcespin->aniso_flag; - #endif - - /*int idamp; - for (idamp = 0; idamp < modify->nfix; idamp++) - if (strstr(modify->fix[idamp]->style,"damping/spin")) break; - if (idamp == modify->nfix) - error->all(FLERR,"Integration of spin systems requires use of fix damping (set damping to 0.0 for NVE)"); - - lockspindamping = (FixSpinDamping *) modify->fix[idamp]; - alpha_t = lockspindamping->get_damping(0); - */ + + tdamp_flag = locklangevinspin->tdamp_flag; + temp_flag = locklangevinspin->temp_flag; + + +#if defined SECTORING + sectoring(); +#endif + +#if defined SECTOR_PRINT + file_sect=fopen("sectoring.lammpstrj", "w"); + fprintf(file_sect,"ITEM: TIMESTEP\n"); + fprintf(file_sect,"%g\n",0.0); + fprintf(file_sect,"ITEM: NUMBER OF ATOMS\n"); + //int natoms = atom->natoms; + int natoms = atom->nlocal; + fprintf(file_sect,"%d\n",natoms); + fprintf(file_sect,"ITEM: BOX BOUNDS\n"); + for(int d=0; d<3; d++) fprintf(file_sect,"%lf %lf\n",domain->boxlo[d],domain->boxhi[d]); + fprintf(file_sect,"ITEM: ATOMS type x y z vx vy vz\n"); +#endif + } /* ---------------------------------------------------------------------- */ @@ -142,22 +170,6 @@ void FixNVESpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; - // Advance half spins all particles - //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 - if (extra == SPIN) { -#if defined SEQNEI - for (int i = 0; i < nlocal; i++){ - ComputeSpinInteractionsNei(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } -#endif -#if defined SEQ - for (int i = 0; i < nlocal; i++){ - AdvanceSingleSpin(i,0.5*dts,sp,fm); - ComputeSpinInteractions(); - } -#endif - } // update half v all particles for (int i = 0; i < nlocal; i++) { @@ -170,6 +182,59 @@ void FixNVESpin::initial_integrate(int vflag) } } + // update half x for all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + x[i][0] += 0.5 * dtv * v[i][0]; + x[i][1] += 0.5 * dtv * v[i][1]; + x[i][2] += 0.5 * dtv * v[i][2]; + } + } + +#if defined SECTORING + int nseci; + // Seq. update spins for all particles + if (extra == SPIN) { + for (int j = 0; j < nsectors; j++) { + comm->forward_comm(); + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeSpinInteractionsNeigh(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } + for (int j = nsectors-1; j >= 0; j--) { + comm->forward_comm(); + for (int i = nlocal-1; i >= 0; i--) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeSpinInteractionsNeigh(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } + } +#else + // Seq. update spins for all particles + if (extra == SPIN) { + for (int i = 0; i < nlocal; i++){ + ComputeSpinInteractionsNeigh(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + + for (int i = nlocal-1; i >= 0; i--){ + ComputeSpinInteractionsNeigh(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } +#endif + // update x for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -177,26 +242,32 @@ void FixNVESpin::initial_integrate(int vflag) x[i][1] += 0.5 * dtv * v[i][1]; x[i][2] += 0.5 * dtv * v[i][2]; } - } + } + + +#if defined SECTOR_PRINT + int my_rank; + MPI_Comm_rank(world, &my_rank); + if (my_rank == 0) { + for (int j = 0; j < nsectors; j++) { + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + fprintf(file_sect,"%d %lf %lf %lf %lf %lf %lf\n",j,xi[0],xi[1],xi[2],0.0,0.0,1.0); + } + } + } +#endif + } -#if defined SEQNEI /* ---------------------------------------------------------------------- */ -void FixNVESpin::ComputeSpinInteractionsNei(int ii) +void FixNVESpin::ComputeSpinInteractionsNeigh(int ii) { - int nflag,sortflag; - int nlocal = atom->nlocal; - - int n_post_integrate = modify->n_post_integrate; - int n_pre_exchange = modify->n_pre_exchange; - int n_pre_neighbor = modify->n_pre_neighbor; - int n_pre_force = modify->n_pre_force; - int n_pre_reverse = modify->n_pre_reverse; - int n_post_force = modify->n_post_force; - int n_end_of_step = modify->n_end_of_step; - - bigint ntimestep; - ntimestep = update->ntimestep; + const int nlocal = atom->nlocal; //Force compute quantities int i,j,jj,inum,jnum,itype,jtype; @@ -205,7 +276,7 @@ void FixNVESpin::ComputeSpinInteractionsNei(int ii) double **sp = atom->sp; double **fm = atom->fm; int *type = atom->type; - int newton_pair = force->newton_pair; + const int newton_pair = force->newton_pair; inum = lockpairspin->list->inum; ilist = lockpairspin->list->ilist; @@ -221,69 +292,39 @@ void FixNVESpin::ComputeSpinInteractionsNei(int ii) int vflag = 0; int pair_compute_flag = 1; - if (atom->sortfreq > 0) sortflag = 1; - else sortflag = 0; - if (n_post_integrate) modify->post_integrate(); - timer->stamp(Timer::MODIFY); - - // regular communication vs neighbor list rebuild - nflag = neighbor->decide(); - if (nflag == 0) { - timer->stamp(); +#if !defined(SECTORING) comm->forward_comm(); - timer->stamp(Timer::COMM); - } else { - if (n_pre_exchange) { - timer->stamp(); - modify->pre_exchange(); - timer->stamp(Timer::MODIFY); - } - //if (triclinic) domain->x2lamda(atom->nlocal); - domain->pbc(); - if (domain->box_change) { - domain->reset_box(); - comm->setup(); - if (neighbor->style) neighbor->setup_bins(); - } - timer->stamp(); - comm->exchange(); - if (sortflag && ntimestep >= atom->nextsort) atom->sort(); - comm->borders(); - //if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); - timer->stamp(Timer::COMM); - if (n_pre_neighbor) { - modify->pre_neighbor(); - timer->stamp(Timer::MODIFY); - } - neighbor->build(); - timer->stamp(Timer::NEIGH); - } +#endif ///////Force computation for spin i///////////// i = ilist[ii]; + //Clear atom i fm[i][0] = fm[i][1] = fm[i][2] = 0.0; - - timer->stamp(); - - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; + + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; fmi[0] = fmi[1] = fmi[2] = 0.0; fmj[0] = fmj[1] = fmj[2] = 0.0; jlist = firstneigh[i]; jnum = numneigh[i]; -// printf("Test inum: %g \n",inum); -/* //Pair interaction - for (int jj = 0; jj < inum; jj++) { + for (int jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; + delx = xi[0] - x[j][0]; + dely = xi[1] - x[j][1]; + delz = xi[2] - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; itype = type[ii]; jtype = type[j]; @@ -291,191 +332,144 @@ void FixNVESpin::ComputeSpinInteractionsNei(int ii) if (exch_flag) { cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); if (rsq <= cut_ex_2) { - lockpairspin->compute_exchange(i,j,rsq,fmi,fmj); + lockpairspin->compute_exchange(i,j,rsq,fmi,fmj,spi,spj); } } + if (dmi_flag) { cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); if (rsq <= cut_dmi_2) { - lockpairspin->compute_dmi(i,j,fmi,fmj); + lockpairspin->compute_dmi(i,j,fmi,fmj,spi,spj); } } + if (me_flag) { cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); if (rsq <= cut_me_2) { - lockpairspin->compute_me(i,j,fmi,fmj); + lockpairspin->compute_me(i,j,fmi,fmj,spi,spj); } } } -*/ - - //Pair interaction - int natom = nlocal + atom->nghost; - for (int k = 0; k < natom; k++) { - delx = xtmp - x[k][0]; - dely = ytmp - x[k][1]; - delz = ztmp - x[k][2]; - rsq = delx*delx + dely*dely + delz*delz; - itype = type[ii]; - jtype = type[k]; - - if (exch_flag) { - cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); - if (rsq <= cut_ex_2) { - lockpairspin->compute_exchange(i,k,rsq,fmi,fmj); - } - } - if (dmi_flag) { - cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); - if (rsq <= cut_dmi_2) { - lockpairspin->compute_dmi(i,k,fmi,fmj); - } - } - if (me_flag) { - cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); - if (rsq <= cut_me_2) { - lockpairspin->compute_me(i,k,fmi,fmj); - } - } - } - //post force if (zeeman_flag) { lockforcespin->compute_zeeman(i,fmi); } + if (aniso_flag) { spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; lockforcespin->compute_anisotropy(i,spi,fmi); } - + + if (tdamp_flag) { + locklangevinspin->add_tdamping(spi,fmi); + } + + if (temp_flag) { + locklangevinspin->add_temperature(fmi); + } + //Replace the force by its new value fm[i][0] = fmi[0]; fm[i][1] = fmi[1]; fm[i][2] = fmi[2]; } -#endif +#if defined SECTORING /* ---------------------------------------------------------------------- */ -void FixNVESpin::ComputeSpinInteractions() +void FixNVESpin::sectoring() { - int nflag,sortflag; - int nlocal = atom->nlocal; - - int n_post_integrate = modify->n_post_integrate; - int n_pre_exchange = modify->n_pre_exchange; - int n_pre_neighbor = modify->n_pre_neighbor; - int n_pre_force = modify->n_pre_force; - int n_pre_reverse = modify->n_pre_reverse; - int n_post_force = modify->n_post_force; - int n_end_of_step = modify->n_end_of_step; - - bigint ntimestep; - ntimestep = update->ntimestep; - - //int eflag = update->integrate->eflag; - //int vflag = update->integrate->vflag; - int eflag = 1; - int vflag = 0; - int pair_compute_flag = 1; - - if (atom->sortfreq > 0) sortflag = 1; - else sortflag = 0; - if (n_post_integrate) modify->post_integrate(); - timer->stamp(Timer::MODIFY); - - // regular communication vs neighbor list rebuild - nflag = neighbor->decide(); - if (nflag == 0) { - timer->stamp(); - comm->forward_comm(); - timer->stamp(Timer::COMM); - } else { - if (n_pre_exchange) { - timer->stamp(); - modify->pre_exchange(); - timer->stamp(Timer::MODIFY); - } - //if (triclinic) domain->x2lamda(atom->nlocal); - domain->pbc(); - if (domain->box_change) { - domain->reset_box(); - comm->setup(); - if (neighbor->style) neighbor->setup_bins(); - } - timer->stamp(); - comm->exchange(); - if (sortflag && ntimestep >= atom->nextsort) atom->sort(); - comm->borders(); - //if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost); - timer->stamp(Timer::COMM); - if (n_pre_neighbor) { - modify->pre_neighbor(); - timer->stamp(Timer::MODIFY); - } - neighbor->build(); - timer->stamp(Timer::NEIGH); + double sublo[3],subhi[3]; + double* sublotmp = domain->sublo; + double* subhitmp = domain->subhi; + for (int dim = 0 ; dim<3 ; dim++) { + sublo[dim]=sublotmp[dim]; + subhi[dim]=subhitmp[dim]; } - // force computations - // important for pair to come before bonded contributions - // since some bonded potentials tally pairwise energy/virial - // and Pair:ev_tally() needs to be called before any tallying + const double rsx = subhi[0] - sublo[0]; + const double rsy = subhi[1] - sublo[1]; + const double rsz = subhi[2] - sublo[2]; - size_t nbytes; - nbytes = sizeof(double) * nlocal; - if (force->newton) nbytes += sizeof(double) * atom->nghost; + const double rv = lockpairspin->cut_spin_pair_global; - atom->avec->force_clear(0,nbytes); + double rax = rsx/rv; + double ray = rsy/rv; + double raz = rsz/rv; + + sec[0] = 1; + sec[1] = 1; + sec[2] = 1; + if (rax >= 2.0) sec[0] = 2; + if (ray >= 2.0) sec[1] = 2; + if (raz >= 2.0) sec[2] = 2; - timer->stamp(); + nsectors = sec[0]*sec[1]*sec[2]; - if (n_pre_force) { - modify->pre_force(vflag); - timer->stamp(Timer::MODIFY); - } + rsec[0] = rsx; + rsec[1] = rsy; + rsec[2] = rsz; + if (sec[0] == 2) rsec[0] = rsx/2.0; + if (sec[1] == 2) rsec[1] = rsy/2.0; + if (sec[2] == 2) rsec[2] = rsz/2.0; - if (pair_compute_flag) { - force->pair->compute(eflag,vflag); - timer->stamp(Timer::PAIR); - } - - /*if (kspace_compute_flag) { - force->kspace->compute(eflag,vflag); - timer->stamp(Timer::KSPACE); - }*/ - - if (n_pre_reverse) { - modify->pre_reverse(eflag,vflag); - timer->stamp(Timer::MODIFY); - } - - // reverse communication of forces - - if (force->newton) { - comm->reverse_comm(); - timer->stamp(Timer::COMM); - } - - // force modifications - - if (n_post_force) modify->post_force(vflag); - timer->stamp(Timer::MODIFY); + if (2.0 * rv >= rsx && sec[0] >= 2) + error->all(FLERR,"Illegal number of sectors"); + + if (2.0 * rv >= rsy && sec[1] >= 2) + error->all(FLERR,"Illegal number of sectors"); + + if (2.0 * rv >= rsz && sec[2] >= 2) + error->all(FLERR,"Illegal number of sectors"); } +/* ---------------------------------------------------------------------- */ +int FixNVESpin::coords2sector(double *xi) +{ + int nseci; + double sublo[3]; + double* sublotmp = domain->sublo; + for (int dim = 0 ; dim<3 ; dim++) { + sublo[dim]=sublotmp[dim]; + } + + double rix = (xi[0] - sublo[0])/rsec[0]; + double riy = (xi[1] - sublo[1])/rsec[1]; + double riz = (xi[2] - sublo[2])/rsec[2]; + + seci[0] = (int)rix; + seci[1] = (int)riy; + seci[2] = (int)riz; + + if (nsectors == 1) { + nseci == 0; + } else if (nsectors == 2) { + nseci = seci[0] + seci[1] + seci[2]; + } else if (nsectors == 4) { + if (sec[1]*sec[2] == 4) { //plane normal to x + nseci = (seci[1] + 2*seci[2]); + } else if (sec[0]*sec[2] == 4) { //plane normal to y + nseci = (seci[0] + 2*seci[2]); + } else if (sec[0]*sec[1] == 4) { //plane normal to z + nseci = (seci[0] + 2*seci[1]); + } + } else if (nsectors == 8) { + nseci = (seci[0] + 2*seci[1] + 4*seci[2]); + } + + return nseci; +} + +#endif + /* ---------------------------------------------------------------------- */ void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) { - int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - int *type = atom->type; - int *mask = atom->mask; - double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; double cp[3],g[3]; @@ -523,8 +517,6 @@ void FixNVESpin::final_integrate() double **x = atom->x; double **v = atom->v; double **f = atom->f; - double **sp = atom->sp; - double **fm = atom->fm; double *rmass = atom->rmass; double *mass = atom->mass; int nlocal = atom->nlocal; @@ -543,20 +535,4 @@ void FixNVESpin::final_integrate() } } - // Advance half spins all particles - //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 - if (extra == SPIN) { -#if defined SEQNEI - for (int i = nlocal-1; i >= 0; i--){ - ComputeSpinInteractionsNei(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } -#endif -#if defined SEQ - for (int i = nlocal-1; i >= 0; i--){ - AdvanceSingleSpin(i,0.5*dts,sp,fm); - ComputeSpinInteractions(); - } -#endif - } } diff --git a/src/fix_nve_spin.h b/src/fix_nve_spin.h index 8f516b2409..d621598a9d 100644 --- a/src/fix_nve_spin.h +++ b/src/fix_nve_spin.h @@ -33,28 +33,41 @@ class FixNVESpin : public FixNVE { virtual void initial_integrate(int); void AdvanceSingleSpin(int, double, double **, double **); virtual void final_integrate(); - -//#define SEQ -#define SEQNEI void ComputeSpinInteractions(); - void ComputeSpinInteractionsNei(int); + void ComputeSpinInteractionsNeigh(int); + +//#define SECTORING +#if defined SECTORING + void sectoring(); + int coords2sector(double *); +#endif protected: int extra; double dts; - //double alpha_t; - -#if defined SEQNEI - private: + int exch_flag, dmi_flag, me_flag; int zeeman_flag, aniso_flag; + int tdamp_flag, temp_flag; + class PairSpin *lockpairspin; - double *spi, *fmi, *fmj; //Temp var. for compute class FixForceSpin *lockforcespin; + class FixLangevinSpin *locklangevinspin; + + double *spi, *spj, *fmi, *fmj; //Temp var. for compute + double *xi; + +#if defined SECTORING + int nsectors; + int *sec; + int *seci; + double *rsec; #endif - //private: - //class FixSpinDamping *lockspindamping; +//#define SECTOR_PRINT +#if defined SECTOR_PRINT + FILE* file_sect=NULL; +#endif }; } diff --git a/src/pair_spin.cpp b/src/pair_spin.cpp index cdd9ca8e0d..f2c9cb8d36 100755 --- a/src/pair_spin.cpp +++ b/src/pair_spin.cpp @@ -66,6 +66,8 @@ PairSpin::~PairSpin() memory->destroy(v_mey); memory->destroy(v_mez); + memory->destroy(spi); + memory->destroy(spj); memory->destroy(fmi); memory->destroy(fmj); @@ -111,12 +113,18 @@ void PairSpin::compute(int eflag, int vflag) ytmp = x[i][1]; ztmp = x[i][2]; jlist = firstneigh[i]; - jnum = numneigh[i]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; //Loop on Neighbors for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; fmi[0] = fmi[1] = fmi[2] = 0.0; fmj[0] = fmj[1] = fmj[2] = 0.0; @@ -132,21 +140,21 @@ void PairSpin::compute(int eflag, int vflag) if (exch_flag) { cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; if (rsq <= cut_ex_2) { - compute_exchange(i,j,rsq,fmi,fmj); + compute_exchange(i,j,rsq,fmi,fmj,spi,spj); } } //DM interaction if (dmi_flag){ cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; if (rsq <= cut_dmi_2){ - compute_dmi(i,j,fmi,fmj); + compute_dmi(i,j,fmi,fmj,spi,spj); } } //ME interaction if (me_flag){ cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; if (rsq <= cut_me_2){ - compute_me(i,j,fmi,fmj); + compute_me(i,j,fmi,fmj,spi,spj); } } @@ -166,11 +174,10 @@ void PairSpin::compute(int eflag, int vflag) } /* ---------------------------------------------------------------------- */ -void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj) +void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj, double *spi, double *spj) { int *type = atom->type; int itype, jtype; - double **sp = atom->sp; double dmix,dmiy,dmiz; double Jex, ra; itype = type[i]; @@ -181,22 +188,21 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double * Jex *= (1.0-J_2[itype][jtype]*ra); Jex *= exp(-ra); - fmi[0] += Jex*sp[j][0]; - fmi[1] += Jex*sp[j][1]; - fmi[2] += Jex*sp[j][2]; + fmi[0] += Jex*spj[0]; + fmi[1] += Jex*spj[1]; + fmi[2] += Jex*spj[2]; - fmj[0] += Jex*sp[i][0]; - fmj[1] += Jex*sp[i][1]; - fmj[2] += Jex*sp[i][2]; + fmj[0] += Jex*spi[0]; + fmj[1] += Jex*spi[1]; + fmj[2] += Jex*spi[2]; } /* ---------------------------------------------------------------------- */ -void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj) +void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj, double *spi, double *spj) { int *type = atom->type; int itype, jtype; - double **sp = atom->sp; double dmix,dmiy,dmiz; itype = type[i]; jtype = type[j]; @@ -205,17 +211,17 @@ void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj) dmiy = DM[itype][jtype]*v_dmy[itype][jtype]; dmiz = DM[itype][jtype]*v_dmz[itype][jtype]; - fmi[0] += sp[j][1]*dmiz-sp[j][2]*dmiy; - fmi[1] += sp[j][2]*dmix-sp[j][0]*dmiz; - fmi[2] += sp[j][0]*dmiy-sp[j][1]*dmix; + fmi[0] += spj[1]*dmiz-spj[2]*dmiy; + fmi[1] += spj[2]*dmix-spj[0]*dmiz; + fmi[2] += spj[0]*dmiy-spj[1]*dmix; - fmj[0] -= sp[i][1]*dmiz-sp[i][2]*dmiy; - fmj[1] -= sp[i][2]*dmix-sp[i][0]*dmiz; - fmj[2] -= sp[i][0]*dmiy-sp[i][1]*dmix; + fmj[0] -= spi[1]*dmiz-spi[2]*dmiy; + fmj[1] -= spi[2]*dmix-spi[0]*dmiz; + fmj[2] -= spi[0]*dmiy-spi[1]*dmix; } /* ---------------------------------------------------------------------- */ -void PairSpin::compute_me(int i, int j, double *fmi, double *fmj) +void PairSpin::compute_me(int i, int j, double *fmi, double *fmj, double *spi, double *spj) { int *type = atom->type; int itype, jtype; @@ -242,13 +248,13 @@ void PairSpin::compute_me(int i, int j, double *fmi, double *fmj) meiy *= ME[itype][jtype]; meiz *= ME[itype][jtype]; - fmi[0] += sp[j][1]*meiz - sp[j][2]*meiy; - fmi[1] += sp[j][2]*meix - sp[j][0]*meiz; - fmi[2] += sp[j][0]*meiy - sp[j][1]*meix; + fmi[0] += spj[1]*meiz - spj[2]*meiy; + fmi[1] += spj[2]*meix - spj[0]*meiz; + fmi[2] += spj[0]*meiy - spj[1]*meix; - fmj[0] -= sp[i][1]*meiz - sp[i][2]*meiy; - fmj[1] -= sp[i][2]*meix - sp[i][0]*meiz; - fmj[2] -= sp[i][0]*meiy - sp[i][1]*meix; + fmj[0] -= spi[1]*meiz - spi[2]*meiy; + fmj[1] -= spi[2]*meix - spi[0]*meiz; + fmj[2] -= spi[0]*meiy - spi[1]*meix; } @@ -283,6 +289,8 @@ void PairSpin::allocate() memory->create(v_mey,n+1,n+1,"pair:ME_vector_y"); memory->create(v_mez,n+1,n+1,"pair:ME_vector_z"); + memory->create(spi,3,"pair:spi"); + memory->create(spj,3,"pair:spj"); memory->create(fmi,3,"pair:fmi"); memory->create(fmj,3,"pair:fmj"); @@ -325,6 +333,7 @@ void PairSpin::settings(int narg, char **arg) void PairSpin::coeff(int narg, char **arg) { + const double hbar = force->hplanck/MY_2PI; if (!allocated) allocate(); @@ -336,14 +345,11 @@ void PairSpin::coeff(int narg, char **arg) force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - double rij = force->numeric(FLERR,arg[3]); - double J1 = force->numeric(FLERR,arg[4]); - double J2 = force->numeric(FLERR,arg[5]); - double J3 = force->numeric(FLERR,arg[6]); + const double rij = force->numeric(FLERR,arg[3]); + const double J1 = (force->numeric(FLERR,arg[4]))/hbar; + const double J2 = force->numeric(FLERR,arg[5]); + const double J3 = force->numeric(FLERR,arg[6]); - double hbar = force->hplanck/MY_2PI; - J1 /= hbar; - int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { @@ -363,8 +369,8 @@ void PairSpin::coeff(int narg, char **arg) force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - double rij = force->numeric(FLERR,arg[3]); - double dm = force->numeric(FLERR,arg[4]); + const double rij = force->numeric(FLERR,arg[3]); + const double dm = (force->numeric(FLERR,arg[4]))/hbar; double dmx = force->numeric(FLERR,arg[5]); double dmy = force->numeric(FLERR,arg[6]); double dmz = force->numeric(FLERR,arg[7]); @@ -374,9 +380,6 @@ void PairSpin::coeff(int narg, char **arg) dmy *= inorm; dmz *= inorm; - double hbar = force->hplanck/MY_2PI; - dm /= hbar; - int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { @@ -397,8 +400,8 @@ void PairSpin::coeff(int narg, char **arg) force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - double rij = force->numeric(FLERR,arg[3]); - double me = force->numeric(FLERR,arg[4]); + const double rij = force->numeric(FLERR,arg[3]); + const double me = (force->numeric(FLERR,arg[4]))/hbar; double mex = force->numeric(FLERR,arg[5]); double mey = force->numeric(FLERR,arg[6]); double mez = force->numeric(FLERR,arg[7]); @@ -408,9 +411,6 @@ void PairSpin::coeff(int narg, char **arg) mey *= inorm; mez *= inorm; - double hbar = force->hplanck/MY_2PI; - me /= hbar; - int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { diff --git a/src/pair_spin.h b/src/pair_spin.h index 8df192b69f..2c65c62264 100755 --- a/src/pair_spin.h +++ b/src/pair_spin.h @@ -39,9 +39,9 @@ class PairSpin : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_exchange(int, int, double, double *, double *); - void compute_dmi(int, int, double *, double *); - void compute_me(int, int, double *, double *); + void compute_exchange(int, int, double, double *, double *,double *, double *); + void compute_dmi(int, int, double *, double *, double *, double *); + void compute_me(int, int, double *, double *, double *, double *); //Test for seq. integ. //protected: @@ -61,10 +61,10 @@ class PairSpin : public Pair { double **v_dmx, **v_dmy, **v_dmz;//DMI coeffs //DM int. in eV, v direction - double **ME; - double **v_mex, **v_mey, **v_mez;//ME coeffs - //ME in eV, v direction + double **ME; //ME in eV + double **v_mex, **v_mey, **v_mez;//ME direction + double *spi, *spj; double *fmi, *fmj; //Temp var. in compute void allocate(); From 8746ab547e72e06c403018596ab5fd7223f19ac4 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 19 Jul 2017 13:27:19 -0600 Subject: [PATCH 012/158] Small modif and correc of the parallel implemetation --- in.cobalt | 2 +- src/SPIN/fix_nve_spin.cpp | 33 +- src/SPIN/fix_nve_spin.h | 2 +- src/atom_vec_spin.cpp | 950 -------------------------------------- src/atom_vec_spin.h | 90 ---- src/compute_spin.cpp | 146 ------ src/compute_spin.h | 71 --- src/fix_force_spin.cpp | 255 ---------- src/fix_force_spin.h | 92 ---- src/fix_langevin_spin.cpp | 240 ---------- src/fix_langevin_spin.h | 108 ----- src/fix_nve_spin.cpp | 538 --------------------- src/fix_nve_spin.h | 103 ----- src/pair_spin.cpp | 558 ---------------------- src/pair_spin.h | 96 ---- 15 files changed, 22 insertions(+), 3262 deletions(-) delete mode 100644 src/atom_vec_spin.cpp delete mode 100644 src/atom_vec_spin.h delete mode 100644 src/compute_spin.cpp delete mode 100644 src/compute_spin.h delete mode 100644 src/fix_force_spin.cpp delete mode 100644 src/fix_force_spin.h delete mode 100644 src/fix_langevin_spin.cpp delete mode 100644 src/fix_langevin_spin.h delete mode 100644 src/fix_nve_spin.cpp delete mode 100644 src/fix_nve_spin.h delete mode 100755 src/pair_spin.cpp delete mode 100755 src/pair_spin.h diff --git a/in.cobalt b/in.cobalt index a6e4b8aab6..acd9d12a78 100644 --- a/in.cobalt +++ b/in.cobalt @@ -48,7 +48,7 @@ lattice sc 2.50 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 32.0 0.0 32.0 0.0 32.0 +region box block 0.0 2.0 0.0 2.0 0.0 16.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 24718e9635..5e2a4e5af9 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -192,6 +192,9 @@ void FixNVESpin::initial_integrate(int vflag) } #if defined SECTORING + + printf("Nsectors: %d, Nlocal: %d \n",nsectors,nlocal); + int nseci; // Seq. update spins for all particles if (extra == SPIN) { @@ -202,8 +205,11 @@ void FixNVESpin::initial_integrate(int vflag) xi[1] = x[i][1]; xi[2] = x[i][2]; nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeSpinInteractionsNeigh(i); + if (j != nseci) continue; + + printf("sector number: %d, nseci: %d \n",j,nseci); + + ComputeSpinInteractionsNeigh(i); AdvanceSingleSpin(i,0.5*dts,sp,fm); } } @@ -220,6 +226,7 @@ void FixNVESpin::initial_integrate(int vflag) } } } + #else // Seq. update spins for all particles if (extra == SPIN) { @@ -249,16 +256,16 @@ void FixNVESpin::initial_integrate(int vflag) int my_rank; MPI_Comm_rank(world, &my_rank); if (my_rank == 0) { - for (int j = 0; j < nsectors; j++) { - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - fprintf(file_sect,"%d %lf %lf %lf %lf %lf %lf\n",j,xi[0],xi[1],xi[2],0.0,0.0,1.0); - } - } + for (int j = 0; j < nsectors; j++) { + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + fprintf(file_sect,"%d %lf %lf %lf %lf %lf %lf\n",j,xi[0],xi[1],xi[2],0.0,0.0,1.0); + } + } } #endif @@ -446,7 +453,7 @@ int FixNVESpin::coords2sector(double *xi) seci[2] = (int)riz; if (nsectors == 1) { - nseci == 0; + nseci = 0; } else if (nsectors == 2) { nseci = seci[0] + seci[1] + seci[2]; } else if (nsectors == 4) { diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index d621598a9d..d77ea4e37a 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -36,7 +36,7 @@ class FixNVESpin : public FixNVE { void ComputeSpinInteractions(); void ComputeSpinInteractionsNeigh(int); -//#define SECTORING +#define SECTORING #if defined SECTORING void sectoring(); int coords2sector(double *); diff --git a/src/atom_vec_spin.cpp b/src/atom_vec_spin.cpp deleted file mode 100644 index 61ead88129..0000000000 --- a/src/atom_vec_spin.cpp +++ /dev/null @@ -1,950 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include -#include -#include -#include "atom_vec_spin.h" -#include "atom.h" -#include "comm.h" -#include "domain.h" -#include "modify.h" -#include "fix.h" -#include "memory.h" -#include "error.h" - -using namespace LAMMPS_NS; - -/* ---------------------------------------------------------------------- */ - -AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) -{ - molecular = 0; - mass_type = 1; //check why - - comm_x_only = 0; - comm_f_only = 1; - - size_forward = 7; - size_reverse = 6; - size_border = 11; - size_velocity = 3; - size_data_atom = 9; //to check later - size_data_vel = 4; - xcol_data = 4; - - forceclearflag = 1; - atom->mumag_flag = atom->sp_flag = 1; - -} - - -/* ---------------------------------------------------------------------- - grow atom arrays - n = 0 grows arrays by a chunk - n > 0 allocates arrays to size n -------------------------------------------------------------------------- */ - -void AtomVecSpin::grow(int n) -{ - if (n == 0) grow_nmax(); - else nmax = n; - atom->nmax = nmax; - if (nmax < 0 || nmax > MAXSMALLINT) - error->one(FLERR,"Per-processor system is too big"); - - tag = memory->grow(atom->tag,nmax,"atom:tag"); - type = memory->grow(atom->type,nmax,"atom:type"); - mask = memory->grow(atom->mask,nmax,"atom:mask"); - image = memory->grow(atom->image,nmax,"atom:image"); - x = memory->grow(atom->x,nmax,3,"atom:x"); - v = memory->grow(atom->v,nmax,3,"atom:v"); - f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); - //Allocating mag. quantities - mumag = memory->grow(atom->mumag,nmax,"atom:mumag"); - sp = memory->grow(atom->sp,nmax,4,"atom:sp"); - fm = memory->grow(atom->fm,nmax*comm->nthreads,3,"atom:fm"); - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax); -} - -/* ---------------------------------------------------------------------- - reset local array ptrs -------------------------------------------------------------------------- */ - -void AtomVecSpin::grow_reset() -{ - tag = atom->tag; type = atom->type; - mask = atom->mask; image = atom->image; - x = atom->x; v = atom->v; f = atom->f; - mumag = atom->mumag; sp = atom->sp; fm = atom->fm; -} - - -/* ---------------------------------------------------------------------- - copy atom I info to atom J -------------------------------------------------------------------------- */ - -void AtomVecSpin::copy(int i, int j, int delflag) -{ - tag[j] = tag[i]; - type[j] = type[i]; - mask[j] = mask[i]; - image[j] = image[i]; - x[j][0] = x[i][0]; - x[j][1] = x[i][1]; - x[j][2] = x[i][2]; - v[j][0] = v[i][0]; - v[j][1] = v[i][1]; - v[j][2] = v[i][2]; - - mumag[j] = mumag[i]; - sp[j][0] = sp[i][0]; - sp[j][1] = sp[i][1]; - sp[j][2] = sp[i][2]; - sp[j][3] = sp[i][3]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j,delflag); -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpin::pack_comm(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = x[j][0]; - buf[m++] = x[j][1]; - buf[m++] = x[j][2]; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = x[j][0] + dx; - buf[m++] = x[j][1] + dy; - buf[m++] = x[j][2] + dz; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpin::pack_comm_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = x[j][0]; - buf[m++] = x[j][1]; - buf[m++] = x[j][2]; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - buf[m++] = v[j][0]; - buf[m++] = v[j][1]; - buf[m++] = v[j][2]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz; - dy = pbc[1]*domain->yprd + pbc[3]*domain->yz; - dz = pbc[2]*domain->zprd; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = x[j][0] + dx; - buf[m++] = x[j][1] + dy; - buf[m++] = x[j][2] + dz; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - buf[m++] = v[j][0]; - buf[m++] = v[j][1]; - buf[m++] = v[j][2]; - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = x[j][0] + dx; - buf[m++] = x[j][1] + dy; - buf[m++] = x[j][2] + dz; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - if (mask[i] & deform_groupbit) { - buf[m++] = v[j][0] + dvx; - buf[m++] = v[j][1] + dvy; - buf[m++] = v[j][2] + dvz; - } else { - buf[m++] = v[j][0]; - buf[m++] = v[j][1]; - buf[m++] = v[j][2]; - } - } - } - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpin::pack_comm_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpin::unpack_comm(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - x[i][0] = buf[m++]; - x[i][1] = buf[m++]; - x[i][2] = buf[m++]; - sp[i][0] = buf[m++]; - sp[i][1] = buf[m++]; - sp[i][2] = buf[m++]; - sp[i][3] = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpin::unpack_comm_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - x[i][0] = buf[m++]; - x[i][1] = buf[m++]; - x[i][2] = buf[m++]; - sp[i][0] = buf[m++]; - sp[i][1] = buf[m++]; - sp[i][2] = buf[m++]; - sp[i][3] = buf[m++]; - v[i][0] = buf[m++]; - v[i][1] = buf[m++]; - v[i][2] = buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpin::unpack_comm_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - sp[i][0] = buf[m++]; - sp[i][1] = buf[m++]; - sp[i][2] = buf[m++]; - sp[i][3] = buf[m++]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpin::pack_reverse(int n, int first, double *buf) -{ - int i,m,last; - m = 0; - last = first + n; - for (i = first; i < last; i++) { - buf[m++] = f[i][0]; - buf[m++] = f[i][1]; - buf[m++] = f[i][2]; - buf[m++] = fm[i][0]; - buf[m++] = fm[i][1]; - buf[m++] = fm[i][2]; - } - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpin::unpack_reverse(int n, int *list, double *buf) -{ - int i,j,m; - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - f[j][0] += buf[m++]; - f[j][1] += buf[m++]; - f[j][2] += buf[m++]; - fm[j][0] += buf[m++]; - fm[j][1] += buf[m++]; - fm[j][2] += buf[m++]; - } -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpin::pack_border(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = x[j][0]; - buf[m++] = x[j][1]; - buf[m++] = x[j][2]; - buf[m++] = ubuf(tag[j]).d; - buf[m++] = ubuf(type[j]).d; - buf[m++] = ubuf(mask[j]).d; - buf[m++] = mumag[j]; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = x[j][0] + dx; - buf[m++] = x[j][1] + dy; - buf[m++] = x[j][2] + dz; - buf[m++] = ubuf(tag[j]).d; - buf[m++] = ubuf(type[j]).d; - buf[m++] = ubuf(mask[j]).d; - buf[m++] = mumag[j]; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpin::pack_border_vel(int n, int *list, double *buf, - int pbc_flag, int *pbc) -{ - int i,j,m; - double dx,dy,dz,dvx,dvy,dvz; - - m = 0; - if (pbc_flag == 0) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = x[j][0]; - buf[m++] = x[j][1]; - buf[m++] = x[j][2]; - buf[m++] = ubuf(tag[j]).d; - buf[m++] = ubuf(type[j]).d; - buf[m++] = ubuf(mask[j]).d; - buf[m++] = mumag[j]; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - buf[m++] = v[j][0]; - buf[m++] = v[j][1]; - buf[m++] = v[j][2]; - } - } else { - if (domain->triclinic == 0) { - dx = pbc[0]*domain->xprd; - dy = pbc[1]*domain->yprd; - dz = pbc[2]*domain->zprd; - } else { - dx = pbc[0]; - dy = pbc[1]; - dz = pbc[2]; - } - if (!deform_vremap) { - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = x[j][0] + dx; - buf[m++] = x[j][1] + dy; - buf[m++] = x[j][2] + dz; - buf[m++] = ubuf(tag[j]).d; - buf[m++] = ubuf(type[j]).d; - buf[m++] = ubuf(mask[j]).d; - buf[m++] = mumag[j]; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - buf[m++] = v[j][0]; - buf[m++] = v[j][1]; - buf[m++] = v[j][2]; - } - } else { - dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4]; - dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3]; - dvz = pbc[2]*h_rate[2]; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = x[j][0] + dx; - buf[m++] = x[j][1] + dy; - buf[m++] = x[j][2] + dz; - buf[m++] = ubuf(tag[j]).d; - buf[m++] = ubuf(type[j]).d; - buf[m++] = ubuf(mask[j]).d; - buf[m++] = mumag[j]; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - if (mask[i] & deform_groupbit) { - buf[m++] = v[j][0] + dvx; - buf[m++] = v[j][1] + dvy; - buf[m++] = v[j][2] + dvz; - } else { - buf[m++] = v[j][0]; - buf[m++] = v[j][1]; - buf[m++] = v[j][2]; - } - } - } - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]->pack_border(n,list,&buf[m]); - - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpin::pack_border_hybrid(int n, int *list, double *buf) -{ - int i,j,m; - - m = 0; - for (i = 0; i < n; i++) { - j = list[i]; - buf[m++] = mumag[j]; - buf[m++] = sp[j][0]; - buf[m++] = sp[j][1]; - buf[m++] = sp[j][2]; - buf[m++] = sp[j][3]; - } - - return m; -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpin::unpack_border(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - if (i == nmax) grow(0); - x[i][0] = buf[m++]; - x[i][1] = buf[m++]; - x[i][2] = buf[m++]; - tag[i] = (tagint) ubuf(buf[m++]).i; - type[i] = (int) ubuf(buf[m++]).i; - mask[i] = (int) ubuf(buf[m++]).i; - mumag[i] = buf[m++]; - sp[i][0] = buf[m++]; - sp[i][1] = buf[m++]; - sp[i][2] = buf[m++]; - sp[i][3] = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); - -} - -/* ---------------------------------------------------------------------- */ - -void AtomVecSpin::unpack_border_vel(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - if (i == nmax) grow(0); - x[i][0] = buf[m++]; - x[i][1] = buf[m++]; - x[i][2] = buf[m++]; - tag[i] = (tagint) ubuf(buf[m++]).i; - type[i] = (int) ubuf(buf[m++]).i; - mask[i] = (int) ubuf(buf[m++]).i; - mumag[i] = buf[m++]; - sp[i][0] = buf[m++]; - sp[i][1] = buf[m++]; - sp[i][2] = buf[m++]; - sp[i][3] = buf[m++]; - v[i][0] = buf[m++]; - v[i][1] = buf[m++]; - v[i][2] = buf[m++]; - } - - if (atom->nextra_border) - for (int iextra = 0; iextra < atom->nextra_border; iextra++) - m += modify->fix[atom->extra_border[iextra]]-> - unpack_border(n,first,&buf[m]); - -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpin::unpack_border_hybrid(int n, int first, double *buf) -{ - int i,m,last; - - m = 0; - last = first + n; - for (i = first; i < last; i++) { - mumag[i] = buf[m++]; - sp[i][0] = buf[m++]; - sp[i][1] = buf[m++]; - sp[i][2] = buf[m++]; - sp[i][3] = buf[m++]; - } - - return m; -} - -/* ---------------------------------------------------------------------- - pack all atom quantities for shipping to another proc - xyz must be 1st 3 values, so that comm::exchange can test on them -------------------------------------------------------------------------- */ - -int AtomVecSpin::pack_exchange(int i, double *buf) -{ - int m = 1; - buf[m++] = x[i][0]; - buf[m++] = x[i][1]; - buf[m++] = x[i][2]; - buf[m++] = v[i][0]; - buf[m++] = v[i][1]; - buf[m++] = v[i][2]; - buf[m++] = ubuf(tag[i]).d; - buf[m++] = ubuf(type[i]).d; - buf[m++] = ubuf(mask[i]).d; - buf[m++] = ubuf(image[i]).d; - - buf[m++] = mumag[i]; - buf[m++] = sp[i][0]; - buf[m++] = sp[i][1]; - buf[m++] = sp[i][2]; - buf[m++] = sp[i][3]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- */ - -int AtomVecSpin::unpack_exchange(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - int m = 1; - x[nlocal][0] = buf[m++]; - x[nlocal][1] = buf[m++]; - x[nlocal][2] = buf[m++]; - v[nlocal][0] = buf[m++]; - v[nlocal][1] = buf[m++]; - v[nlocal][2] = buf[m++]; - tag[nlocal] = (tagint) ubuf(buf[m++]).i; - type[nlocal] = (int) ubuf(buf[m++]).i; - mask[nlocal] = (int) ubuf(buf[m++]).i; - image[nlocal] = (imageint) ubuf(buf[m++]).i; - - mumag[nlocal] = buf[m++]; - sp[nlocal][0] = buf[m++]; - sp[nlocal][1] = buf[m++]; - sp[nlocal][2] = buf[m++]; - sp[nlocal][3] = buf[m++]; - - if (atom->nextra_grow) - for (int iextra = 0; iextra < atom->nextra_grow; iextra++) - m += modify->fix[atom->extra_grow[iextra]]-> - unpack_exchange(nlocal,&buf[m]); - - atom->nlocal++; - - return m; -} - -/* ---------------------------------------------------------------------- - size of restart data for all atoms owned by this proc - include extra data stored by fixes -------------------------------------------------------------------------- */ - -int AtomVecSpin::size_restart() -{ - int i; - - int nlocal = atom->nlocal; - int n = 16 * nlocal; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - for (i = 0; i < nlocal; i++) - n += modify->fix[atom->extra_restart[iextra]]->size_restart(i); - - return n; -} - -/* ---------------------------------------------------------------------- - pack atom I's data for restart file including extra quantities - xyz must be 1st 3 values, so that read_restart can test on them - molecular types may be negative, but write as positive -------------------------------------------------------------------------- */ - -int AtomVecSpin::pack_restart(int i, double *buf) -{ - int m = 1; - - buf[m++] = x[i][0]; - buf[m++] = x[i][1]; - buf[m++] = x[i][2]; - buf[m++] = ubuf(tag[i]).d; - buf[m++] = ubuf(type[i]).d; - buf[m++] = ubuf(mask[i]).d; - buf[m++] = ubuf(image[i]).d; - buf[m++] = v[i][0]; - buf[m++] = v[i][1]; - buf[m++] = v[i][2]; - - buf[m++] = mumag[i]; - buf[m++] = sp[i][0]; - buf[m++] = sp[i][1]; - buf[m++] = sp[i][2]; - buf[m++] = sp[i][3]; - - if (atom->nextra_restart) - for (int iextra = 0; iextra < atom->nextra_restart; iextra++) - m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]); - - buf[0] = m; - return m; -} - -/* ---------------------------------------------------------------------- - unpack data for one atom from restart file including extra quantities -------------------------------------------------------------------------- */ - -int AtomVecSpin::unpack_restart(double *buf) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) { - grow(0); - if (atom->nextra_store) - memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra"); - } - - int m = 1; - x[nlocal][0] = buf[m++]; - x[nlocal][1] = buf[m++]; - x[nlocal][2] = buf[m++]; - tag[nlocal] = (tagint) ubuf(buf[m++]).i; - type[nlocal] = (int) ubuf(buf[m++]).i; - mask[nlocal] = (int) ubuf(buf[m++]).i; - image[nlocal] = (imageint) ubuf(buf[m++]).i; - v[nlocal][0] = buf[m++]; - v[nlocal][1] = buf[m++]; - v[nlocal][2] = buf[m++]; - - mumag[nlocal] = buf[m++]; - sp[nlocal][0] = buf[m++]; - sp[nlocal][1] = buf[m++]; - sp[nlocal][2] = buf[m++]; - sp[nlocal][3] = buf[m++]; - - double **extra = atom->extra; - if (atom->nextra_store) { - int size = static_cast (buf[0]) - m; - for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++]; - } - - atom->nlocal++; - return m; -} - -/* ---------------------------------------------------------------------- - create one atom of itype at coord - set other values to defaults -------------------------------------------------------------------------- */ - -void AtomVecSpin::create_atom(int itype, double *coord) -{ - - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - tag[nlocal] = 0; - type[nlocal] = itype; - x[nlocal][0] = coord[0]; - x[nlocal][1] = coord[1]; - x[nlocal][2] = coord[2]; - mask[nlocal] = 1; - image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | - ((imageint) IMGMAX << IMGBITS) | IMGMAX; - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; - - mumag[nlocal] = 0.0; - sp[nlocal][0] = 0.0; - sp[nlocal][1] = 0.0; - sp[nlocal][2] = 0.0; - sp[nlocal][3] = 0.0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack one line from Atoms section of data file - initialize other atom quantities -------------------------------------------------------------------------- */ - -void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) -{ - int nlocal = atom->nlocal; - if (nlocal == nmax) grow(0); - - tag[nlocal] = ATOTAGINT(values[0]); - type[nlocal] = atoi(values[1]); - if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) - error->one(FLERR,"Invalid atom type in Atoms section of data file"); - - mumag[nlocal] = atof(values[2]); - - x[nlocal][0] = coord[0]; - x[nlocal][1] = coord[1]; - x[nlocal][2] = coord[2]; - - sp[nlocal][0] = atof(values[6]); - sp[nlocal][1] = atof(values[7]); - sp[nlocal][2] = atof(values[8]); - sp[nlocal][3] = sqrt(sp[nlocal][0]*sp[nlocal][0] + - sp[nlocal][1]*sp[nlocal][1] + - sp[nlocal][2]*sp[nlocal][2]); - - image[nlocal] = imagetmp; - - mask[nlocal] = 1; - v[nlocal][0] = 0.0; - v[nlocal][1] = 0.0; - v[nlocal][2] = 0.0; - - atom->nlocal++; -} - -/* ---------------------------------------------------------------------- - unpack hybrid quantities from one line in Atoms section of data file - initialize other atom quantities for this sub-style -------------------------------------------------------------------------- */ - -int AtomVecSpin::data_atom_hybrid(int nlocal, char **values) -{ - mumag[nlocal] = atof(values[0]); - sp[nlocal][0] = atof(values[1]); - sp[nlocal][1] = atof(values[2]); - sp[nlocal][2] = atof(values[3]); - sp[nlocal][3] = sqrt(sp[nlocal][0]*sp[nlocal][0] + - sp[nlocal][1]*sp[nlocal][1] + - sp[nlocal][2]*sp[nlocal][2]); - - return 4; -} - -/* ---------------------------------------------------------------------- - pack atom info for data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecSpin::pack_data(double **buf) -{ - int nlocal = atom->nlocal; - for (int i = 0; i < nlocal; i++) { - buf[i][0] = ubuf(tag[i]).d; - buf[i][1] = ubuf(type[i]).d; - buf[i][2] = mumag[i]; - buf[i][3] = x[i][0]; - buf[i][4] = x[i][1]; - buf[i][5] = x[i][2]; - buf[i][6] = sp[i][0]; - buf[i][7] = sp[i][1]; - buf[i][8] = sp[i][2]; - buf[i][9] = sp[i][3]; - buf[i][10] = ubuf((image[i] & IMGMASK) - IMGMAX).d; - buf[i][11] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; - buf[i][12] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; - } -} - -/* ---------------------------------------------------------------------- - pack hybrid atom info for data file -------------------------------------------------------------------------- */ - -int AtomVecSpin::pack_data_hybrid(int i, double *buf) -{ - buf[0] = mumag[i]; - buf[1] = sp[i][0]; - buf[2] = sp[i][1]; - buf[3] = sp[i][2]; - buf[4] = sp[i][3]; - - return 5; -} - -/* ---------------------------------------------------------------------- - write atom info to data file including 3 image flags -------------------------------------------------------------------------- */ - -void AtomVecSpin::write_data(FILE *fp, int n, double **buf) -{ - for (int i = 0; i < n; i++) - fprintf(fp,TAGINT_FORMAT \ - " %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e " - "%-1.16e %d %d %d\n", - (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, - buf[i][2],buf[i][3],buf[i][4], - buf[i][5],buf[i][6],buf[i][7],buf[i][8],buf[i][9], - (int) ubuf(buf[i][10]).i,(int) ubuf(buf[i][11]).i, - (int) ubuf(buf[i][12]).i); -} - -/* ---------------------------------------------------------------------- - write hybrid atom info to data file -------------------------------------------------------------------------- */ - -int AtomVecSpin::write_data_hybrid(FILE *fp, double *buf) -{ - fprintf(fp," %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e",buf[0],buf[1],buf[2],buf[3],buf[4]); - return 4; -} - -/* ---------------------------------------------------------------------- - return # of bytes of allocated memory -------------------------------------------------------------------------- */ - -bigint AtomVecSpin::memory_usage() -{ - bigint bytes = 0; - - if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax); - if (atom->memcheck("type")) bytes += memory->usage(type,nmax); - if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax); - if (atom->memcheck("image")) bytes += memory->usage(image,nmax); - if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); - if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); - if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); - - if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); - if (atom->memcheck("mumag")) bytes += memory->usage(mumag,nmax); - if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4); - - return bytes; -} - -void AtomVecSpin::force_clear(int n, size_t nbytes) -{ - memset(&atom->f[0][0],0,3*nbytes); - memset(&atom->fm[0][0],0,3*nbytes); -} - - diff --git a/src/atom_vec_spin.h b/src/atom_vec_spin.h deleted file mode 100644 index f4b13926f0..0000000000 --- a/src/atom_vec_spin.h +++ /dev/null @@ -1,90 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef ATOM_CLASS - -AtomStyle(spin,AtomVecSpin) - -#else - -#ifndef LMP_ATOM_VEC_SPIN_H -#define LMP_ATOM_VEC_SPIN_H - -#include "atom_vec.h" - -namespace LAMMPS_NS { - -class AtomVecSpin : public AtomVec { - public: - AtomVecSpin(class LAMMPS *); - void grow(int); - void grow_reset(); - void copy(int, int, int); - int pack_comm(int, int *, double *, int, int *); - int pack_comm_vel(int, int *, double *, int, int *); - int pack_comm_hybrid(int, int *, double *); - void unpack_comm(int, int, double *); - void unpack_comm_vel(int, int, double *); - int unpack_comm_hybrid(int, int, double *); - int pack_reverse(int, int, double *); - void unpack_reverse(int, int *, double *); - int pack_border(int, int *, double *, int, int *); - int pack_border_vel(int, int *, double *, int, int *); - int pack_border_hybrid(int, int *, double *); - void unpack_border(int, int, double *); - void unpack_border_vel(int, int, double *); - int unpack_border_hybrid(int, int, double *); - int pack_exchange(int, double *); - int unpack_exchange(double *); - int size_restart(); - int pack_restart(int, double *); - int unpack_restart(double *); - void create_atom(int, double *); - void data_atom(double *, imageint, char **); - int data_atom_hybrid(int, char **); - void pack_data(double **); - int pack_data_hybrid(int, double *); - void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); - bigint memory_usage(); - - //Test force clear - void force_clear(int, size_t); - - - private: - tagint *tag; - int *type,*mask; - imageint *image; - double **x,**v,**f; //MD quantities: position, velocity and force - double *mumag,**sp, **fm; //Magnetic quantities: mu, spin direction, magnetic force - -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Per-processor system is too big - -The number of owned atoms plus ghost atoms on a single -processor must fit in 32-bit integer. - -E: Invalid atom type in Atoms section of data file - -Atom types must range from 1 to specified # of types. - -*/ diff --git a/src/compute_spin.cpp b/src/compute_spin.cpp deleted file mode 100644 index 9516bcde90..0000000000 --- a/src/compute_spin.cpp +++ /dev/null @@ -1,146 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include -#include -#include "compute_spin.h" -#include "atom.h" -#include "update.h" -#include "modify.h" -#include "domain.h" -#include "memory.h" -#include "error.h" -#include "math_special.h" -#include "math_const.h" -#include "force.h" - -using namespace LAMMPS_NS; -using namespace MathSpecial; -using namespace MathConst; - -/* ---------------------------------------------------------------------- */ - -ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), mag(NULL) -{ - if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); - - vector_flag = 1; - size_vector = 7; - extvector = 0; - - init(); - - allocate(); - -} - -/* ---------------------------------------------------------------------- */ - -ComputeSpin::~ComputeSpin() -{ - memory->destroy(mag); -} - -/* ---------------------------------------------------------------------- */ - -void ComputeSpin::init() -{ - hbar = force->hplanck/MY_2PI; - kb = force->boltz; -} - -/* ---------------------------------------------------------------------- */ - -void ComputeSpin::compute_vector() -{ - int i, index; - - invoked_vector = update->ntimestep; - - countsp = countsptot = 0.0; - mag[0] = mag[1] = mag[2] = mag[3] = 0.0; - magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0; - magenergy = magenergytot = 0.0; - tempnum = tempnumtot = 0.0; - tempdenom = tempdenomtot = 0.0; - spintemperature = 0.0; - - double **x = atom->x; - int *mask = atom->mask; - int *type = atom->type; - imageint *image = atom->image; - double *mumag = atom->mumag; - double **sp = atom->sp; - double **fm = atom->fm; - double tx,ty,tz; - - int nlocal = atom->nlocal; - - // compute total magnetization and magnetic energy - // compute spin temperature; See Nurdin et al., Phys. Rev. E 61, 2000 - for (i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (atom->mumag_flag && atom->sp_flag) { - mag[0] += sp[i][0]; - mag[1] += sp[i][1]; - mag[2] += sp[i][2]; - magenergy += mumag[i]*sp[i][0]*fm[i][0]; - magenergy += mumag[i]*sp[i][1]*fm[i][1]; - magenergy += mumag[i]*sp[i][2]*fm[i][2]; - tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; - ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; - tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; - tempnum += tx*tx+ty*ty+tz*tz; - tempdenom += sp[i][0]*sp[i][0]+sp[i][1]*sp[i][1]+sp[i][2]*sp[i][2]; - countsp++; - } - } - else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); - } - - MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&tempdenom,&tempdenomtot,1,MPI_DOUBLE,MPI_SUM,world); - MPI_Allreduce(&countsp,&countsptot,1,MPI_INT,MPI_SUM,world); - - double scale = 1.0/countsptot; - magtot[0] *= scale; - magtot[1] *= scale; - magtot[2] *= scale; - magtot[3] = sqrt(square(magtot[0])+square(magtot[1])+square(magtot[2])); - spintemperature = hbar*tempnumtot/2.0/kb/tempdenomtot; - - vector[0] = invoked_vector*update->dt; - vector[1] = magtot[0]; - vector[2] = magtot[1]; - vector[3] = magtot[2]; - vector[4] = magtot[3]; - vector[5] = -0.5*magenergytot*hbar; - vector[6] = spintemperature; - -} - -/* ---------------------------------------------------------------------- - free and reallocate arrays -------------------------------------------------------------------------- */ - -void ComputeSpin::allocate() -{ - memory->destroy(mag); - memory->create(mag,4,"compute/spin:mag"); - memory->create(magtot,5,"compute/spin:mag"); - memory->create(vector,7,"compute/spin:vector"); -} - diff --git a/src/compute_spin.h b/src/compute_spin.h deleted file mode 100644 index a20b956b01..0000000000 --- a/src/compute_spin.h +++ /dev/null @@ -1,71 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef COMPUTE_CLASS - -ComputeStyle(compute/spin,ComputeSpin) - -#else - -#ifndef LMP_COMPUTE_SPIN_H -#define LMP_COMPUTE_SPIN_H - -#include "compute.h" - -namespace LAMMPS_NS { - -class ComputeSpin : public Compute { - public: - ComputeSpin(class LAMMPS *, int, char **); - ~ComputeSpin(); - void init(); - void compute_vector(); - - private: - double *mag; - double *magtot; - double magenergy; - double magenergytot; - double tempnum,tempnumtot; - double tempdenom,tempdenomtot; - double spintemperature; - double kb,hbar; - int countsp; - int countsptot; - int usecenter; - - void allocate(); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Chunk/atom compute does not exist for compute compute/spin - -Self-explanatory. - -E: Compute compute/spin does not use chunk/atom compute - -The style of the specified compute is not chunk/atom. - -*/ diff --git a/src/fix_force_spin.cpp b/src/fix_force_spin.cpp deleted file mode 100644 index 44948f8ea3..0000000000 --- a/src/fix_force_spin.cpp +++ /dev/null @@ -1,255 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include -#include -#include -#include -#include "fix_force_spin.h" -#include "atom.h" -#include "update.h" -#include "domain.h" -#include "respa.h" -#include "modify.h" -#include "input.h" -#include "variable.h" -#include "math_const.h" -#include "error.h" -#include "force.h" -#include "memory.h" - -using namespace LAMMPS_NS; -using namespace FixConst; -using namespace MathConst; - -enum{ZEEMAN,ANISOTROPY}; -enum{CONSTANT,EQUAL}; - -/* ---------------------------------------------------------------------- */ - -FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) -{ - - if (narg < 7) error->all(FLERR,"Illegal fix spin command"); - // 7 arguments for a force/spin fix command: - //(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) - - //Magnetic interactions only coded for cartesian coordinates - - dynamic_group_allow = 1; - scalar_flag = 1; - global_freq = 1; - extscalar = 1; - respa_level_support = 1; - ilevel_respa = 0; - - magstr = NULL; - magfieldstyle = CONSTANT; - - H_field = 0.0; - Hx = Hy = Hz = 0.0; - Ka = 0.0; - Kax = Kay = Kaz = 0.0; - - zeeman_flag = aniso_flag = 0; - - if (strcmp(arg[3],"zeeman") == 0) { - if (narg != 8) error->all(FLERR,"Illegal fix zeeman command"); - style = ZEEMAN; - zeeman_flag = 1; - H_field = force->numeric(FLERR,arg[4]); - Hx = force->numeric(FLERR,arg[5]); - Hy = force->numeric(FLERR,arg[6]); - Hz = force->numeric(FLERR,arg[7]); - magfieldstyle = CONSTANT; - } else if (strcmp(arg[3],"anisotropy") == 0) { - if (narg != 8) error->all(FLERR,"Illegal fix anisotropy command"); - style = ANISOTROPY; - aniso_flag = 1; - Ka = force->numeric(FLERR,arg[4]); - Kax = force->numeric(FLERR,arg[5]); - Kay = force->numeric(FLERR,arg[6]); - Kaz = force->numeric(FLERR,arg[7]); - } else error->all(FLERR,"Illegal fix force/spin command"); - - degree2rad = MY_PI/180.0; - time_origin = update->ntimestep; - - eflag = 0; - emag = 0.0; -} - -/* ---------------------------------------------------------------------- */ - -FixForceSpin::~FixForceSpin() -{ - memory->destroy(spi); - memory->destroy(fmi); - delete [] magstr; -} - -/* ---------------------------------------------------------------------- */ - -int FixForceSpin::setmask() -{ - int mask = 0; - mask |= POST_FORCE; - mask |= THERMO_ENERGY; - mask |= POST_FORCE_RESPA; - return mask; -} - - -/* ---------------------------------------------------------------------- */ - -void FixForceSpin::init() -{ - const double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) - const double mub = 5.78901e-5; //in eV/T - const double gyro = mub/hbar; //in rad.THz/T - - H_field *= gyro; //in rad.THz - Ka /= hbar; //in rad.THz - - if (strstr(update->integrate_style,"respa")) { - ilevel_respa = ((Respa *) update->integrate)->nlevels-1; - if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa); - } - - // check variables - if (magstr) { - magvar = input->variable->find(magstr); - if (magvar < 0) - error->all(FLERR,"Variable name for fix magnetic field does not exist"); - if (!input->variable->equalstyle(magvar)) - error->all(FLERR,"Variable for fix magnetic field is invalid style"); - } - - varflag = CONSTANT; - if (magfieldstyle != CONSTANT) varflag = EQUAL; - - // set magnetic field components once and for all - if (varflag == CONSTANT) set_magneticforce(); - - memory->create(spi,3,"forcespin:spi"); - memory->create(fmi,3,"forcespin:fmi"); - -} - -/* ---------------------------------------------------------------------- */ - -void FixForceSpin::setup(int vflag) -{ - if (strstr(update->integrate_style,"verlet")) - post_force(vflag); - else { - ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa); - post_force_respa(vflag,ilevel_respa,0); - ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa); - } -} - -/* ---------------------------------------------------------------------- */ - -void FixForceSpin::post_force(int vflag) -{ - // update gravity due to variables - if (varflag != CONSTANT) { - modify->clearstep_compute(); - modify->addstep_compute(update->ntimestep + 1); - set_magneticforce(); //Update value of the mag. field if time-dependent - } - -// double **x = atom->x; - double **sp = atom->sp; - double *mumag = atom->mumag; - double **fm = atom->fm; - const int nlocal = atom->nlocal; - double scalar; - - eflag = 0; - emag = 0.0; - - for (int i = 0; i < nlocal; i++) { - fmi[0] = fmi[1] = fmi[2] = 0.0; - //if (style == ZEEMAN) { - if (zeeman_flag) { - compute_zeeman(i,fmi); - } - //if (style == ANISOTROPY) { - if (aniso_flag) { - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - compute_anisotropy(i,spi,fmi); - } - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - } -} - - -/* ---------------------------------------------------------------------- */ -void FixForceSpin::compute_zeeman(int i, double *fmi) -{ -double *mumag = atom->mumag; - fmi[0] += mumag[i]*xmag; - fmi[1] += mumag[i]*ymag; - fmi[2] += mumag[i]*zmag; -} - -void FixForceSpin::compute_anisotropy(int i, double * spi, double *fmi) -{ - double scalar = Kax*spi[0] + Kay*spi[1] + Kaz*spi[2]; - fmi[0] += scalar*xmag; - fmi[1] += scalar*ymag; - fmi[2] += scalar*zmag; -} - -/* ---------------------------------------------------------------------- */ - -void FixForceSpin::post_force_respa(int vflag, int ilevel, int iloop) -{ - if (ilevel == ilevel_respa) post_force(vflag); -} - -/* ---------------------------------------------------------------------- */ -//No acceleration for magnetic EOM, only a "magnetic force" -void FixForceSpin::set_magneticforce() -{ - if (style == ZEEMAN) { - xmag = H_field*Hx; - ymag = H_field*Hy; - zmag = H_field*Hz; - } - if (style == ANISOTROPY) { - xmag = 2.0*Ka*Kax; - ymag = 2.0*Ka*Kay; - zmag = 2.0*Ka*Kaz; - } -} - -/* ---------------------------------------------------------------------- - potential energy in magnetic field -------------------------------------------------------------------------- */ - -double FixForceSpin::compute_scalar() -{ - // only sum across procs one time - if (eflag == 0) { - MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world); - eflag = 1; - } - return emag_all; -} diff --git a/src/fix_force_spin.h b/src/fix_force_spin.h deleted file mode 100644 index a422abad2c..0000000000 --- a/src/fix_force_spin.h +++ /dev/null @@ -1,92 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS - -FixStyle(force/spin,FixForceSpin) - -#else - -#ifndef LMP_FIX_FORCE_SPIN_H -#define LMP_FIX_FORCE_SPIN_H - -#include "fix.h" - -namespace LAMMPS_NS { - -class FixForceSpin : public Fix { - friend class FixPour; - - public: - FixForceSpin(class LAMMPS *, int, char **); - ~FixForceSpin(); - int setmask(); - void init(); - void setup(int); - virtual void post_force(int); - virtual void post_force_respa(int, int, int); - double compute_scalar(); - - int zeeman_flag, aniso_flag; - void compute_zeeman(int, double *); - void compute_anisotropy(int, double *, double *); - - protected: - int style; - - double xmag, ymag, zmag; //Magnetic force - double degree2rad; - int ilevel_respa; - int time_origin; - int eflag; - double emag, emag_all; - - int varflag; - int magfieldstyle; - int magvar; - char *magstr; - - double H_field; //Zeeman field intensity and direction - double Hx, Hy, Hz; - - double Ka; //Magnetic anisotropy intensity and direction - double Kax, Kay, Kaz; - - double *spi, *fmi; //Temp var. in compute - - void set_magneticforce(); - -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Variable name for fix force/spin does not exist - -Self-explanatory. - -E: Variable for fix force/spin is invalid style - -Only equal-style variables can be used. - -*/ diff --git a/src/fix_langevin_spin.cpp b/src/fix_langevin_spin.cpp deleted file mode 100644 index 8079000d59..0000000000 --- a/src/fix_langevin_spin.cpp +++ /dev/null @@ -1,240 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ---------------------------------------------------------------------- - Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally - Aidan Thompson (SNL) GJF formulation -------------------------------------------------------------------------- */ - -#include -#include -#include -#include -#include "fix_langevin_spin.h" -#include "math_extra.h" -#include "atom.h" -#include "atom_vec_ellipsoid.h" -#include "force.h" -#include "update.h" -#include "modify.h" -#include "compute.h" -#include "domain.h" -#include "region.h" -#include "respa.h" -#include "comm.h" -#include "input.h" -#include "variable.h" -#include "random_mars.h" -#include "memory.h" -#include "error.h" -#include "group.h" -#include "math_const.h" -#include "random_park.h" - -using namespace LAMMPS_NS; -using namespace FixConst; -using namespace MathConst; - -/* ---------------------------------------------------------------------- */ - -FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), id_temp(NULL), random(NULL) -{ - if (narg != 7) error->all(FLERR,"Illegal fix langevin/spin command"); - - dynamic_group_allow = 1; - scalar_flag = 1; - global_freq = 1; - extscalar = 1; - nevery = 1; - - temp = force->numeric(FLERR,arg[3]); - alpha_t = force->numeric(FLERR,arg[4]); - alpha_l = force->numeric(FLERR,arg[5]); - seed = force->inumeric(FLERR,arg[6]); - - if (alpha_t < 0.0) { - error->all(FLERR,"Illegal fix/langevin/spin command"); - } else if (alpha_t == 0.0) { - tdamp_flag = 0; - } else { - tdamp_flag = 1; - } - - if (alpha_l < 0.0) { - error->all(FLERR,"Illegal fix/langevin/spin command"); - } else if (alpha_l == 0.0) { - ldamp_flag = 0; - } else { - ldamp_flag = 1; - } - - if (temp < 0.0) { - error->all(FLERR,"Illegal fix/langevin/spin command"); - } else if (temp == 0.0) { - temp_flag = 0; - } else { - temp_flag = 1; - } - - // initialize Marsaglia RNG with processor-unique seed - //random = new RanMars(lmp,seed + comm->me); - random = new RanPark(lmp,seed + comm->me); - -} - -/* ---------------------------------------------------------------------- */ - -FixLangevinSpin::~FixLangevinSpin() -{ - memory->destroy(spi); - memory->destroy(fmi); - delete random; -} - -/* ---------------------------------------------------------------------- */ - -int FixLangevinSpin::setmask() -{ - int mask = 0; - mask |= POST_FORCE; - mask |= POST_FORCE_RESPA; - mask |= END_OF_STEP; - mask |= THERMO_ENERGY; - return mask; -} - -/* ---------------------------------------------------------------------- */ - -void FixLangevinSpin::init() -{ - // warn if any fix comes after this one - int after = 0; - int flag_force = 0; - int flag_lang = 0; - for (int i = 0; i < modify->nfix; i++) { - if (strcmp("force/spin",modify->fix[i]->style)==0) flag_force = MAX(flag_force,i); - if (strcmp("langevin/spin",modify->fix[i]->style)==0) flag_lang = i; - } - if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin should come after all other spin fixes"); - - memory->create(spi,3,"pair:spi"); - memory->create(fmi,3,"pair:fmi"); - - dts = update->dt; - Gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); - - double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) - double kb = force->boltz; - D = (MY_2PI*Gil_factor*kb*temp)/hbar/dts; - sigma = sqrt(D); -} - -/* ---------------------------------------------------------------------- */ - -void FixLangevinSpin::setup(int vflag) -{ - if (strstr(update->integrate_style,"verlet")) - post_force(vflag); - else { - ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1); - post_force_respa(vflag,nlevels_respa-1,0); - ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1); - } -} - -/* ---------------------------------------------------------------------- */ - -void FixLangevinSpin::post_force(int vflag) -{ - double **sp = atom->sp; - double **fm = atom->fm; - int *mask = atom->mask; - const int nlocal = atom->nlocal; - - double sx, sy, sz; - double fmx, fmy, fmz; - double cpx, cpy, cpz; - double rx, ry, rz; - - // add the damping to the effective field of each spin - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - fmi[0] = fm[i][0]; - fmi[1] = fm[i][1]; - fmi[2] = fm[i][2]; - - if (tdamp_flag) { - add_tdamping(spi,fmi); - } - - if (temp_flag) { - add_temperature(fmi); - } - - fm[i][0] = fmi[0]; - fm[i][1] = fmi[1]; - fm[i][2] = fmi[2]; - } - } - -} - -/* ---------------------------------------------------------------------- */ -void FixLangevinSpin::add_tdamping(double *spi, double *fmi) -{ - double cpx = fmi[1]*spi[2] - fmi[2]*spi[1]; - double cpy = fmi[2]*spi[0] - fmi[0]*spi[2]; - double cpz = fmi[0]*spi[1] - fmi[1]*spi[0]; - - fmi[0] -= alpha_t*cpx;//Taking the damping value away - fmi[1] -= alpha_t*cpy; - fmi[2] -= alpha_t*cpz; -} - -/* ---------------------------------------------------------------------- */ -void FixLangevinSpin::add_temperature(double *fmi) -{ -//#define GAUSSIAN_R -#if defined GAUSSIAN_R - double rx = sigma*random->gaussian();//Drawing random dist - double ry = sigma*random->gaussian(); - double rz = sigma*random->gaussian(); -#else - double rx = sigma*(random->uniform() - 0.5); - double ry = sigma*(random->uniform() - 0.5); - double rz = sigma*(random->uniform() - 0.5); -#endif - - fmi[0] += rx;//Adding random field - fmi[1] += ry; - fmi[2] += rz; - - fmi[0] *= Gil_factor;//Multiplying by Gilbert's prefactor - fmi[1] *= Gil_factor; - fmi[2] *= Gil_factor; - -} - - -/* ---------------------------------------------------------------------- */ - -void FixLangevinSpin::post_force_respa(int vflag, int ilevel, int iloop) -{ - if (ilevel == nlevels_respa-1) post_force(vflag); -} - diff --git a/src/fix_langevin_spin.h b/src/fix_langevin_spin.h deleted file mode 100644 index a6b9bc5df3..0000000000 --- a/src/fix_langevin_spin.h +++ /dev/null @@ -1,108 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS - -FixStyle(langevin/spin,FixLangevinSpin) - -#else - -#ifndef LMP_FIX_LANGEVIN_SPIN_H -#define LMP_FIX_LANGEVIN_SPIN_H - -#include "fix.h" - -namespace LAMMPS_NS { - -class FixLangevinSpin : public Fix { - public: - FixLangevinSpin(class LAMMPS *, int, char **); - virtual ~FixLangevinSpin(); - int setmask(); - void init(); - void setup(int); - virtual void post_force(int); - void post_force_respa(int, int, int); - void add_tdamping(double *, double *); - void add_temperature(double *); - int tdamp_flag, ldamp_flag, temp_flag; - - protected: - double *spi, *fmi; - double alpha_t, alpha_l; //Transverse and long. damping value - double dts,temp,D,sigma;//timestep, temp, noise - double Gil_factor;//Gilbert's prefactor - - char *id_temp; - class Compute *temperature; - - int nlevels_respa; - //class RanMars *random; - class RanPark *random; - int seed; - -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Fix langevin period must be > 0.0 - -The time window for temperature relaxation must be > 0 - -W: Energy tally does not account for 'zero yes' - -The energy removed by using the 'zero yes' flag is not accounted -for in the energy tally and thus energy conservation cannot be -monitored in this case. - - -E: Variable for fix langevin is invalid style - -It must be an equal-style variable. - - -E: Cannot zero Langevin force of 0 atoms - -The group has zero atoms, so you cannot request its force -be zeroed. - -E: Fix langevin variable returned negative temperature - -Self-explanatory. - -E: Could not find fix_modify temperature ID - -The compute ID for computing temperature does not exist. - -E: Fix_modify temperature ID does not compute temperature - -The compute ID assigned to the fix must compute temperature. - -W: Group for fix_modify temp != fix group - -The fix_modify command is specifying a temperature computation that -computes a temperature on a different group of atoms than the fix -itself operates on. This is probably not what you want to do. - -*/ diff --git a/src/fix_nve_spin.cpp b/src/fix_nve_spin.cpp deleted file mode 100644 index 24718e9635..0000000000 --- a/src/fix_nve_spin.cpp +++ /dev/null @@ -1,538 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include -#include -#include -#include "fix_nve_spin.h" -#include "atom.h" -#include "atom_vec.h" -#include "update.h" -#include "respa.h" -#include "force.h" -#include "error.h" -#include "math_vector.h" -#include "math_extra.h" -#include "math_const.h" -#include "modify.h" - -//Add headers (see delete later) -#include "neighbor.h" -#include "neigh_list.h" -#include "pair.h" -#include "pair_spin.h" -#include "memory.h" -#include "fix_force_spin.h" -#include "fix_langevin_spin.h" - -using namespace LAMMPS_NS; -using namespace FixConst; -using namespace MathConst; -using namespace MathExtra; - -enum{NONE,SPIN}; - -/* ---------------------------------------------------------------------- */ - -FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : - FixNVE(lmp, narg, arg) -{ - - if (narg < 3) error->all(FLERR,"Illegal fix nve/spin command"); - - time_integrate = 1; - - extra = NONE; - - int iarg = 2; - if (strcmp(arg[iarg],"nve/spin") == 0) { - if (iarg+1 > narg) error->all(FLERR,"Illegal fix nve/spin command"); - extra = SPIN; - } - - // error checks - if (extra == SPIN && !atom->mumag_flag) - error->all(FLERR,"Fix nve/spin requires spin attribute mumag"); - - exch_flag = dmi_flag = me_flag = 0; - zeeman_flag = aniso_flag = 0; - tdamp_flag = temp_flag = 0; - - lockpairspin = NULL; - lockforcespin = NULL; - locklangevinspin = NULL; -} - -/* ---------------------------------------------------------------------- */ -FixNVESpin::~FixNVESpin(){ - //delete lockpairspin; - //delete lockforcespin; - memory->destroy(xi); -#if defined SECTORING - memory->destroy(sec); - memory->destroy(rsec); - memory->destroy(seci); -#endif -#if defined SECTOR_PRINT - fclose(file_sect); -#endif - memory->destroy(spi); - memory->destroy(spj); - memory->destroy(fmi); - memory->destroy(fmj); -} - -/* ---------------------------------------------------------------------- */ - -void FixNVESpin::init() -{ - FixNVE::init(); - - dts = update->dt; - memory->create(xi,3,"nves:xi"); -#if defined SECTORING - memory->create(sec,3,"nves:sec"); - memory->create(rsec,3,"nves:rsec"); - memory->create(seci,3,"nves:seci"); -#endif - memory->create(spi,3,"nves:spi"); - memory->create(spj,3,"nves:spj"); - memory->create(fmi,3,"nves:fmi"); - memory->create(fmj,3,"nves:fmj"); - - lockpairspin = (PairSpin *) force->pair; - - int iforce; - for (iforce = 0; iforce < modify->nfix; iforce++) - if (strstr(modify->fix[iforce]->style,"force/spin")) break; - lockforcespin = (FixForceSpin *) modify->fix[iforce]; - - for (iforce = 0; iforce < modify->nfix; iforce++) - if (strstr(modify->fix[iforce]->style,"langevin/spin")) break; - locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; - - exch_flag = lockpairspin->exch_flag; - dmi_flag = lockpairspin->dmi_flag; - me_flag = lockpairspin->me_flag; - - zeeman_flag = lockforcespin->zeeman_flag; - aniso_flag = lockforcespin->aniso_flag; - - tdamp_flag = locklangevinspin->tdamp_flag; - temp_flag = locklangevinspin->temp_flag; - - -#if defined SECTORING - sectoring(); -#endif - -#if defined SECTOR_PRINT - file_sect=fopen("sectoring.lammpstrj", "w"); - fprintf(file_sect,"ITEM: TIMESTEP\n"); - fprintf(file_sect,"%g\n",0.0); - fprintf(file_sect,"ITEM: NUMBER OF ATOMS\n"); - //int natoms = atom->natoms; - int natoms = atom->nlocal; - fprintf(file_sect,"%d\n",natoms); - fprintf(file_sect,"ITEM: BOX BOUNDS\n"); - for(int d=0; d<3; d++) fprintf(file_sect,"%lf %lf\n",domain->boxlo[d],domain->boxhi[d]); - fprintf(file_sect,"ITEM: ATOMS type x y z vx vy vz\n"); -#endif - -} - -/* ---------------------------------------------------------------------- */ - -void FixNVESpin::initial_integrate(int vflag) -{ - double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; - double cp[3],g[3]; - - double **x = atom->x; - double **v = atom->v; - double **f = atom->f; - double **sp = atom->sp; - double **fm = atom->fm; - double *rmass = atom->rmass; - double *mass = atom->mass; - int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - int *type = atom->type; - int *mask = atom->mask; - - - // update half v all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (rmass) dtfm = dtf / rmass[i]; - else dtfm = dtf / mass[type[i]]; - v[i][0] += dtfm * f[i][0]; - v[i][1] += dtfm * f[i][1]; - v[i][2] += dtfm * f[i][2]; - } - } - - // update half x for all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - x[i][0] += 0.5 * dtv * v[i][0]; - x[i][1] += 0.5 * dtv * v[i][1]; - x[i][2] += 0.5 * dtv * v[i][2]; - } - } - -#if defined SECTORING - int nseci; - // Seq. update spins for all particles - if (extra == SPIN) { - for (int j = 0; j < nsectors; j++) { - comm->forward_comm(); - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeSpinInteractionsNeigh(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - } - for (int j = nsectors-1; j >= 0; j--) { - comm->forward_comm(); - for (int i = nlocal-1; i >= 0; i--) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeSpinInteractionsNeigh(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - } - } -#else - // Seq. update spins for all particles - if (extra == SPIN) { - for (int i = 0; i < nlocal; i++){ - ComputeSpinInteractionsNeigh(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - - for (int i = nlocal-1; i >= 0; i--){ - ComputeSpinInteractionsNeigh(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - } -#endif - - // update x for all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - x[i][0] += 0.5 * dtv * v[i][0]; - x[i][1] += 0.5 * dtv * v[i][1]; - x[i][2] += 0.5 * dtv * v[i][2]; - } - } - - -#if defined SECTOR_PRINT - int my_rank; - MPI_Comm_rank(world, &my_rank); - if (my_rank == 0) { - for (int j = 0; j < nsectors; j++) { - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - fprintf(file_sect,"%d %lf %lf %lf %lf %lf %lf\n",j,xi[0],xi[1],xi[2],0.0,0.0,1.0); - } - } - } -#endif - -} - -/* ---------------------------------------------------------------------- */ -void FixNVESpin::ComputeSpinInteractionsNeigh(int ii) -{ - const int nlocal = atom->nlocal; - - //Force compute quantities - int i,j,jj,inum,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; - double **x = atom->x; - double **sp = atom->sp; - double **fm = atom->fm; - int *type = atom->type; - const int newton_pair = force->newton_pair; - - inum = lockpairspin->list->inum; - ilist = lockpairspin->list->ilist; - numneigh = lockpairspin->list->numneigh; - firstneigh = lockpairspin->list->firstneigh; - - double xtmp,ytmp,ztmp; - double rsq,rd,delx,dely,delz; - double cut_ex_2, cut_dmi_2, cut_me_2; - cut_ex_2 = cut_dmi_2 = cut_me_2 = 0.0; - - int eflag = 1; - int vflag = 0; - int pair_compute_flag = 1; - -#if !defined(SECTORING) - comm->forward_comm(); -#endif - - ///////Force computation for spin i///////////// - i = ilist[ii]; - - //Clear atom i - fm[i][0] = fm[i][1] = fm[i][2] = 0.0; - - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - fmi[0] = fmi[1] = fmi[2] = 0.0; - fmj[0] = fmj[1] = fmj[2] = 0.0; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - //Pair interaction - for (int jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - delx = xi[0] - x[j][0]; - dely = xi[1] - x[j][1]; - delz = xi[2] - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - itype = type[ii]; - jtype = type[j]; - - if (exch_flag) { - cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); - if (rsq <= cut_ex_2) { - lockpairspin->compute_exchange(i,j,rsq,fmi,fmj,spi,spj); - } - } - - if (dmi_flag) { - cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); - if (rsq <= cut_dmi_2) { - lockpairspin->compute_dmi(i,j,fmi,fmj,spi,spj); - } - } - - if (me_flag) { - cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); - if (rsq <= cut_me_2) { - lockpairspin->compute_me(i,j,fmi,fmj,spi,spj); - } - } - } - - //post force - if (zeeman_flag) { - lockforcespin->compute_zeeman(i,fmi); - } - - if (aniso_flag) { - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - lockforcespin->compute_anisotropy(i,spi,fmi); - } - - if (tdamp_flag) { - locklangevinspin->add_tdamping(spi,fmi); - } - - if (temp_flag) { - locklangevinspin->add_temperature(fmi); - } - - //Replace the force by its new value - fm[i][0] = fmi[0]; - fm[i][1] = fmi[1]; - fm[i][2] = fmi[2]; - -} - -#if defined SECTORING -/* ---------------------------------------------------------------------- */ -void FixNVESpin::sectoring() -{ - double sublo[3],subhi[3]; - double* sublotmp = domain->sublo; - double* subhitmp = domain->subhi; - for (int dim = 0 ; dim<3 ; dim++) { - sublo[dim]=sublotmp[dim]; - subhi[dim]=subhitmp[dim]; - } - - const double rsx = subhi[0] - sublo[0]; - const double rsy = subhi[1] - sublo[1]; - const double rsz = subhi[2] - sublo[2]; - - const double rv = lockpairspin->cut_spin_pair_global; - - double rax = rsx/rv; - double ray = rsy/rv; - double raz = rsz/rv; - - sec[0] = 1; - sec[1] = 1; - sec[2] = 1; - if (rax >= 2.0) sec[0] = 2; - if (ray >= 2.0) sec[1] = 2; - if (raz >= 2.0) sec[2] = 2; - - nsectors = sec[0]*sec[1]*sec[2]; - - rsec[0] = rsx; - rsec[1] = rsy; - rsec[2] = rsz; - if (sec[0] == 2) rsec[0] = rsx/2.0; - if (sec[1] == 2) rsec[1] = rsy/2.0; - if (sec[2] == 2) rsec[2] = rsz/2.0; - - if (2.0 * rv >= rsx && sec[0] >= 2) - error->all(FLERR,"Illegal number of sectors"); - - if (2.0 * rv >= rsy && sec[1] >= 2) - error->all(FLERR,"Illegal number of sectors"); - - if (2.0 * rv >= rsz && sec[2] >= 2) - error->all(FLERR,"Illegal number of sectors"); - -} - -/* ---------------------------------------------------------------------- */ -int FixNVESpin::coords2sector(double *xi) -{ - int nseci; - double sublo[3]; - double* sublotmp = domain->sublo; - for (int dim = 0 ; dim<3 ; dim++) { - sublo[dim]=sublotmp[dim]; - } - - double rix = (xi[0] - sublo[0])/rsec[0]; - double riy = (xi[1] - sublo[1])/rsec[1]; - double riz = (xi[2] - sublo[2])/rsec[2]; - - seci[0] = (int)rix; - seci[1] = (int)riy; - seci[2] = (int)riz; - - if (nsectors == 1) { - nseci == 0; - } else if (nsectors == 2) { - nseci = seci[0] + seci[1] + seci[2]; - } else if (nsectors == 4) { - if (sec[1]*sec[2] == 4) { //plane normal to x - nseci = (seci[1] + 2*seci[2]); - } else if (sec[0]*sec[2] == 4) { //plane normal to y - nseci = (seci[0] + 2*seci[2]); - } else if (sec[0]*sec[1] == 4) { //plane normal to z - nseci = (seci[0] + 2*seci[1]); - } - } else if (nsectors == 8) { - nseci = (seci[0] + 2*seci[1] + 4*seci[2]); - } - - return nseci; -} - -#endif - -/* ---------------------------------------------------------------------- */ - -void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) -{ - double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; - double cp[3],g[3]; - - cp[0] = cp[1] = cp[2] = 0.0; - g[0] = g[1] = g[2] = 0.0; - fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]); - fmsq = sqrt(fm2); - energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]); - - cp[0] = fm[i][1]*sp[i][2]-fm[i][2]*sp[i][1]; - cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2]; - cp[2] = fm[i][0]*sp[i][1]-fm[i][1]*sp[i][0]; - - g[0] = sp[i][0]+cp[0]*dts; - g[1] = sp[i][1]+cp[1]*dts; - g[2] = sp[i][2]+cp[2]*dts; - - g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts*dts; - g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts*dts; - g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts*dts; - - g[0] /= (1+0.25*fm2*dts*dts); - g[1] /= (1+0.25*fm2*dts*dts); - g[2] /= (1+0.25*fm2*dts*dts); - - sp[i][0] = g[0]; - sp[i][1] = g[1]; - sp[i][2] = g[2]; - - //Renormalization (may not be necessary) - msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; - scale = 1.0/sqrt(msq); - sp[i][0] *= scale; - sp[i][1] *= scale; - sp[i][2] *= scale; -} - -/* ---------------------------------------------------------------------- */ - -void FixNVESpin::final_integrate() -{ - double dtfm,msq,scale,fm2,fmsq,energy; - double cp[3],g[3]; - - double **x = atom->x; - double **v = atom->v; - double **f = atom->f; - double *rmass = atom->rmass; - double *mass = atom->mass; - int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; - int *type = atom->type; - int *mask = atom->mask; - - // update half v for all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (rmass) dtfm = dtf / rmass[i]; - else dtfm = dtf / mass[type[i]]; - v[i][0] += dtfm * f[i][0]; - v[i][1] += dtfm * f[i][1]; - v[i][2] += dtfm * f[i][2]; - } - } - -} diff --git a/src/fix_nve_spin.h b/src/fix_nve_spin.h deleted file mode 100644 index d621598a9d..0000000000 --- a/src/fix_nve_spin.h +++ /dev/null @@ -1,103 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef FIX_CLASS - -FixStyle(nve/spin,FixNVESpin) - -#else - -#ifndef LMP_FIX_NVE_SPIN_H -#define LMP_FIX_NVE_SPIN_H - -#include "fix_nve.h" - -namespace LAMMPS_NS { - -class FixNVESpin : public FixNVE { - - public: - FixNVESpin(class LAMMPS *, int, char **); - virtual ~FixNVESpin(); - void init(); - virtual void initial_integrate(int); - void AdvanceSingleSpin(int, double, double **, double **); - virtual void final_integrate(); - void ComputeSpinInteractions(); - void ComputeSpinInteractionsNeigh(int); - -//#define SECTORING -#if defined SECTORING - void sectoring(); - int coords2sector(double *); -#endif - - protected: - int extra; - double dts; - - int exch_flag, dmi_flag, me_flag; - int zeeman_flag, aniso_flag; - int tdamp_flag, temp_flag; - - class PairSpin *lockpairspin; - class FixForceSpin *lockforcespin; - class FixLangevinSpin *locklangevinspin; - - double *spi, *spj, *fmi, *fmj; //Temp var. for compute - double *xi; - -#if defined SECTORING - int nsectors; - int *sec; - int *seci; - double *rsec; -#endif - -//#define SECTOR_PRINT -#if defined SECTOR_PRINT - FILE* file_sect=NULL; -#endif -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Illegal ... command - -Self-explanatory. Check the input script syntax and compare to the -documentation for the command. You can use -echo screen as a -command-line option when running LAMMPS to see the offending line. - -E: Fix nve/sphere requires atom style sphere - -Self-explanatory. - -E: Fix nve/sphere update dipole requires atom attribute mu - -An atom style with this attribute is needed. - -E: Fix nve/sphere requires extended particles - -This fix can only be used for particles of a finite size. - -E: Fix nve/sphere dlm must be used with update dipole - -The DLM algorithm can only be used in conjunction with update dipole. - - -*/ diff --git a/src/pair_spin.cpp b/src/pair_spin.cpp deleted file mode 100755 index f2c9cb8d36..0000000000 --- a/src/pair_spin.cpp +++ /dev/null @@ -1,558 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#include -#include -#include "pair_spin.h" -#include "atom.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "comm.h" -#include "force.h" -#include "memory.h" -#include "math_const.h" -#include "error.h" -#include "update.h" -#include - -//Add. lib. for full neighb. list -#include "neigh_request.h" - -using namespace LAMMPS_NS; -using namespace MathConst; - -/* ---------------------------------------------------------------------- */ - -PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) -{ - single_enable = 0; - exch_flag = 0; - dmi_flag = 0; - me_flag = 0; - -} - -/* ---------------------------------------------------------------------- */ - -PairSpin::~PairSpin() -{ - if (allocated) { - memory->destroy(setflag); - - memory->destroy(cut_spin_exchange); - memory->destroy(J_1); - memory->destroy(J_2); - memory->destroy(J_2); - - memory->destroy(cut_spin_dmi); - memory->destroy(DM); - memory->destroy(v_dmx); - memory->destroy(v_dmy); - memory->destroy(v_dmz); - - memory->destroy(cut_spin_me); - memory->destroy(ME); - memory->destroy(v_mex); - memory->destroy(v_mey); - memory->destroy(v_mez); - - memory->destroy(spi); - memory->destroy(spj); - memory->destroy(fmi); - memory->destroy(fmj); - - memory->destroy(cutsq); - } -} - -/* ---------------------------------------------------------------------- */ - -void PairSpin::compute(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itype,jtype; - double evdwl,ecoul; - double xtmp,ytmp,ztmp; - double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; - double cut_ex_2,cut_dmi_2,cut_me_2; - double rsq,rd,delx,dely,delz; - int *ilist,*jlist,*numneigh,**firstneigh; - - evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; - - double **x = atom->x; - double **fm = atom->fm; - double *mumag = atom->mumag; - double **sp = atom->sp; - int *type = atom->type; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // Pair spin computations - // Loop over neighbors of my itoms - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - //Loop on Neighbors - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - fmi[0] = fmi[1] = fmi[2] = 0.0; - fmj[0] = fmj[1] = fmj[2] = 0.0; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance - itype = type[i]; - jtype = type[j]; - - //Exchange interaction - if (exch_flag) { - cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; - if (rsq <= cut_ex_2) { - compute_exchange(i,j,rsq,fmi,fmj,spi,spj); - } - } - //DM interaction - if (dmi_flag){ - cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; - if (rsq <= cut_dmi_2){ - compute_dmi(i,j,fmi,fmj,spi,spj); - } - } - //ME interaction - if (me_flag){ - cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; - if (rsq <= cut_me_2){ - compute_me(i,j,fmi,fmj,spi,spj); - } - } - - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - - if (newton_pair || j < nlocal) { - fm[j][0] += fmj[0]; - fm[j][1] += fmj[1]; - fm[j][2] += fmj[2]; - } - } - } - - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- */ -void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj, double *spi, double *spj) -{ - int *type = atom->type; - int itype, jtype; - double dmix,dmiy,dmiz; - double Jex, ra; - itype = type[i]; - jtype = type[j]; - - ra = rsq/J_3[itype][jtype]/J_3[itype][jtype]; - Jex = 4.0*J_1[itype][jtype]*ra; - Jex *= (1.0-J_2[itype][jtype]*ra); - Jex *= exp(-ra); - - fmi[0] += Jex*spj[0]; - fmi[1] += Jex*spj[1]; - fmi[2] += Jex*spj[2]; - - fmj[0] += Jex*spi[0]; - fmj[1] += Jex*spi[1]; - fmj[2] += Jex*spi[2]; - -} - -/* ---------------------------------------------------------------------- */ -void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj, double *spi, double *spj) -{ - int *type = atom->type; - int itype, jtype; - double dmix,dmiy,dmiz; - itype = type[i]; - jtype = type[j]; - - dmix = DM[itype][jtype]*v_dmx[itype][jtype]; - dmiy = DM[itype][jtype]*v_dmy[itype][jtype]; - dmiz = DM[itype][jtype]*v_dmz[itype][jtype]; - - fmi[0] += spj[1]*dmiz-spj[2]*dmiy; - fmi[1] += spj[2]*dmix-spj[0]*dmiz; - fmi[2] += spj[0]*dmiy-spj[1]*dmix; - - fmj[0] -= spi[1]*dmiz-spi[2]*dmiy; - fmj[1] -= spi[2]*dmix-spi[0]*dmiz; - fmj[2] -= spi[0]*dmiy-spi[1]*dmix; -} - -/* ---------------------------------------------------------------------- */ -void PairSpin::compute_me(int i, int j, double *fmi, double *fmj, double *spi, double *spj) -{ - int *type = atom->type; - int itype, jtype; - itype = type[i]; - jtype = type[j]; - double **sp = atom->sp; - double **x = atom->x; - double meix,meiy,meiz; - double rx, ry, rz, inorm; - - rx = x[j][0] - x[i][0]; - ry = x[j][1] - x[i][1]; - rz = x[j][2] - x[i][2]; - inorm = 1.0/sqrt(rx*rx+ry*ry+rz*rz); - rx *= inorm; - ry *= inorm; - rz *= inorm; - - meix = v_mey[itype][jtype]*rz - v_mez[itype][jtype]*ry; - meiy = v_mez[itype][jtype]*rx - v_mex[itype][jtype]*rz; - meiz = v_mex[itype][jtype]*ry - v_mey[itype][jtype]*rx; - - meix *= ME[itype][jtype]; - meiy *= ME[itype][jtype]; - meiz *= ME[itype][jtype]; - - fmi[0] += spj[1]*meiz - spj[2]*meiy; - fmi[1] += spj[2]*meix - spj[0]*meiz; - fmi[2] += spj[0]*meiy - spj[1]*meix; - - fmj[0] -= spi[1]*meiz - spi[2]*meiy; - fmj[1] -= spi[2]*meix - spi[0]*meiz; - fmj[2] -= spi[0]*meiy - spi[1]*meix; - -} - -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairSpin::allocate() -{ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - - memory->create(cut_spin_exchange,n+1,n+1,"pair:cut_spin_exchange"); - memory->create(J_1,n+1,n+1,"pair:J_1"); - memory->create(J_2,n+1,n+1,"pair:J_2"); - memory->create(J_3,n+1,n+1,"pair:J_3"); - - memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi"); - memory->create(DM,n+1,n+1,"pair:DM"); - memory->create(v_dmx,n+1,n+1,"pair:DM_vector_x"); - memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y"); - memory->create(v_dmz,n+1,n+1,"pair:DM_vector_z"); - - memory->create(cut_spin_me,n+1,n+1,"pair:cut_spin_me"); - memory->create(ME,n+1,n+1,"pair:ME"); - memory->create(v_mex,n+1,n+1,"pair:ME_vector_x"); - memory->create(v_mey,n+1,n+1,"pair:ME_vector_y"); - memory->create(v_mez,n+1,n+1,"pair:ME_vector_z"); - - memory->create(spi,3,"pair:spi"); - memory->create(spj,3,"pair:spj"); - memory->create(fmi,3,"pair:fmi"); - memory->create(fmj,3,"pair:fmj"); - - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairSpin::settings(int narg, char **arg) -{ - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); - - cut_spin_pair_global = force->numeric(FLERR,arg[0]); - - // reset cutoffs that have been explicitly set - - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - if (setflag[i][j]) { - cut_spin_exchange[i][j] = cut_spin_pair_global; - cut_spin_dmi[i][j] = cut_spin_pair_global; - cut_spin_me[i][j] = cut_spin_pair_global; - } - } - -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type spin pairs (only one for now) -------------------------------------------------------------------------- */ - -void PairSpin::coeff(int narg, char **arg) -{ - const double hbar = force->hplanck/MY_2PI; - - if (!allocated) allocate(); - - if (strcmp(arg[2],"exchange")==0){ - if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); - exch_flag = 1; - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double J1 = (force->numeric(FLERR,arg[4]))/hbar; - const double J2 = force->numeric(FLERR,arg[5]); - const double J3 = force->numeric(FLERR,arg[6]); - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_exchange[i][j] = rij; - J_1[i][j] = J1; - J_2[i][j] = J2; - J_3[i][j] = J3; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else if (strcmp(arg[2],"dmi")==0) { - if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - dmi_flag = 1; - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double dm = (force->numeric(FLERR,arg[4]))/hbar; - double dmx = force->numeric(FLERR,arg[5]); - double dmy = force->numeric(FLERR,arg[6]); - double dmz = force->numeric(FLERR,arg[7]); - - double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz); - dmx *= inorm; - dmy *= inorm; - dmz *= inorm; - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_dmi[i][j] = rij; - DM[i][j] = dm; - v_dmx[i][j] = dmx; - v_dmy[i][j] = dmy; - v_dmz[i][j] = dmz; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else if (strcmp(arg[2],"me")==0) { - if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - me_flag = 1; - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double me = (force->numeric(FLERR,arg[4]))/hbar; - double mex = force->numeric(FLERR,arg[5]); - double mey = force->numeric(FLERR,arg[6]); - double mez = force->numeric(FLERR,arg[7]); - - double inorm = 1.0/(mex*mex+mey*mey+mez*mez); - mex *= inorm; - mey *= inorm; - mez *= inorm; - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_me[i][j] = rij; - DM[i][j] = me; - v_mex[i][j] = mex; - v_mey[i][j] = mey; - v_mez[i][j] = mez; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else error->all(FLERR,"Incorrect args in pair_style command"); - - //Check if Jex [][] still works for Ferrimagnetic exchange -} - - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpin::init_style() -{ - if (!atom->sp_flag || !atom->mumag_flag) - error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); - - neighbor->request(this,instance_me); - -#define FULLNEI -#if defined FULLNEI - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; -#endif -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairSpin::init_one(int i, int j) -{ - - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - return cut_spin_pair_global; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairSpin::write_restart(FILE *fp) -{ - write_restart_settings(fp); - - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j],sizeof(int),1,fp); - if (setflag[i][j]) { - if (exch_flag){ - fwrite(&J_1[i][j],sizeof(double),1,fp); - fwrite(&J_2[i][j],sizeof(double),1,fp); - fwrite(&J_3[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); - } - if (dmi_flag) { - fwrite(&DM[i][j],sizeof(double),1,fp); - fwrite(&v_dmx[i][j],sizeof(double),1,fp); - fwrite(&v_dmy[i][j],sizeof(double),1,fp); - fwrite(&v_dmz[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_dmi[i][j],sizeof(double),1,fp); - } - if (me_flag) { - fwrite(&ME[i][j],sizeof(double),1,fp); - fwrite(&v_mex[i][j],sizeof(double),1,fp); - fwrite(&v_mey[i][j],sizeof(double),1,fp); - fwrite(&v_mez[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_me[i][j],sizeof(double),1,fp); - } - } - } -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairSpin::read_restart(FILE *fp) -{ - read_restart_settings(fp); - - allocate(); - - int i,j; - int me = comm->me; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) { - if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); - if (setflag[i][j]) { - if (me == 0) { - fread(&J_1[i][j],sizeof(double),1,fp); - fread(&J_2[i][j],sizeof(double),1,fp); - fread(&J_2[i][j],sizeof(double),1,fp); - fread(&cut_spin_exchange[i][j],sizeof(double),1,fp); - } - MPI_Bcast(&J_1[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&J_2[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&J_3[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world); - } - } -} - - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairSpin::write_restart_settings(FILE *fp) -{ - fwrite(&cut_spin_pair_global,sizeof(double),1,fp); - fwrite(&offset_flag,sizeof(int),1,fp); - fwrite(&mix_flag,sizeof(int),1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairSpin::read_restart_settings(FILE *fp) -{ - if (comm->me == 0) { - fread(&cut_spin_pair_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - } - MPI_Bcast(&cut_spin_pair_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); -} diff --git a/src/pair_spin.h b/src/pair_spin.h deleted file mode 100755 index 2c65c62264..0000000000 --- a/src/pair_spin.h +++ /dev/null @@ -1,96 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(pair/spin,PairSpin) - -#else - -#ifndef LMP_PAIR_SPIN_H -#define LMP_PAIR_SPIN_H - -#include "pair.h" - -namespace LAMMPS_NS { - -class PairSpin : public Pair { - public: - PairSpin(class LAMMPS *); - virtual ~PairSpin(); - virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - void init_style(); - double init_one(int, int); - - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - - void compute_exchange(int, int, double, double *, double *,double *, double *); - void compute_dmi(int, int, double *, double *, double *, double *); - void compute_me(int, int, double *, double *, double *, double *); - - //Test for seq. integ. - //protected: - int exch_flag,dmi_flag,me_flag; - double cut_spin_pair_global; - double cut_spin_dipolar_global; - - double **cut_spin_exchange; //cutting distance exchange - double **cut_spin_dmi; //cutting distance dmi - double **cut_spin_me; //cutting distance me - - //Test for seq. integ. - protected: - double **J_1, **J_2, **J_3; //exchange coeffs Jij - //J1 in eV, J2 adim and J3 in Ang - double **DM; - double **v_dmx, **v_dmy, **v_dmz;//DMI coeffs - //DM int. in eV, v direction - - double **ME; //ME in eV - double **v_mex, **v_mey, **v_mez;//ME direction - - double *spi, *spj; - double *fmi, *fmj; //Temp var. in compute - - void allocate(); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Incorrect args in pair_style command - -Self-explanatory. - -E: Spin simulations require metal unit style - -Self-explanatory. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -E: Pair spin requires atom attributes sp, mumag - -The atom style defined does not have these attributes. - -*/ From 7519dee502acaa01ca00aa0f7688362f4f2b4d54 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 19 Jul 2017 13:41:45 -0600 Subject: [PATCH 013/158] Changes 2 (modif/corrects parallel) --- src/SPIN/fix_nve_spin.cpp | 6 ------ 1 file changed, 6 deletions(-) diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 5e2a4e5af9..80f8cd16cd 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -192,9 +192,6 @@ void FixNVESpin::initial_integrate(int vflag) } #if defined SECTORING - - printf("Nsectors: %d, Nlocal: %d \n",nsectors,nlocal); - int nseci; // Seq. update spins for all particles if (extra == SPIN) { @@ -206,9 +203,6 @@ void FixNVESpin::initial_integrate(int vflag) xi[2] = x[i][2]; nseci = coords2sector(xi); if (j != nseci) continue; - - printf("sector number: %d, nseci: %d \n",j,nseci); - ComputeSpinInteractionsNeigh(i); AdvanceSingleSpin(i,0.5*dts,sp,fm); } From b88f7aac3207df5287fb4d5fa21092f42c7186e2 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 24 Jul 2017 15:13:42 -0600 Subject: [PATCH 014/158] Begining work on test for sectoring (works only if sectoring possible when mpi option is on) --- in.cobalt | 12 ++-- src/SPIN/fix_nve_spin.cpp | 145 ++++++++++++++++++++------------------ src/SPIN/fix_nve_spin.h | 14 ++-- 3 files changed, 86 insertions(+), 85 deletions(-) diff --git a/in.cobalt b/in.cobalt index acd9d12a78..3a76a19ccf 100644 --- a/in.cobalt +++ b/in.cobalt @@ -3,21 +3,23 @@ ################### clear -#setting units. default: lj(unitless). Others: metal(Ang, picosecs, eV, ...), real(Ang, femtosecs, Kcal/mol, ...), ... +#setting units to metal (Ang, picosecs, eV, ...): units metal -#setting dimension of the system (N=2 or 3) +#setting dimension of the system (N=2 or 3): dimension 3 #setting boundary conditions. (p for periodic, f for fixed, ...) boundary p p p #boundary f f f -#setting atom_style, defines what can of atoms to use in simulation (atomic, molecule, angle, dipole, ...) +#setting atom_style to spin: atom_style spin + #Define sort for paramagnetic simulations (if no pair interaction) #atom_modify sort 1000 4.0 +#why? atom_modify map array #newton off for pair spin in SEQNEI @@ -48,7 +50,7 @@ lattice sc 2.50 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 2.0 0.0 2.0 0.0 16.0 +region box block 0.0 8.0 0.0 8.0 0.0 16.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box @@ -101,7 +103,7 @@ fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all nve/spin +fix 3 all nve/spin mpi #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 80f8cd16cd..1107a3e7dd 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -53,13 +53,18 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : time_integrate = 1; extra = NONE; + mpi_flag = NONE; int iarg = 2; if (strcmp(arg[iarg],"nve/spin") == 0) { - if (iarg+1 > narg) error->all(FLERR,"Illegal fix nve/spin command"); - extra = SPIN; - } - + extra = SPIN; + if (strcmp(arg[iarg+1],"serial") == 0){ + mpi_flag = 0; + } else if (strcmp(arg[iarg+1],"mpi") == 0) { + mpi_flag = 1; + } else error->all(FLERR,"Illegal fix nve/spin command"); + } else error->all(FLERR,"Illegal fix nve/spin command"); + // error checks if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix nve/spin requires spin attribute mumag"); @@ -78,11 +83,11 @@ FixNVESpin::~FixNVESpin(){ //delete lockpairspin; //delete lockforcespin; memory->destroy(xi); -#if defined SECTORING + memory->destroy(sec); memory->destroy(rsec); memory->destroy(seci); -#endif + #if defined SECTOR_PRINT fclose(file_sect); #endif @@ -100,11 +105,10 @@ void FixNVESpin::init() dts = update->dt; memory->create(xi,3,"nves:xi"); -#if defined SECTORING memory->create(sec,3,"nves:sec"); memory->create(rsec,3,"nves:rsec"); memory->create(seci,3,"nves:seci"); -#endif + memory->create(spi,3,"nves:spi"); memory->create(spj,3,"nves:spj"); memory->create(fmi,3,"nves:fmi"); @@ -131,10 +135,9 @@ void FixNVESpin::init() tdamp_flag = locklangevinspin->tdamp_flag; temp_flag = locklangevinspin->temp_flag; - -#if defined SECTORING - sectoring(); -#endif + if (mpi_flag == 1) { + sectoring(); + } #if defined SECTOR_PRINT file_sect=fopen("sectoring.lammpstrj", "w"); @@ -191,50 +194,47 @@ void FixNVESpin::initial_integrate(int vflag) } } -#if defined SECTORING - int nseci; - // Seq. update spins for all particles + if (extra == SPIN) { - for (int j = 0; j < nsectors; j++) { - comm->forward_comm(); - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeSpinInteractionsNeigh(i); + if (mpi_flag == 1) { + int nseci; + // mpi seq. update spins for all particles + for (int j = 0; j < nsectors; j++) { + comm->forward_comm(); + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } + for (int j = nsectors-1; j >= 0; j--) { + comm->forward_comm(); + for (int i = nlocal-1; i >= 0; i--) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } + } else if (mpi_flag == 0) { + // serial seq. update spins for all particles + for (int i = 0; i < nlocal; i++){ + ComputeInteractionsSpin(i); AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - } - for (int j = nsectors-1; j >= 0; j--) { - comm->forward_comm(); - for (int i = nlocal-1; i >= 0; i--) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeSpinInteractionsNeigh(i); + } + for (int i = nlocal-1; i >= 0; i--){ + ComputeInteractionsSpin(i); AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - } + } + } else error->all(FLERR,"Illegal fix nve/spin command"); } - -#else - // Seq. update spins for all particles - if (extra == SPIN) { - for (int i = 0; i < nlocal; i++){ - ComputeSpinInteractionsNeigh(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - - for (int i = nlocal-1; i >= 0; i--){ - ComputeSpinInteractionsNeigh(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - } -#endif // update x for all particles for (int i = 0; i < nlocal; i++) { @@ -242,7 +242,7 @@ void FixNVESpin::initial_integrate(int vflag) x[i][0] += 0.5 * dtv * v[i][0]; x[i][1] += 0.5 * dtv * v[i][1]; x[i][2] += 0.5 * dtv * v[i][2]; - } + } } @@ -266,11 +266,11 @@ void FixNVESpin::initial_integrate(int vflag) } /* ---------------------------------------------------------------------- */ -void FixNVESpin::ComputeSpinInteractionsNeigh(int ii) +void FixNVESpin::ComputeInteractionsSpin(int ii) { const int nlocal = atom->nlocal; - //Force compute quantities + // force compute quantities int i,j,jj,inum,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; double **x = atom->x; @@ -293,14 +293,14 @@ void FixNVESpin::ComputeSpinInteractionsNeigh(int ii) int vflag = 0; int pair_compute_flag = 1; -#if !defined(SECTORING) - comm->forward_comm(); -#endif + if (mpi_flag == 0) { + comm->forward_comm(); + } - ///////Force computation for spin i///////////// + // force computation for spin i i = ilist[ii]; - //Clear atom i + // clear atom i fm[i][0] = fm[i][1] = fm[i][2] = 0.0; spi[0] = sp[i][0]; @@ -315,7 +315,7 @@ void FixNVESpin::ComputeSpinInteractionsNeigh(int ii) jlist = firstneigh[i]; jnum = numneigh[i]; - //Pair interaction + // pair interaction for (int jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; @@ -352,7 +352,7 @@ void FixNVESpin::ComputeSpinInteractionsNeigh(int ii) } } - //post force + // post force if (zeeman_flag) { lockforcespin->compute_zeeman(i,fmi); } @@ -372,14 +372,13 @@ void FixNVESpin::ComputeSpinInteractionsNeigh(int ii) locklangevinspin->add_temperature(fmi); } - //Replace the force by its new value + // replace the force by its new value fm[i][0] = fmi[0]; fm[i][1] = fmi[1]; fm[i][2] = fmi[2]; } -#if defined SECTORING /* ---------------------------------------------------------------------- */ void FixNVESpin::sectoring() { @@ -410,6 +409,9 @@ void FixNVESpin::sectoring() nsectors = sec[0]*sec[1]*sec[2]; + if (mpi_flag == 1 && nsectors != 8) + error->all(FLERR,"System too small for sectoring operation"); + rsec[0] = rsx; rsec[1] = rsy; rsec[2] = rsz; @@ -417,6 +419,7 @@ void FixNVESpin::sectoring() if (sec[1] == 2) rsec[1] = rsy/2.0; if (sec[2] == 2) rsec[2] = rsz/2.0; + /* if (2.0 * rv >= rsx && sec[0] >= 2) error->all(FLERR,"Illegal number of sectors"); @@ -425,6 +428,7 @@ void FixNVESpin::sectoring() if (2.0 * rv >= rsz && sec[2] >= 2) error->all(FLERR,"Illegal number of sectors"); +*/ } @@ -442,10 +446,11 @@ int FixNVESpin::coords2sector(double *xi) double riy = (xi[1] - sublo[1])/rsec[1]; double riz = (xi[2] - sublo[2])/rsec[2]; - seci[0] = (int)rix; - seci[1] = (int)riy; - seci[2] = (int)riz; + seci[0] = static_cast(rix); + seci[1] = static_cast(riy); + seci[2] = static_cast(riz); + /* if (nsectors == 1) { nseci = 0; } else if (nsectors == 2) { @@ -461,11 +466,12 @@ int FixNVESpin::coords2sector(double *xi) } else if (nsectors == 8) { nseci = (seci[0] + 2*seci[1] + 4*seci[2]); } + */ + nseci = (seci[0] + 2*seci[1] + 4*seci[2]); return nseci; } -#endif /* ---------------------------------------------------------------------- */ @@ -500,7 +506,7 @@ void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) sp[i][1] = g[1]; sp[i][2] = g[2]; - //Renormalization (may not be necessary) + // renormalization (may not be necessary) msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; scale = 1.0/sqrt(msq); sp[i][0] *= scale; @@ -535,5 +541,4 @@ void FixNVESpin::final_integrate() v[i][2] += dtfm * f[i][2]; } } - } diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index d77ea4e37a..38a61bf428 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -34,16 +34,13 @@ class FixNVESpin : public FixNVE { void AdvanceSingleSpin(int, double, double **, double **); virtual void final_integrate(); void ComputeSpinInteractions(); - void ComputeSpinInteractionsNeigh(int); + void ComputeInteractionsSpin(int); -#define SECTORING -#if defined SECTORING void sectoring(); int coords2sector(double *); -#endif protected: - int extra; + int extra, mpi_flag; double dts; int exch_flag, dmi_flag, me_flag; @@ -54,15 +51,12 @@ class FixNVESpin : public FixNVE { class FixForceSpin *lockforcespin; class FixLangevinSpin *locklangevinspin; - double *spi, *spj, *fmi, *fmj; //Temp var. for compute + double *spi, *spj, *fmi, *fmj; //Temp var. double *xi; -#if defined SECTORING int nsectors; - int *sec; - int *seci; + int *sec, *seci; double *rsec; -#endif //#define SECTOR_PRINT #if defined SECTOR_PRINT From 98a22c2b55677a011d7e6b2239ba3421e3d42e3b Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 15 Aug 2017 09:53:24 -0600 Subject: [PATCH 015/158] Simple test in fix_nve_spin --- in.cobalt | 21 +++++++++------------ src/SPIN/fix_nve_spin.cpp | 2 +- vmd_nano.vmd | 2 +- 3 files changed, 11 insertions(+), 14 deletions(-) diff --git a/in.cobalt b/in.cobalt index 3a76a19ccf..3780d9b0dc 100644 --- a/in.cobalt +++ b/in.cobalt @@ -30,8 +30,8 @@ atom_modify map array ########################### #Lattice constant of fcc Cobalt -#lattice fcc 3.54 -lattice sc 2.50 +lattice fcc 3.54 +#lattice sc 2.50 #Test Kagome #variable a equal sqrt(3.0)/8.0 @@ -50,7 +50,7 @@ lattice sc 2.50 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 8.0 0.0 8.0 0.0 16.0 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box @@ -91,7 +91,7 @@ neigh_modify every 1 check no delay 0 #Magnetic field fix #Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 +fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 #fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 @@ -99,8 +99,8 @@ fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 -#fix 2 all langevin/spin 1.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.0 0.0 21 +fix 2 all langevin/spin 1.0 0.1 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix fix 3 all nve/spin mpi @@ -110,10 +110,7 @@ fix 3 all nve/spin mpi compute mag all compute/spin fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g -#Defining a computation that will be performed on a group of atoms. -#Entries: ID(user assigned), group-ID(group of atoms to peform the sim on), style(temp, pe, ...), args - -#Setting the timestep for the simulation +#Setting the timestep for the simulation (in ps) timestep 0.0001 ################## @@ -121,9 +118,9 @@ timestep 0.0001 ################## #Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 50 dump_spin_T100.lammpstrj type x y z spx spy spz +dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 10 +run 20 #run 1 diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 1107a3e7dd..32d6127591 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -48,7 +48,7 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : FixNVE(lmp, narg, arg) { - if (narg < 3) error->all(FLERR,"Illegal fix nve/spin command"); + if (narg != 4) error->all(FLERR,"Illegal fix nve/spin command"); time_integrate = 1; diff --git a/vmd_nano.vmd b/vmd_nano.vmd index a8d7db503c..6b4684840f 100644 --- a/vmd_nano.vmd +++ b/vmd_nano.vmd @@ -70,7 +70,7 @@ proc enable_trace {} { trace variable vmd_frame([molinfo top]) w vmd_draw_spin } -set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin_BFO.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] scale by 0.5 animate style Loop enable_trace From 023b018ed282e07b239ad55d6c6781b50ce5368b Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 16 Aug 2017 09:31:24 -0600 Subject: [PATCH 016/158] First version of the tutorial for spin simulations --- doc/src/tutorials.txt | 1 + src/SPIN/fix_nve_spin.cpp | 19 +------------------ 2 files changed, 2 insertions(+), 18 deletions(-) diff --git a/doc/src/tutorials.txt b/doc/src/tutorials.txt index 338439ac8e..97e7883841 100644 --- a/doc/src/tutorials.txt +++ b/doc/src/tutorials.txt @@ -9,6 +9,7 @@ Tutorials :h1 tutorial_github tutorial_pylammps tutorial_bash_on_windows + tutorial_spin body manifolds diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 32d6127591..6b9d1a5b18 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -450,23 +450,6 @@ int FixNVESpin::coords2sector(double *xi) seci[1] = static_cast(riy); seci[2] = static_cast(riz); - /* - if (nsectors == 1) { - nseci = 0; - } else if (nsectors == 2) { - nseci = seci[0] + seci[1] + seci[2]; - } else if (nsectors == 4) { - if (sec[1]*sec[2] == 4) { //plane normal to x - nseci = (seci[1] + 2*seci[2]); - } else if (sec[0]*sec[2] == 4) { //plane normal to y - nseci = (seci[0] + 2*seci[2]); - } else if (sec[0]*sec[1] == 4) { //plane normal to z - nseci = (seci[0] + 2*seci[1]); - } - } else if (nsectors == 8) { - nseci = (seci[0] + 2*seci[1] + 4*seci[2]); - } - */ nseci = (seci[0] + 2*seci[1] + 4*seci[2]); return nseci; @@ -539,6 +522,6 @@ void FixNVESpin::final_integrate() v[i][0] += dtfm * f[i][0]; v[i][1] += dtfm * f[i][1]; v[i][2] += dtfm * f[i][2]; - } + } } } From 45ea7b3cc709c6e44543eb160c12c514f8a97589 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 16 Aug 2017 09:32:35 -0600 Subject: [PATCH 017/158] First version of the spin tutorial (2) Examples (example/SPIN), for BFO and Co --- doc/src/tutorial_spin.txt | 255 ++++++++++++++++++++++++++++++++++++ examples/SPIN/in.BFO | 109 +++++++++++++++ examples/SPIN/in.cobalt_SD | 126 ++++++++++++++++++ examples/SPIN/in.cobalt_dev | 126 ++++++++++++++++++ examples/SPIN/vmd_nano.vmd | 79 +++++++++++ 5 files changed, 695 insertions(+) create mode 100644 doc/src/tutorial_spin.txt create mode 100644 examples/SPIN/in.BFO create mode 100644 examples/SPIN/in.cobalt_SD create mode 100644 examples/SPIN/in.cobalt_dev create mode 100644 examples/SPIN/vmd_nano.vmd diff --git a/doc/src/tutorial_spin.txt b/doc/src/tutorial_spin.txt new file mode 100644 index 0000000000..d81e82d448 --- /dev/null +++ b/doc/src/tutorial_spin.txt @@ -0,0 +1,255 @@ + + + +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +Tutorial for the SPIN package in LAMMPS :h3 + +This tutorial explains how to use the spin dynamics in LAMMPS, +and to perform spin and spin--lattice simulations using the +SPIN package. As an illustration, input files are documented. +First of all, LAMMPS has to be compiled with the SPIN package +activated. Then, the data file and input scripts have to be +modified to include the magnetic spins and to handle them. + +:line + +[Overview of the spin and spin--lattice dynamics] + +At the atomic scale, magnetic materials can be seen as ensemble of +atoms, each one of them carying a magnetic moment, refered to as its +atomic spin. In ref "Antropov"_#Antropov, a formalism allowing to +simulate approximate classical spins, and to couple them to lattice +vibrations was introduced. Each of these spins is simulated via a +classical vector, associated to each magnetic atom, and whose +trajectory is defined by an equation of motion. +Lattice vibrations are simulated by the usual equations of MD. +A mechanical potential (EAM, Finnis-Siclair, or Dudarev-Derlet) ensure +the cohesion of the particles. The coupling between the magnetic and +lattice degrees of freedom is performed via the inter-atomic dependence +of the magnetic interactions. +:ole + + +:line + +[Preparation of the data file] + +For the mechanical potentials, the data file is similar to a standard LAMMPS +data file for {atom_style full}. The DPs and the {harmonic bonds} connecting +them to their DC should appear in the data file as normal atoms and bonds. + +For the magnetic interactions, no data file is necessary, every interaction +input will be define in the input file. :pre + + +:line + +[Basic input file] + +Up to know, spin simulations only accept the metal units. + +The atom style should be set to {spin}, so that you +can define atomic spin vectors. + + +The set group command defines the Lande factor (the norm) of +the magnetic vectors in a given group, and their initial +oriantation. The command is: + +set group A B C D E F :pre + +with A, B, C, D, E, and F the following input parameters: +A is set to all, or to the number of a specific and pre-defined +group of atoms, +B is set to {spin} or {spin/random}, depending on if the spins of +the group have to be initialized in a particulat direction, or randomly. + +If B is defined as {spin}, the C is the Lande factor for the spins of +the group, and [D,E,F] is the vector giving the direction for the +initialization. + +If B is defined as {spin/random}, C is a number giving the seed for the random +difinition of the directions, and D is the Lande factor of the spins +in this group. E and F are not defined. + +Examples: +set group all spin 1.72 1.0 0.0 0.0 +set group all spin/random 11 1.72 + +setting the initial direction of all spins, with a Lande factor of 1.72, +and either in the x direction, or randomly. :l + + +The pair style has to be set to {pair/spin}. The command is + +pair_style pair/spin A + +with A a global radius cutoff. + +The different pair interactions and their associated coefficients can then be +defined via the pair coeff command. + +pair_coeff A B C D E F G H + +where A and B are setting the pair concerned by this pair coeff command. +For example, A=1 and B=2 to set the pair coefficients between spins of +type 1 and spins of type 2. Use {*} for setting a pair coeffcient between +all pairs of spins. + +C defines the type of the interaction. It can be set to {exchange} for an +exchange interaction, {dmi} for a Dzyaloshinskii-Moriya (DM) interaction, or to +{me} for a magneto-electric (ME) interaction. + +If C is set to {exchange}, D is the radius cutoff (in Angtrom) associated +to the exchange interaction, and E, F and G are the three parameters of the +Bethe--Slater function (E in eV, F without dimension, and G in Angtrom). +H is not defined. + +If C is set to {dmi}, D is the radius cutoff (in Angtrom) associated to the DM +interaction, E is the intensity of the interaction in eV (which is also the +norm of the DM vector), and [F, G, H] are giving the direction of the DM +vector. + +If C is set to {me}, D is the radius cutoff (in Angtrom) associated to the ME +interaction, E is the intensity of the interaction in eV (which corresponds to +the intensity of the electric polarization), and [F, G, H] are giving the +direction of the polarization vector. + +Examples: +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 + +are setting an exchange interaction between every type of spins, with a radius +cutoff of 4.0 Angtrom, and E=0.0446928 eV, F=0.003496, and G=1.4885 Angtrom as +coefficient for the associated Bethe--Slater function, and a DM interaction +with a radius cutoff of 2.6 Angtrom, an intensity of 0.001 eV and a DM vector +in the direction [0.0 0.0 1.0]. :l + + +A fix has to be set to {force/spin} to define local magnetic forces, like the Zeeman +interaction or an anisotropic interaction. The command is: + +fix A B C D E F G H + +with A the label of the associated fix, B defining to which group of spins the +force is applied to, C defined as {force/spin} for magnetic local fixes, and +D defining the type of this fix. D can be equal to {zeeman} for a Zeeman interaction, +or to {anisotropy} for an anisotropic interaction. + +If D is set to {zeeman}, then E gives the intensity of the applied magnetic field (in +Tesla), and [F, G, H] the direction of this field. + +If is set to {anisotropy}, hen E gives the intensity of the anisotropic field (in eV), +and [F, G, H] the direction of this anisotropy. + +Examples: +fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 +fix 2 all force/spin anisotropy 0.001 0.0 1.0 0.0 + +are setting two fixes, the first one, labelled 1, is applied to all spins and defines +a Zeeman interaction corresponding to a field of 1 Tesla in the z direction, whereas +the second fix, labelled 2, is also applied to all spins, and defines a uniaxial +anisotropy of intensity 0.001 eV, in the direction y. :l + + +To simulate the temperature effects, a fix has to be set to {langevin/spin}. The command +is + +fix A B C D E F G + +where A is the label of the associated fix, B defines to which spins the fix is applied, +and C is set equal to {langevin/spin}. Then, D defines the temperature of the random bath +(in K), E is the transverse magnetic damping (no dimension), F is a longitudinal magnetic +damping, and G the seed for the random variables. + +Note: the transverse damping is not implemented into LAMMPS yet. It is necessary for +micromagnetic simulations only. + +Examples: +fix 2 all langevin/spin 300.0 0.01 0.0 21 + +is setting a fix labelled as 2, which is connecting all spins to a random bath. The temperature +of this bath is set to 300 K, and the value of the transverse Gilbert damping is set to 0.01. +The seed is set to 21. + + +For LAMMPS to understand that the motion of spins has to be taken into account, one has to set +a fix to {nve/spin}. The command is: + +fix A B C D + +with A the label of this fix, B defining to which group of atoms this fix is applied to, C has +to be set to {nve/spin}, and D can be set to {serial} for a serial calculation, with one +processor only, or to {mpi} for a parallel calculation, with N processors. + +Example: +fix 3 all nve/spin mpi + +is setting a fix labelled 3, and applies it to all the particles. The calculation is running in +parallel as the option {mpi} is defined. + + +Two main outputs of the computed magnetic quntities can be performed. + +The first one is via a compute and a fix options. The compute command is defined as: + +compute A B C + +with A the label of this compute, B to which group of particles it is applied to, and finally, +the option {compute/spin} has to be set. +This compute is associated to a fix to define the output frequency and format. A typical command is: + +fix A B C D E F G H + +where A is the label of the fix, B the group of particles it is applied to, C defines the type of the +output fix, for example we chose to use {ave/time}, which can output every N timesteps, and perform +a time average over those steps. D, E, and F are the usual command of {ave/time}. G stands for the +magnetic quantities that are computed by {compute/spin}. Those quantities are: + +c_mag[1] Physical time (in ps) +c_mag[2] Magnetization along x (adim) +c_mag[3] Magnetization along y (adim) +c_mag[4] Magnetization along z (adim) +c_mag[5] Magnetization Norm (adim) +c_mag[6] Magnetic energy (in eV) +c_mag[7] Spin temperature (in K) + +And H stands for the output format, and is defined as in other . + +Example: +compute 1 all compute/spin +fix 3 all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] +file mag_output.dat format %20.16g + +is defining a compute of the magnetic quantities applied to all spins. The fix then outputs +every magnetic quantities every 10 time steps without performing any time average. These +quantities are stored in a file called mag_output.dat, with a special format (defined by %20.16g) + + +It is also possible to output the evolution of the spin configuration. This can be done with +the dump command. The only difference with a regular dump command is that the velocities +vi are replaced by the spin components spi. + +Example: +dump 1 all custom 100 dump_spin.lammpstrj type x y z spx spy spz + +is dumping every 100 timesteps the spin configuration in a file called dump_spin.lammpstrj. + + +:line + +:link(Antropov) +[(Antropov)] Antropov, Katsnelson, Harmon, Van Schilfgaarde, and Kusnezov, Phys Rev B, 54(2), 1019 (1996) + + diff --git a/examples/SPIN/in.BFO b/examples/SPIN/in.BFO new file mode 100644 index 0000000000..aee3454765 --- /dev/null +++ b/examples/SPIN/in.BFO @@ -0,0 +1,109 @@ +################### +#######Init######## +################### + +clear +#setting units to metal (Ang, picosecs, eV, ...): +units metal + +#setting dimension of the system (N=2 or 3): +dimension 3 + +#setting boundary conditions. (p for periodic, f for fixed, ...) +boundary p p f + +#setting atom_style to spin: +atom_style spin + +#Define sort for paramagnetic simulations (if no pair interaction) +#atom_modify sort 1000 4.0 + +#why? +atom_modify map array + +#newton off for pair spin in SEQNEI +#newton off off + +########################### +#######Create atoms######## +########################### + +#Lattice constant of sc Iron atoms of BFO +lattice sc 3.96 + +#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen +#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) +region box block 0.0 17.0 0.0 17.0 0.0 5.0 + +#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. +create_box 1 box + +#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... +#Entries: atom type, +create_atoms 1 box + +#Replicating NxNxN the entire set of atoms +#replicate 1 1 1 + + +####################### +#######Settings######## +####################### + +#Setting one or more properties of one or more atoms. +#Setting mass +mass 1 1.0 +#set group all mass 1.0 +#Setting spins orientation and moment +set group all spin/random 11 2.50 +#set group all spin 2.50 1.0 0.0 0.0 + +#Magnetic exchange interaction coefficient for bulk fcc Cobalt +pair_style pair/spin 5.7 +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +pair_coeff * * exchange 5.7 -0.01575 0.0 1.965 +#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) +#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 +#pair_coeff * * me 4.0 0.000109 1.0 1.0 1.0 +#Mex10 +pair_coeff * * me 4.0 0.00109 1.0 1.0 1.0 + +#Define a skin distance, update neigh list every +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 0.0 bin +neigh_modify every 1 check no delay 0 + +#Magnetic field fix +#Type | Intensity (T or eV) | Direction +#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 +fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0 + +#Fix Langevin spins (merging damping and temperature) +#Temp | Alpha_trans | Alpha_long | Seed +#fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 0.0 0.1 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all nve/spin mpi + +#compute real time, total magnetization, magnetic energy, and spin temperature +#Iteration | Time | Mx | My | Mz | |M| | Em | Tm +compute mag all compute/spin +fix outmag all ave/time 1 1 500 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_BFO.dat format %20.16g + +#Setting the timestep for the simulation (in ps) +timestep 0.0001 + +################## +#######run######## +################## + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 5000 dump_spin_BFO.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +run 30000 +#run 1 + diff --git a/examples/SPIN/in.cobalt_SD b/examples/SPIN/in.cobalt_SD new file mode 100644 index 0000000000..c51c35ff73 --- /dev/null +++ b/examples/SPIN/in.cobalt_SD @@ -0,0 +1,126 @@ +################### +#######Init######## +################### + +clear +#setting units to metal (Ang, picosecs, eV, ...): +units metal + +#setting dimension of the system (N=2 or 3): +dimension 3 + +#setting boundary conditions. (p for periodic, f for fixed, ...) +boundary p p p +#boundary f f f + +#setting atom_style to spin: +atom_style spin + +#Define sort for paramagnetic simulations (if no pair interaction) +#atom_modify sort 1000 4.0 + +#why? +atom_modify map array + +#newton off for pair spin in SEQNEI +#newton off off + +########################### +#######Create atoms######## +########################### + +#Lattice constant of fcc Cobalt +lattice fcc 3.54 +#lattice sc 2.50 + +#Test Kagome +#variable a equal sqrt(3.0)/8.0 +#variable b equal 3.0*sqrt(3.0)/8.0 +#variable c equal sqrt(3.0)/4.0 + +#lattice custom 2.5 a1 1.0 0.0 0.0 & +# a2 0.0 1.0 0.0 & +# a3 0.0 0.0 1.0 & +# basis 0.0 $a 0.0 & +# basis 0.25 $a 0.0 & +# basis 0.375 0.0 0.0 & +# basis 0.25 $b 0.0 & +# basis 0.5 $b 0.0 & +# basis 0.625 $c 0.0 + +#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen +#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) +region box block 0.0 5.0 0.0 5.0 0.0 5.0 + +#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. +create_box 1 box + +#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... +#Entries: atom type, +create_atoms 1 box + +#Replicating NxNxN the entire set of atoms +#replicate 1 1 1 + + +####################### +#######Settings######## +####################### + +#Setting one or more properties of one or more atoms. +#Setting mass +mass 1 1.0 +#set group all mass 1.0 +#Setting spins orientation and moment +#set group all spin/random 11 1.72 +set group all spin 1.72 1.0 0.0 0.0 + +#Magnetic exchange interaction coefficient for bulk fcc Cobalt +pair_style pair/spin 4.0 +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) +#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 +#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 + +#Define a skin distance, update neigh list every +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 0.0 bin +neigh_modify every 1 check no delay 0 + +#Magnetic field fix +#Type | Intensity (T or eV) | Direction +fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 + +#Fix Langevin spins (merging damping and temperature) +#Temp | Alpha_trans | Alpha_long | Seed +#fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 1.0 0.1 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all nve/spin mpi + +#compute real time, total magnetization, magnetic energy, and spin temperature +#Iteration | Time | Mx | My | Mz | |M| | Em | Tm +compute mag all compute/spin +fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g + +#Setting the timestep for the simulation (in ps) +timestep 0.0001 + +################## +#######run######## +################## + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +run 2000 +#run 1 + diff --git a/examples/SPIN/in.cobalt_dev b/examples/SPIN/in.cobalt_dev new file mode 100644 index 0000000000..c51c35ff73 --- /dev/null +++ b/examples/SPIN/in.cobalt_dev @@ -0,0 +1,126 @@ +################### +#######Init######## +################### + +clear +#setting units to metal (Ang, picosecs, eV, ...): +units metal + +#setting dimension of the system (N=2 or 3): +dimension 3 + +#setting boundary conditions. (p for periodic, f for fixed, ...) +boundary p p p +#boundary f f f + +#setting atom_style to spin: +atom_style spin + +#Define sort for paramagnetic simulations (if no pair interaction) +#atom_modify sort 1000 4.0 + +#why? +atom_modify map array + +#newton off for pair spin in SEQNEI +#newton off off + +########################### +#######Create atoms######## +########################### + +#Lattice constant of fcc Cobalt +lattice fcc 3.54 +#lattice sc 2.50 + +#Test Kagome +#variable a equal sqrt(3.0)/8.0 +#variable b equal 3.0*sqrt(3.0)/8.0 +#variable c equal sqrt(3.0)/4.0 + +#lattice custom 2.5 a1 1.0 0.0 0.0 & +# a2 0.0 1.0 0.0 & +# a3 0.0 0.0 1.0 & +# basis 0.0 $a 0.0 & +# basis 0.25 $a 0.0 & +# basis 0.375 0.0 0.0 & +# basis 0.25 $b 0.0 & +# basis 0.5 $b 0.0 & +# basis 0.625 $c 0.0 + +#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen +#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) +region box block 0.0 5.0 0.0 5.0 0.0 5.0 + +#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. +create_box 1 box + +#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... +#Entries: atom type, +create_atoms 1 box + +#Replicating NxNxN the entire set of atoms +#replicate 1 1 1 + + +####################### +#######Settings######## +####################### + +#Setting one or more properties of one or more atoms. +#Setting mass +mass 1 1.0 +#set group all mass 1.0 +#Setting spins orientation and moment +#set group all spin/random 11 1.72 +set group all spin 1.72 1.0 0.0 0.0 + +#Magnetic exchange interaction coefficient for bulk fcc Cobalt +pair_style pair/spin 4.0 +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) +#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 +#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 + +#Define a skin distance, update neigh list every +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 0.0 bin +neigh_modify every 1 check no delay 0 + +#Magnetic field fix +#Type | Intensity (T or eV) | Direction +fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 + +#Fix Langevin spins (merging damping and temperature) +#Temp | Alpha_trans | Alpha_long | Seed +#fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 1.0 0.1 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all nve/spin mpi + +#compute real time, total magnetization, magnetic energy, and spin temperature +#Iteration | Time | Mx | My | Mz | |M| | Em | Tm +compute mag all compute/spin +fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g + +#Setting the timestep for the simulation (in ps) +timestep 0.0001 + +################## +#######run######## +################## + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +run 2000 +#run 1 + diff --git a/examples/SPIN/vmd_nano.vmd b/examples/SPIN/vmd_nano.vmd new file mode 100644 index 0000000000..6c3238e8d6 --- /dev/null +++ b/examples/SPIN/vmd_nano.vmd @@ -0,0 +1,79 @@ +proc vmd_draw_arrow {mol start end} { + set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] + graphics $mol cylinder $start $middle radius 0.05 + graphics $mol cone $middle $end radius 0.01 color 3 +} + +proc vmd_draw_vector {args} { + set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} + # defaults + set scale 3.0 + set res 5 + set radius 0.1 + set filled yes + + if {[llength $args] < 3} { + error "wrong # args: should be $usage" + } + set mol [lindex $args 0] + set center [lindex $args 1] + set vector [lindex $args 2] + if {[llength $center] != 3 || [llength $vector] != 3} { + error "wrong type of args: should be $usage" + } + + foreach {flag value} [lrange $args 3 end] { + switch -glob $flag { + scale {set scale $value} + res* {set res $value} + rad* {set radius $value} + fill* {set filled $value} + default {error "unknown option '$flag': should be $usage" } + } + } + + set vechalf [vecscale [expr $scale * 0.5] $vector] + return [list \ + [graphics $mol color yellow]\ + [graphics $mol cylinder [vecsub $center $vechalf]\ + [vecadd $center [vecscale 0.7 $vechalf]] \ + radius $radius resolution $res filled $filled] \ + [graphics $mol color orange]\ + [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ + [vecadd $center $vechalf] radius [expr $radius * 2.5] \ + resolution $res]] +} + +proc vmd_draw_spin {args} { + global molid + graphics $molid delete all + set frame [molinfo $molid get frame] + set natoms [molinfo $molid get numatoms] + for {set i 0} {$i < $natoms} {incr i} { + set sel [atomselect top "index $i"] +# set sel [atomselect top "index 1200"] + set coords [lindex [$sel get {x y z}] $molid] + set velocities [lindex [$sel get {vx vy vz}] $molid] + draw vector $coords $velocities + set uvx [lindex [$sel get {vx}] $molid] + set uvy [lindex [$sel get {vy}] $molid] + set uvz [lindex [$sel get {vz}] $molid] + $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] + $sel set user $uvy + #draw vector $coords {0.0 uvy 0.0} + } + #pbc box -color 3 +} + +proc enable_trace {} { + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin + } + +set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin_T100.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +scale by 0.5 +animate style Loop +enable_trace + + + From f5ff30df83a8c64048a56633f79a4b3408d239e9 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 23 Aug 2017 11:22:31 -0600 Subject: [PATCH 018/158] Changes for coupling magnetomech: - hybrid_overlay friend with fix_nve_spin - modif of the allocation of pair classes in fix_nve_spin - modif input file for hybrid/overlay eam - spin/pair - new file for cobalt eam potentials --- Co_PurjaPun_2012.eam.alloy | 6006 ++++++++++++++++++++++++++++++++++++ examples/SPIN/in.kagome | 126 + in.co_magnetomech | 111 + in.cobalt | 19 - src/SPIN/fix_nve_spin.cpp | 61 +- src/SPIN/fix_nve_spin.h | 1 + src/SPIN/pair_spin.cpp | 7 +- src/pair_hybrid.h | 1 + vmd_nano.vmd | 2 +- 9 files changed, 6296 insertions(+), 38 deletions(-) create mode 100644 Co_PurjaPun_2012.eam.alloy create mode 100644 examples/SPIN/in.kagome create mode 100644 in.co_magnetomech diff --git a/Co_PurjaPun_2012.eam.alloy b/Co_PurjaPun_2012.eam.alloy new file mode 100644 index 0000000000..3af058baf7 --- /dev/null +++ b/Co_PurjaPun_2012.eam.alloy @@ -0,0 +1,6006 @@ +Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) +Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. +Created on Wed Sep 26 17:29:54 2012 +1 Co +10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 +27 5.893320000000000e+01 2.507000000000000e+00 hcp + -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 + -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 + -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 + -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 + -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 + -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 + -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 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1.364901589086205e-09 + 1.054599065845252e-09 8.004535320102697e-10 5.952414597054672e-10 4.322622496028902e-10 3.052766304104823e-10 + 2.085502003918036e-10 1.368642901349301e-10 8.546164059834664e-11 5.010215808832263e-11 2.705311520847365e-11 + 1.304599438344934e-11 5.339090781311160e-12 1.692041320615927e-12 3.321208355096226e-13 6.781366937015517e-15 diff --git a/examples/SPIN/in.kagome b/examples/SPIN/in.kagome new file mode 100644 index 0000000000..c51c35ff73 --- /dev/null +++ b/examples/SPIN/in.kagome @@ -0,0 +1,126 @@ +################### +#######Init######## +################### + +clear +#setting units to metal (Ang, picosecs, eV, ...): +units metal + +#setting dimension of the system (N=2 or 3): +dimension 3 + +#setting boundary conditions. (p for periodic, f for fixed, ...) +boundary p p p +#boundary f f f + +#setting atom_style to spin: +atom_style spin + +#Define sort for paramagnetic simulations (if no pair interaction) +#atom_modify sort 1000 4.0 + +#why? +atom_modify map array + +#newton off for pair spin in SEQNEI +#newton off off + +########################### +#######Create atoms######## +########################### + +#Lattice constant of fcc Cobalt +lattice fcc 3.54 +#lattice sc 2.50 + +#Test Kagome +#variable a equal sqrt(3.0)/8.0 +#variable b equal 3.0*sqrt(3.0)/8.0 +#variable c equal sqrt(3.0)/4.0 + +#lattice custom 2.5 a1 1.0 0.0 0.0 & +# a2 0.0 1.0 0.0 & +# a3 0.0 0.0 1.0 & +# basis 0.0 $a 0.0 & +# basis 0.25 $a 0.0 & +# basis 0.375 0.0 0.0 & +# basis 0.25 $b 0.0 & +# basis 0.5 $b 0.0 & +# basis 0.625 $c 0.0 + +#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen +#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) +region box block 0.0 5.0 0.0 5.0 0.0 5.0 + +#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. +create_box 1 box + +#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... +#Entries: atom type, +create_atoms 1 box + +#Replicating NxNxN the entire set of atoms +#replicate 1 1 1 + + +####################### +#######Settings######## +####################### + +#Setting one or more properties of one or more atoms. +#Setting mass +mass 1 1.0 +#set group all mass 1.0 +#Setting spins orientation and moment +#set group all spin/random 11 1.72 +set group all spin 1.72 1.0 0.0 0.0 + +#Magnetic exchange interaction coefficient for bulk fcc Cobalt +pair_style pair/spin 4.0 +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) +#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 +#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 + +#Define a skin distance, update neigh list every +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 0.0 bin +neigh_modify every 1 check no delay 0 + +#Magnetic field fix +#Type | Intensity (T or eV) | Direction +fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 + +#Fix Langevin spins (merging damping and temperature) +#Temp | Alpha_trans | Alpha_long | Seed +#fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 1.0 0.1 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all nve/spin mpi + +#compute real time, total magnetization, magnetic energy, and spin temperature +#Iteration | Time | Mx | My | Mz | |M| | Em | Tm +compute mag all compute/spin +fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g + +#Setting the timestep for the simulation (in ps) +timestep 0.0001 + +################## +#######run######## +################## + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +run 2000 +#run 1 + diff --git a/in.co_magnetomech b/in.co_magnetomech new file mode 100644 index 0000000000..e1a3f11b14 --- /dev/null +++ b/in.co_magnetomech @@ -0,0 +1,111 @@ +################### +#######Init######## +################### + +clear +#setting units to metal (Ang, picosecs, eV, ...): +units metal + +#setting dimension of the system (N=2 or 3): +dimension 3 + +#setting boundary conditions. (p for periodic, f for fixed, ...) +boundary p p p +#boundary f f f + +#setting atom_style to spin: +atom_style spin + +#Define sort for paramagnetic simulations (if no pair interaction) +#atom_modify sort 1000 4.0 + +#why? +atom_modify map array + +#newton off for pair spin in SEQNEI +#newton off off + +########################### +#######Create atoms######## +########################### + +#Lattice constant of fcc Cobalt +lattice fcc 3.54 +#lattice sc 2.50 + +#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen +#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) +region box block 0.0 5.0 0.0 5.0 0.0 5.0 + +#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. +create_box 1 box + +#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... +#Entries: atom type, +create_atoms 1 box + +####################### +#######Settings######## +####################### + +#Setting one or more properties of one or more atoms. +#Setting mass +mass 1 1.0 +#set group all mass 1.0 +#Setting spins orientation and moment +#set group all spin/random 11 1.72 +set group all spin 1.72 1.0 0.0 0.0 + +#Magneto-mechanic interactions for bulk fcc Cobalt +pair_style hybrid/overlay eam/alloy pair/spin 4.0 +pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co + +#pair_style pair/spin 4.0 +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +pair_coeff * * pair/spin exchange 4.0 0.0446928 0.003496 1.4885 +#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) +#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 +#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 + + +#Define a skin distance, update neigh list every +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 0.0 bin +neigh_modify every 1 check no delay 0 + +#Magnetic field fix +#Type | Intensity (T or eV) | Direction +fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 + +#Fix Langevin spins (merging damping and temperature) +#Temp | Alpha_trans | Alpha_long | Seed +#fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 1.0 0.1 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all nve/spin mpi + +#compute real time, total magnetization, magnetic energy, and spin temperature +#Iteration | Time | Mx | My | Mz | |M| | Em | Tm +compute mag all compute/spin +fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g + +#Setting the timestep for the simulation (in ps) +timestep 0.00001 + +################## +#######run######## +################## + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 100 dump_spin_MM.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +run 10000 +#run 1 + diff --git a/in.cobalt b/in.cobalt index 3780d9b0dc..ebc2017a5d 100644 --- a/in.cobalt +++ b/in.cobalt @@ -32,21 +32,6 @@ atom_modify map array #Lattice constant of fcc Cobalt lattice fcc 3.54 #lattice sc 2.50 - -#Test Kagome -#variable a equal sqrt(3.0)/8.0 -#variable b equal 3.0*sqrt(3.0)/8.0 -#variable c equal sqrt(3.0)/4.0 - -#lattice custom 2.5 a1 1.0 0.0 0.0 & -# a2 0.0 1.0 0.0 & -# a3 0.0 0.0 1.0 & -# basis 0.0 $a 0.0 & -# basis 0.25 $a 0.0 & -# basis 0.375 0.0 0.0 & -# basis 0.25 $b 0.0 & -# basis 0.5 $b 0.0 & -# basis 0.625 $c 0.0 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) @@ -59,10 +44,6 @@ create_box 1 box #Entries: atom type, create_atoms 1 box -#Replicating NxNxN the entire set of atoms -#replicate 1 1 1 - - ####################### #######Settings######## ####################### diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 6b9d1a5b18..19aefe661a 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -34,6 +34,7 @@ #include "memory.h" #include "fix_force_spin.h" #include "fix_langevin_spin.h" +#include "pair_hybrid.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -114,7 +115,21 @@ void FixNVESpin::init() memory->create(fmi,3,"nves:fmi"); memory->create(fmj,3,"nves:fmj"); - lockpairspin = (PairSpin *) force->pair; + + if (strstr(force->pair_style,"pair/spin")) { + lockpairspin = (PairSpin *) force->pair; + } else if (strstr(force->pair_style,"hybrid/overlay")) { + PairHybrid *lockhybrid = (PairHybrid *) force->pair; + int nhybrid_styles = lockhybrid->nstyles; + int ipair; + for (ipair = 0; ipair < nhybrid_styles; ipair++) { + if (strstr(lockhybrid->keywords[ipair],"pair/spin")) { + lockpairspin = (PairSpin *) lockhybrid->styles[ipair]; + } + } + } else error->all(FLERR,"Illegal fix nve/spin command"); + + // check errors, and handle simple hybrid (not overlay) int iforce; for (iforce = 0; iforce < modify->nfix; iforce++) @@ -125,15 +140,29 @@ void FixNVESpin::init() if (strstr(modify->fix[iforce]->style,"langevin/spin")) break; locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; - exch_flag = lockpairspin->exch_flag; - dmi_flag = lockpairspin->dmi_flag; - me_flag = lockpairspin->me_flag; + if (lockpairspin->exch_flag == 1) { + exch_flag = lockpairspin->exch_flag; + } + if (lockpairspin->dmi_flag == 1) { + dmi_flag = lockpairspin->dmi_flag; + } + if (lockpairspin->me_flag == 1) { + me_flag = lockpairspin->me_flag; + } - zeeman_flag = lockforcespin->zeeman_flag; - aniso_flag = lockforcespin->aniso_flag; + if (lockforcespin->zeeman_flag == 1) { + zeeman_flag = lockforcespin->zeeman_flag; + } + if (lockforcespin->aniso_flag == 1) { + aniso_flag = lockforcespin->aniso_flag; + } - tdamp_flag = locklangevinspin->tdamp_flag; - temp_flag = locklangevinspin->temp_flag; + if (locklangevinspin->tdamp_flag == 1) { + tdamp_flag = locklangevinspin->tdamp_flag; + } + if (locklangevinspin->temp_flag == 1){ + temp_flag = locklangevinspin->temp_flag; + } if (mpi_flag == 1) { sectoring(); @@ -173,7 +202,6 @@ void FixNVESpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; - // update half v all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -193,7 +221,6 @@ void FixNVESpin::initial_integrate(int vflag) x[i][2] += 0.5 * dtv * v[i][2]; } } - if (extra == SPIN) { if (mpi_flag == 1) { @@ -236,7 +263,7 @@ void FixNVESpin::initial_integrate(int vflag) } else error->all(FLERR,"Illegal fix nve/spin command"); } - // update x for all particles + // update half x for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { x[i][0] += 0.5 * dtv * v[i][0]; @@ -279,10 +306,13 @@ void FixNVESpin::ComputeInteractionsSpin(int ii) int *type = atom->type; const int newton_pair = force->newton_pair; - inum = lockpairspin->list->inum; - ilist = lockpairspin->list->ilist; - numneigh = lockpairspin->list->numneigh; - firstneigh = lockpairspin->list->firstneigh; + // add test here + if (exch_flag == 1 || dmi_flag == 1 || me_flag == 1 ) { + inum = lockpairspin->list->inum; + ilist = lockpairspin->list->ilist; + numneigh = lockpairspin->list->numneigh; + firstneigh = lockpairspin->list->firstneigh; + } double xtmp,ytmp,ztmp; double rsq,rd,delx,dely,delz; @@ -350,6 +380,7 @@ void FixNVESpin::ComputeInteractionsSpin(int ii) lockpairspin->compute_me(i,j,fmi,fmj,spi,spj); } } + } // post force diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 38a61bf428..cb0d006e16 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -47,6 +47,7 @@ class FixNVESpin : public FixNVE { int zeeman_flag, aniso_flag; int tdamp_flag, temp_flag; + class PairHybrid *lockhybrid; class PairSpin *lockpairspin; class FixForceSpin *lockforcespin; class FixLangevinSpin *locklangevinspin; diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index f2c9cb8d36..0db1d353b3 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -39,7 +39,6 @@ PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) exch_flag = 0; dmi_flag = 0; me_flag = 0; - } /* ---------------------------------------------------------------------- */ @@ -364,7 +363,8 @@ void PairSpin::coeff(int narg, char **arg) if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); } else if (strcmp(arg[2],"dmi")==0) { if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - dmi_flag = 1; + dmi_flag = 1; + int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); @@ -426,7 +426,8 @@ void PairSpin::coeff(int narg, char **arg) if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); } else error->all(FLERR,"Incorrect args in pair_style command"); - //Check if Jex [][] still works for Ferrimagnetic exchange + // check if Jex [][] still works for Ferrimagnetic exchange + } diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 202847b028..17b6879957 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -31,6 +31,7 @@ class PairHybrid : public Pair { friend class FixOMP; friend class Force; friend class Respa; + friend class FixNVESpin; friend class Info; public: PairHybrid(class LAMMPS *); diff --git a/vmd_nano.vmd b/vmd_nano.vmd index 6b4684840f..f484cbe4ec 100644 --- a/vmd_nano.vmd +++ b/vmd_nano.vmd @@ -70,7 +70,7 @@ proc enable_trace {} { trace variable vmd_frame([molinfo top]) w vmd_draw_spin } -set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin_BFO.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin_MM.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] scale by 0.5 animate style Loop enable_trace From 3de0cf5ab449fc846594ddfeb949aee4766f6caf Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 23 Aug 2017 16:06:56 -0600 Subject: [PATCH 019/158] Commit Julien 2 08/23/17 - reorganized includes - start work on magneto-mechanic potential (adding function) - renamed fix_nve_spin into fix_integration_spin --- in.co_magnetomech | 10 +- src/SPIN/atom_vec_spin.cpp | 6 +- src/SPIN/compute_spin.cpp | 10 +- src/SPIN/fix_force_spin.cpp | 15 +-- ..._nve_spin.cpp => fix_integration_spin.cpp} | 113 +++++++----------- ...{fix_nve_spin.h => fix_integration_spin.h} | 16 +-- src/SPIN/fix_langevin_spin.cpp | 27 +++-- src/SPIN/pair_spin.cpp | 21 ++-- src/pair_hybrid.h | 2 +- 9 files changed, 98 insertions(+), 122 deletions(-) rename src/SPIN/{fix_nve_spin.cpp => fix_integration_spin.cpp} (85%) rename src/SPIN/{fix_nve_spin.h => fix_integration_spin.h} (89%) diff --git a/in.co_magnetomech b/in.co_magnetomech index e1a3f11b14..da9e5366f1 100644 --- a/in.co_magnetomech +++ b/in.co_magnetomech @@ -84,11 +84,11 @@ fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 1.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 +#fix 2 all langevin/spin 1.0 0.1 0.0 21 +fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all nve/spin mpi +fix 3 all integration/spin mpi #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm @@ -96,7 +96,7 @@ compute mag all compute/spin fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g #Setting the timestep for the simulation (in ps) -timestep 0.00001 +timestep 0.0001 ################## #######run######## @@ -106,6 +106,6 @@ timestep 0.00001 dump 1 all custom 100 dump_spin_MM.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 10000 +run 100000 #run 1 diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 61ead88129..6018fc28f0 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -14,14 +14,14 @@ #include #include #include -#include "atom_vec_spin.h" #include "atom.h" +#include "atom_vec_spin.h" #include "comm.h" #include "domain.h" -#include "modify.h" +#include "error.h" #include "fix.h" #include "memory.h" -#include "error.h" +#include "modify.h" using namespace LAMMPS_NS; diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 9516bcde90..ed69a76229 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -13,16 +13,16 @@ #include #include -#include "compute_spin.h" #include "atom.h" -#include "update.h" -#include "modify.h" +#include "compute_spin.h" #include "domain.h" -#include "memory.h" #include "error.h" +#include "force.h" #include "math_special.h" #include "math_const.h" -#include "force.h" +#include "memory.h" +#include "modify.h" +#include "update.h" using namespace LAMMPS_NS; using namespace MathSpecial; diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index 44948f8ea3..daa34e9df6 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -15,18 +15,19 @@ #include #include #include -#include "fix_force_spin.h" + #include "atom.h" -#include "update.h" #include "domain.h" -#include "respa.h" -#include "modify.h" -#include "input.h" -#include "variable.h" -#include "math_const.h" #include "error.h" +#include "fix_force_spin.h" #include "force.h" +#include "input.h" +#include "math_const.h" #include "memory.h" +#include "modify.h" +#include "respa.h" +#include "update.h" +#include "variable.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_integration_spin.cpp similarity index 85% rename from src/SPIN/fix_nve_spin.cpp rename to src/SPIN/fix_integration_spin.cpp index 19aefe661a..01e4dc902c 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -14,27 +14,26 @@ #include #include #include -#include "fix_nve_spin.h" + #include "atom.h" #include "atom_vec.h" -#include "update.h" -#include "respa.h" -#include "force.h" #include "error.h" +#include "fix_force_spin.h" +#include "fix_integration_spin.h" +#include "fix_langevin_spin.h" +#include "force.h" #include "math_vector.h" #include "math_extra.h" #include "math_const.h" +#include "memory.h" #include "modify.h" - -//Add headers (see delete later) #include "neighbor.h" #include "neigh_list.h" #include "pair.h" -#include "pair_spin.h" -#include "memory.h" -#include "fix_force_spin.h" -#include "fix_langevin_spin.h" #include "pair_hybrid.h" +#include "pair_spin.h" +#include "respa.h" +#include "update.h" using namespace LAMMPS_NS; using namespace FixConst; @@ -45,11 +44,11 @@ enum{NONE,SPIN}; /* ---------------------------------------------------------------------- */ -FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : +FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : FixNVE(lmp, narg, arg) { - if (narg != 4) error->all(FLERR,"Illegal fix nve/spin command"); + if (narg != 4) error->all(FLERR,"Illegal fix integration/spin command"); time_integrate = 1; @@ -57,18 +56,18 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : mpi_flag = NONE; int iarg = 2; - if (strcmp(arg[iarg],"nve/spin") == 0) { + if (strcmp(arg[iarg],"integration/spin") == 0) { extra = SPIN; if (strcmp(arg[iarg+1],"serial") == 0){ mpi_flag = 0; } else if (strcmp(arg[iarg+1],"mpi") == 0) { mpi_flag = 1; - } else error->all(FLERR,"Illegal fix nve/spin command"); - } else error->all(FLERR,"Illegal fix nve/spin command"); + } else error->all(FLERR,"Illegal fix integration/spin command"); + } else error->all(FLERR,"Illegal fix integration/spin command"); // error checks if (extra == SPIN && !atom->mumag_flag) - error->all(FLERR,"Fix nve/spin requires spin attribute mumag"); + error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); exch_flag = dmi_flag = me_flag = 0; zeeman_flag = aniso_flag = 0; @@ -80,7 +79,7 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : } /* ---------------------------------------------------------------------- */ -FixNVESpin::~FixNVESpin(){ +FixIntegrationSpin::~FixIntegrationSpin(){ //delete lockpairspin; //delete lockforcespin; memory->destroy(xi); @@ -89,9 +88,6 @@ FixNVESpin::~FixNVESpin(){ memory->destroy(rsec); memory->destroy(seci); -#if defined SECTOR_PRINT - fclose(file_sect); -#endif memory->destroy(spi); memory->destroy(spj); memory->destroy(fmi); @@ -100,20 +96,20 @@ FixNVESpin::~FixNVESpin(){ /* ---------------------------------------------------------------------- */ -void FixNVESpin::init() +void FixIntegrationSpin::init() { FixNVE::init(); dts = update->dt; - memory->create(xi,3,"nves:xi"); - memory->create(sec,3,"nves:sec"); - memory->create(rsec,3,"nves:rsec"); - memory->create(seci,3,"nves:seci"); + memory->create(xi,3,"integrations:xi"); + memory->create(sec,3,"integrations:sec"); + memory->create(rsec,3,"integrations:rsec"); + memory->create(seci,3,"integrations:seci"); - memory->create(spi,3,"nves:spi"); - memory->create(spj,3,"nves:spj"); - memory->create(fmi,3,"nves:fmi"); - memory->create(fmj,3,"nves:fmj"); + memory->create(spi,3,"integrations:spi"); + memory->create(spj,3,"integrations:spj"); + memory->create(fmi,3,"integrations:fmi"); + memory->create(fmj,3,"integrations:fmj"); if (strstr(force->pair_style,"pair/spin")) { @@ -127,7 +123,7 @@ void FixNVESpin::init() lockpairspin = (PairSpin *) lockhybrid->styles[ipair]; } } - } else error->all(FLERR,"Illegal fix nve/spin command"); + } else error->all(FLERR,"Illegal fix integration/spin command"); // check errors, and handle simple hybrid (not overlay) @@ -168,24 +164,11 @@ void FixNVESpin::init() sectoring(); } -#if defined SECTOR_PRINT - file_sect=fopen("sectoring.lammpstrj", "w"); - fprintf(file_sect,"ITEM: TIMESTEP\n"); - fprintf(file_sect,"%g\n",0.0); - fprintf(file_sect,"ITEM: NUMBER OF ATOMS\n"); - //int natoms = atom->natoms; - int natoms = atom->nlocal; - fprintf(file_sect,"%d\n",natoms); - fprintf(file_sect,"ITEM: BOX BOUNDS\n"); - for(int d=0; d<3; d++) fprintf(file_sect,"%lf %lf\n",domain->boxlo[d],domain->boxhi[d]); - fprintf(file_sect,"ITEM: ATOMS type x y z vx vy vz\n"); -#endif - } /* ---------------------------------------------------------------------- */ -void FixNVESpin::initial_integrate(int vflag) +void FixIntegrationSpin::initial_integrate(int vflag) { double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; double cp[3],g[3]; @@ -260,7 +243,7 @@ void FixNVESpin::initial_integrate(int vflag) ComputeInteractionsSpin(i); AdvanceSingleSpin(i,0.5*dts,sp,fm); } - } else error->all(FLERR,"Illegal fix nve/spin command"); + } else error->all(FLERR,"Illegal fix integration/spin command"); } // update half x for all particles @@ -272,28 +255,24 @@ void FixNVESpin::initial_integrate(int vflag) } } +} + +/* ---------------------------------------------------------------------- */ +void FixIntegrationSpin::ComputeMMforce() +{ + const int nlocal = atom->nlocal; + int i,j,jj,inum,jnum,itype,jtype; + int *ilist,*jlist,*numneigh,**firstneigh; + double **x = atom->x; + double **f = atom->f; + double **sp = atom->sp; + const int newton_pair = force->newton_pair; -#if defined SECTOR_PRINT - int my_rank; - MPI_Comm_rank(world, &my_rank); - if (my_rank == 0) { - for (int j = 0; j < nsectors; j++) { - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - fprintf(file_sect,"%d %lf %lf %lf %lf %lf %lf\n",j,xi[0],xi[1],xi[2],0.0,0.0,1.0); - } - } - } -#endif } /* ---------------------------------------------------------------------- */ -void FixNVESpin::ComputeInteractionsSpin(int ii) +void FixIntegrationSpin::ComputeInteractionsSpin(int ii) { const int nlocal = atom->nlocal; @@ -403,7 +382,7 @@ void FixNVESpin::ComputeInteractionsSpin(int ii) locklangevinspin->add_temperature(fmi); } - // replace the force by its new value + // replace the magnetic force by its new value fm[i][0] = fmi[0]; fm[i][1] = fmi[1]; fm[i][2] = fmi[2]; @@ -411,7 +390,7 @@ void FixNVESpin::ComputeInteractionsSpin(int ii) } /* ---------------------------------------------------------------------- */ -void FixNVESpin::sectoring() +void FixIntegrationSpin::sectoring() { double sublo[3],subhi[3]; double* sublotmp = domain->sublo; @@ -464,7 +443,7 @@ void FixNVESpin::sectoring() } /* ---------------------------------------------------------------------- */ -int FixNVESpin::coords2sector(double *xi) +int FixIntegrationSpin::coords2sector(double *xi) { int nseci; double sublo[3]; @@ -489,7 +468,7 @@ int FixNVESpin::coords2sector(double *xi) /* ---------------------------------------------------------------------- */ -void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) +void FixIntegrationSpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) { double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; double cp[3],g[3]; @@ -530,7 +509,7 @@ void FixNVESpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) /* ---------------------------------------------------------------------- */ -void FixNVESpin::final_integrate() +void FixIntegrationSpin::final_integrate() { double dtfm,msq,scale,fm2,fmsq,energy; double cp[3],g[3]; diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_integration_spin.h similarity index 89% rename from src/SPIN/fix_nve_spin.h rename to src/SPIN/fix_integration_spin.h index cb0d006e16..bc48e4bb59 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -13,7 +13,7 @@ #ifdef FIX_CLASS -FixStyle(nve/spin,FixNVESpin) +FixStyle(integration/spin,FixIntegrationSpin) #else @@ -24,18 +24,18 @@ FixStyle(nve/spin,FixNVESpin) namespace LAMMPS_NS { -class FixNVESpin : public FixNVE { +class FixIntegrationSpin : public FixNVE { public: - FixNVESpin(class LAMMPS *, int, char **); - virtual ~FixNVESpin(); + FixIntegrationSpin(class LAMMPS *, int, char **); + virtual ~FixIntegrationSpin(); void init(); virtual void initial_integrate(int); void AdvanceSingleSpin(int, double, double **, double **); virtual void final_integrate(); - void ComputeSpinInteractions(); void ComputeInteractionsSpin(int); - + void ComputeMMforce(); + void sectoring(); int coords2sector(double *); @@ -59,10 +59,6 @@ class FixNVESpin : public FixNVE { int *sec, *seci; double *rsec; -//#define SECTOR_PRINT -#if defined SECTOR_PRINT - FILE* file_sect=NULL; -#endif }; } diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 8079000d59..53caa7391e 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -20,26 +20,27 @@ #include #include #include -#include "fix_langevin_spin.h" -#include "math_extra.h" + #include "atom.h" #include "atom_vec_ellipsoid.h" -#include "force.h" -#include "update.h" -#include "modify.h" +#include "comm.h" #include "compute.h" #include "domain.h" +#include "error.h" +#include "fix_langevin_spin.h" +#include "force.h" +#include "group.h" +#include "input.h" +#include "math_const.h" +#include "math_extra.h" +#include "memory.h" +#include "modify.h" +#include "random_mars.h" +#include "random_park.h" #include "region.h" #include "respa.h" -#include "comm.h" -#include "input.h" +#include "update.h" #include "variable.h" -#include "random_mars.h" -#include "memory.h" -#include "error.h" -#include "group.h" -#include "math_const.h" -#include "random_park.h" using namespace LAMMPS_NS; using namespace FixConst; diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 0db1d353b3..e34bd21817 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -13,20 +13,19 @@ #include #include -#include "pair_spin.h" -#include "atom.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "comm.h" -#include "force.h" -#include "memory.h" -#include "math_const.h" -#include "error.h" -#include "update.h" #include -//Add. lib. for full neighb. list +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" #include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "pair_spin.h" +#include "update.h" using namespace LAMMPS_NS; using namespace MathConst; diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 17b6879957..8e3925d82d 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -31,7 +31,7 @@ class PairHybrid : public Pair { friend class FixOMP; friend class Force; friend class Respa; - friend class FixNVESpin; + friend class FixIntegrationSpin; friend class Info; public: PairHybrid(class LAMMPS *); From 87993368f9d56c3136f74489f7cc66e4f91b3124 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 24 Aug 2017 12:53:05 -0600 Subject: [PATCH 020/158] Commit Julien 08/24/17 - in pair_spin, magneto-mech force for exchange - compute and added in integration_spin --- src/SPIN/fix_integration_spin.cpp | 58 +++++--------- src/SPIN/fix_integration_spin.h | 1 - src/SPIN/pair_spin.cpp | 123 +++++++++++++++++++++++++++++- src/SPIN/pair_spin.h | 24 +++--- 4 files changed, 153 insertions(+), 53 deletions(-) diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 01e4dc902c..d05f8b39ba 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -136,33 +136,19 @@ void FixIntegrationSpin::init() if (strstr(modify->fix[iforce]->style,"langevin/spin")) break; locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; - if (lockpairspin->exch_flag == 1) { - exch_flag = lockpairspin->exch_flag; - } - if (lockpairspin->dmi_flag == 1) { - dmi_flag = lockpairspin->dmi_flag; - } - if (lockpairspin->me_flag == 1) { - me_flag = lockpairspin->me_flag; - } + // set flags for the different magnetic interactions + if (lockpairspin->exch_flag == 1) exch_flag = 1; + if (lockpairspin->dmi_flag == 1) dmi_flag = 1; + if (lockpairspin->me_flag == 1) me_flag = 1; - if (lockforcespin->zeeman_flag == 1) { - zeeman_flag = lockforcespin->zeeman_flag; - } - if (lockforcespin->aniso_flag == 1) { - aniso_flag = lockforcespin->aniso_flag; - } + if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1; + if (lockforcespin->aniso_flag == 1) aniso_flag = 1; - if (locklangevinspin->tdamp_flag == 1) { - tdamp_flag = locklangevinspin->tdamp_flag; - } - if (locklangevinspin->temp_flag == 1){ - temp_flag = locklangevinspin->temp_flag; - } + if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1; + if (locklangevinspin->temp_flag == 1) temp_flag = 1; - if (mpi_flag == 1) { - sectoring(); - } + // perform the sectoring if mpi integration + if (mpi_flag == 1) sectoring(); } @@ -185,6 +171,11 @@ void FixIntegrationSpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; + // compute and add magneto-mech. force + if (exch_flag) { + lockpairspin->compute_magnetomech(0,vflag); + } + // update half v all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -257,20 +248,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) } -/* ---------------------------------------------------------------------- */ -void FixIntegrationSpin::ComputeMMforce() -{ - const int nlocal = atom->nlocal; - int i,j,jj,inum,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; - double **x = atom->x; - double **f = atom->f; - double **sp = atom->sp; - const int newton_pair = force->newton_pair; - - -} - /* ---------------------------------------------------------------------- */ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) { @@ -524,6 +501,11 @@ void FixIntegrationSpin::final_integrate() int *type = atom->type; int *mask = atom->mask; + // compute and add exchange magneto-mech. force + if (exch_flag) { + lockpairspin->compute_magnetomech(0,0); + } + // update half v for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index bc48e4bb59..ff85dedc03 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -34,7 +34,6 @@ class FixIntegrationSpin : public FixNVE { void AdvanceSingleSpin(int, double, double **, double **); virtual void final_integrate(); void ComputeInteractionsSpin(int); - void ComputeMMforce(); void sectoring(); int coords2sector(double *); diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index e34bd21817..689e3f8844 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -66,6 +66,8 @@ PairSpin::~PairSpin() memory->destroy(spi); memory->destroy(spj); + memory->destroy(fi); + memory->destroy(fj); memory->destroy(fmi); memory->destroy(fmj); @@ -73,6 +75,92 @@ PairSpin::~PairSpin() } } + +/* ---------------------------------------------------------------------- */ + +void PairSpin::compute_magnetomech(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double evdwl,ecoul; + double xtmp,ytmp,ztmp; + double fix,fiy,fiz,fjx,fjy,fjz; + double cut_ex_2,cut_dmi_2,cut_me_2; + double rsq,rd,delx,dely,delz; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + + double **x = atom->x; + double **f = atom->f; + double *mumag = atom->mumag; + double **sp = atom->sp; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // pair magneto-mechanics interactions + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + //Loop on Neighbors + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + fi[0] = fi[1] = fi[2] = 0.0; + fj[0] = fj[1] = fj[2] = 0.0; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance + itype = type[i]; + jtype = type[j]; + + // mech. exchange interaction + if (exch_flag) { + cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + if (rsq <= cut_ex_2) { + compute_exchange_mech(i,j,rsq,fi,fj,spi,spj); + } + } + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + + // think about this sign, - or + ? + if (newton_pair || j < nlocal) { + f[j][0] += fj[0]; + f[j][1] += fj[1]; + f[j][2] += fj[2]; + } + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + /* ---------------------------------------------------------------------- */ void PairSpin::compute(int eflag, int vflag) @@ -102,8 +190,8 @@ void PairSpin::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - // Pair spin computations - // Loop over neighbors of my itoms + // pair spin computations + // loop over neighbors of my atoms for (ii = 0; ii < inum; ii++) { i = ilist[ii]; @@ -176,7 +264,7 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double * { int *type = atom->type; int itype, jtype; - double dmix,dmiy,dmiz; + //double dmix,dmiy,dmiz; double Jex, ra; itype = type[i]; jtype = type[j]; @@ -196,6 +284,33 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double * } +/* ---------------------------------------------------------------------- */ +void PairSpin::compute_exchange_mech(int i, int j, double rsq, double *fmi, double *fmj, double *spi, double *spj) +{ + int *type = atom->type; + int itype, jtype; + //double dmix,dmiy,dmiz; + double Jex_mech, ra, rr; + itype = type[i]; + jtype = type[j]; + + ra = rsq/J_3[itype][jtype]/J_3[itype][jtype]; + rr = sqrt(rsq)/J_3[itype][jtype]/J_3[itype][jtype]; + Jex_mech = 1.0-2.0*J_2[itype][jtype]*ra; + Jex_mech -= ra*(1.0-J_2[itype][jtype]*ra); + Jex_mech *= 8.0*J_1[itype][jtype]*rr*exp(-ra); + + + fi[0] += Jex_mech*spi[0]*spj[0]; + fi[1] += Jex_mech*spi[1]*spj[1]; + fi[2] += Jex_mech*spi[2]*spj[2]; + + fj[0] += Jex_mech*spi[0]*spj[0]; + fj[1] += Jex_mech*spi[1]*spj[1]; + fj[2] += Jex_mech*spi[2]*spj[2]; + +} + /* ---------------------------------------------------------------------- */ void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj, double *spi, double *spj) { @@ -289,6 +404,8 @@ void PairSpin::allocate() memory->create(spi,3,"pair:spi"); memory->create(spj,3,"pair:spj"); + memory->create(fi,3,"pair:fmi"); + memory->create(fj,3,"pair:fmj"); memory->create(fmi,3,"pair:fmi"); memory->create(fmj,3,"pair:fmj"); diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 2c65c62264..36469d5acf 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -29,6 +29,7 @@ class PairSpin : public Pair { PairSpin(class LAMMPS *); virtual ~PairSpin(); virtual void compute(int, int); + virtual void compute_magnetomech(int, int); void settings(int, char **); void coeff(int, char **); void init_style(); @@ -40,6 +41,7 @@ class PairSpin : public Pair { void read_restart_settings(FILE *); void compute_exchange(int, int, double, double *, double *,double *, double *); + void compute_exchange_mech(int, int, double, double *, double *,double *, double *); void compute_dmi(int, int, double *, double *, double *, double *); void compute_me(int, int, double *, double *, double *, double *); @@ -49,23 +51,23 @@ class PairSpin : public Pair { double cut_spin_pair_global; double cut_spin_dipolar_global; - double **cut_spin_exchange; //cutting distance exchange - double **cut_spin_dmi; //cutting distance dmi - double **cut_spin_me; //cutting distance me + double **cut_spin_exchange; // cutoff distance exchange + double **cut_spin_dmi; // cutoff distance dmi + double **cut_spin_me; // cutoff distance me - //Test for seq. integ. protected: - double **J_1, **J_2, **J_3; //exchange coeffs Jij - //J1 in eV, J2 adim and J3 in Ang + double **J_1, **J_2, **J_3; // exchange coeffs Jij + // J1 in eV, J2 adim and J3 in Ang double **DM; - double **v_dmx, **v_dmy, **v_dmz;//DMI coeffs - //DM int. in eV, v direction + double **v_dmx, **v_dmy, **v_dmz;// DMI coeffs + // DM int. in eV, v direction - double **ME; //ME in eV - double **v_mex, **v_mey, **v_mez;//ME direction + double **ME; // ME in eV + double **v_mex, **v_mey, **v_mez;// ME direction double *spi, *spj; - double *fmi, *fmj; //Temp var. in compute + double *fi, *fj; // temp. mech. forces in compute + double *fmi, *fmj; // temp. mag. forces in compute void allocate(); }; From d144ab01641eeed41a21da286f036b8bd3865fe6 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 6 Sep 2017 14:43:40 -0600 Subject: [PATCH 021/158] Commit Julien 09/06/17 - units of J1_mag and J1_mech - correct of pack and unpack in atom_vec_spin - add conditions in fix_integration_spin --- in.co_magnetomech | 17 ++- in.cobalt | 15 +-- src/SPIN/atom_vec_spin.cpp | 18 ++- src/SPIN/atom_vec_spin.h | 6 +- src/SPIN/compute_spin.cpp | 11 +- src/SPIN/fix_force_spin.cpp | 41 ++++--- src/SPIN/fix_force_spin.h | 23 ++-- src/SPIN/fix_integration_spin.cpp | 195 +++++++++++++++++------------- src/SPIN/fix_integration_spin.h | 54 +++++---- src/SPIN/fix_langevin_spin.cpp | 28 +++-- src/SPIN/fix_langevin_spin.h | 12 +- src/SPIN/pair_spin.cpp | 136 +++++++++++---------- src/SPIN/pair_spin.h | 21 ++-- 13 files changed, 328 insertions(+), 249 deletions(-) diff --git a/in.co_magnetomech b/in.co_magnetomech index da9e5366f1..40a6d37a2c 100644 --- a/in.co_magnetomech +++ b/in.co_magnetomech @@ -63,6 +63,7 @@ pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co #pair_style pair/spin 4.0 #type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) pair_coeff * * pair/spin exchange 4.0 0.0446928 0.003496 1.4885 +#pair_coeff * * pair/spin exchange 4.0 0.0 0.003496 1.4885 #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) #pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 @@ -76,8 +77,8 @@ neigh_modify every 1 check no delay 0 #Magnetic field fix #Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 +fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 #fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 @@ -85,7 +86,7 @@ fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 #fix 2 all langevin/spin 1.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.0 0.0 21 +fix 2 all langevin/spin 0.1 0.01 0.0 21 #Magnetic integration fix fix 3 all integration/spin mpi @@ -95,6 +96,14 @@ fix 3 all integration/spin mpi compute mag all compute/spin fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g +#compute mechanical energy +compute mech all pe +fix outmech all ave/time 1 1 10 c_mech file mech_Co_nodamp.dat format %20.16g + +#compute kinetic energy +compute kinetic all ke +fix outke all ave/time 1 1 10 c_kinetic file kinetic_Co_nodamp.dat format %20.16g + #Setting the timestep for the simulation (in ps) timestep 0.0001 @@ -106,6 +115,6 @@ timestep 0.0001 dump 1 all custom 100 dump_spin_MM.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 100000 +run 50000 #run 1 diff --git a/in.cobalt b/in.cobalt index ebc2017a5d..9fff327a51 100644 --- a/in.cobalt +++ b/in.cobalt @@ -59,7 +59,8 @@ set group all spin 1.72 1.0 0.0 0.0 #Magnetic exchange interaction coefficient for bulk fcc Cobalt pair_style pair/spin 4.0 #type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +#pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) #pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 @@ -72,19 +73,19 @@ neigh_modify every 1 check no delay 0 #Magnetic field fix #Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 +#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 +fix 1 all force/spin anisotropy 0.00 0.0 0.0 1.0 #fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 1.0 0.1 0.0 21 +fix 2 all langevin/spin 0.0 0.0 0.0 21 #fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all nve/spin mpi +fix 3 all integration/spin mpi #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm @@ -102,6 +103,6 @@ timestep 0.0001 dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 20 -#run 1 +#run 10000 +run 1 diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 6018fc28f0..ccdaa13829 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -9,6 +9,12 @@ the GNU General Public License. See the README file in the top-level LAMMPS directory. + +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) ------------------------------------------------------------------------- */ #include @@ -30,16 +36,16 @@ using namespace LAMMPS_NS; AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) { molecular = 0; - mass_type = 1; //check why + mass_type = 1; // check why comm_x_only = 0; - comm_f_only = 1; + comm_f_only = 0; size_forward = 7; size_reverse = 6; size_border = 11; size_velocity = 3; - size_data_atom = 9; //to check later + size_data_atom = 10; // to check later size_data_vel = 4; xcol_data = 4; @@ -67,10 +73,11 @@ void AtomVecSpin::grow(int n) type = memory->grow(atom->type,nmax,"atom:type"); mask = memory->grow(atom->mask,nmax,"atom:mask"); image = memory->grow(atom->image,nmax,"atom:image"); + // allocating mech. quantities x = memory->grow(atom->x,nmax,3,"atom:x"); v = memory->grow(atom->v,nmax,3,"atom:v"); f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); - //Allocating mag. quantities + // allocating mag. quantities mumag = memory->grow(atom->mumag,nmax,"atom:mumag"); sp = memory->grow(atom->sp,nmax,4,"atom:sp"); fm = memory->grow(atom->fm,nmax*comm->nthreads,3,"atom:fm"); @@ -330,6 +337,7 @@ int AtomVecSpin::pack_reverse(int n, int first, double *buf) buf[m++] = fm[i][1]; buf[m++] = fm[i][2]; } + return m; } @@ -934,9 +942,9 @@ bigint AtomVecSpin::memory_usage() if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); - if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); if (atom->memcheck("mumag")) bytes += memory->usage(mumag,nmax); if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4); + if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); return bytes; } diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index f4b13926f0..aedc3efb3e 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -58,7 +58,7 @@ class AtomVecSpin : public AtomVec { int write_data_hybrid(FILE *, double *); bigint memory_usage(); - //Test force clear + // clear mag. and mech. forces void force_clear(int, size_t); @@ -66,8 +66,8 @@ class AtomVecSpin : public AtomVec { tagint *tag; int *type,*mask; imageint *image; - double **x,**v,**f; //MD quantities: position, velocity and force - double *mumag,**sp, **fm; //Magnetic quantities: mu, spin direction, magnetic force + double **x,**v,**f; // lattice quantities + double *mumag,**sp, **fm; // spin quantities }; diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index ed69a76229..140d6ce8ce 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -11,6 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + #include #include #include "atom.h" @@ -86,9 +91,9 @@ void ComputeSpin::compute_vector() double tx,ty,tz; int nlocal = atom->nlocal; - + // compute total magnetization and magnetic energy - // compute spin temperature; See Nurdin et al., Phys. Rev. E 61, 2000 + // compute spin temperature (Nurdin et al., Phys. Rev. E 61, 2000) for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (atom->mumag_flag && atom->sp_flag) { @@ -108,7 +113,7 @@ void ComputeSpin::compute_vector() } else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); } - + MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index daa34e9df6..9791d622a0 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -11,6 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + #include #include #include @@ -41,7 +46,7 @@ enum{CONSTANT,EQUAL}; FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 7) error->all(FLERR,"Illegal fix spin command"); + if (narg < 7) error->all(FLERR,"Illegal force/spin command"); // 7 arguments for a force/spin fix command: //(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) @@ -65,7 +70,7 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a zeeman_flag = aniso_flag = 0; if (strcmp(arg[3],"zeeman") == 0) { - if (narg != 8) error->all(FLERR,"Illegal fix zeeman command"); + if (narg != 8) error->all(FLERR,"Illegal force/spin command"); style = ZEEMAN; zeeman_flag = 1; H_field = force->numeric(FLERR,arg[4]); @@ -74,14 +79,14 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a Hz = force->numeric(FLERR,arg[7]); magfieldstyle = CONSTANT; } else if (strcmp(arg[3],"anisotropy") == 0) { - if (narg != 8) error->all(FLERR,"Illegal fix anisotropy command"); + if (narg != 8) error->all(FLERR,"Illegal force/spin command"); style = ANISOTROPY; aniso_flag = 1; Ka = force->numeric(FLERR,arg[4]); Kax = force->numeric(FLERR,arg[5]); Kay = force->numeric(FLERR,arg[6]); Kaz = force->numeric(FLERR,arg[7]); - } else error->all(FLERR,"Illegal fix force/spin command"); + } else error->all(FLERR,"Illegal force/spin command"); degree2rad = MY_PI/180.0; time_origin = update->ntimestep; @@ -115,12 +120,12 @@ int FixForceSpin::setmask() void FixForceSpin::init() { - const double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) - const double mub = 5.78901e-5; //in eV/T - const double gyro = mub/hbar; //in rad.THz/T + const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + const double mub = 5.78901e-5; // in eV/T + const double gyro = mub/hbar; // in rad.THz/T - H_field *= gyro; //in rad.THz - Ka /= hbar; //in rad.THz + H_field *= gyro; // in rad.THz + Ka /= hbar; // in rad.THz if (strstr(update->integrate_style,"respa")) { ilevel_respa = ((Respa *) update->integrate)->nlevels-1; @@ -131,15 +136,15 @@ void FixForceSpin::init() if (magstr) { magvar = input->variable->find(magstr); if (magvar < 0) - error->all(FLERR,"Variable name for fix magnetic field does not exist"); + error->all(FLERR,"Illegal force/spin command"); if (!input->variable->equalstyle(magvar)) - error->all(FLERR,"Variable for fix magnetic field is invalid style"); + error->all(FLERR,"Illegal force/spin command"); } varflag = CONSTANT; if (magfieldstyle != CONSTANT) varflag = EQUAL; - // set magnetic field components once and for all + // set magnetic field components if (varflag == CONSTANT) set_magneticforce(); memory->create(spi,3,"forcespin:spi"); @@ -168,26 +173,23 @@ void FixForceSpin::post_force(int vflag) if (varflag != CONSTANT) { modify->clearstep_compute(); modify->addstep_compute(update->ntimestep + 1); - set_magneticforce(); //Update value of the mag. field if time-dependent + set_magneticforce(); // update mag. field if time-dep. } -// double **x = atom->x; double **sp = atom->sp; double *mumag = atom->mumag; double **fm = atom->fm; const int nlocal = atom->nlocal; double scalar; - + eflag = 0; emag = 0.0; for (int i = 0; i < nlocal; i++) { fmi[0] = fmi[1] = fmi[2] = 0.0; - //if (style == ZEEMAN) { if (zeeman_flag) { compute_zeeman(i,fmi); } - //if (style == ANISOTROPY) { if (aniso_flag) { spi[0] = sp[i][0]; spi[1] = sp[i][1]; @@ -197,7 +199,9 @@ void FixForceSpin::post_force(int vflag) fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - } + + } + } @@ -226,7 +230,6 @@ void FixForceSpin::post_force_respa(int vflag, int ilevel, int iloop) } /* ---------------------------------------------------------------------- */ -//No acceleration for magnetic EOM, only a "magnetic force" void FixForceSpin::set_magneticforce() { if (style == ZEEMAN) { diff --git a/src/SPIN/fix_force_spin.h b/src/SPIN/fix_force_spin.h index a422abad2c..a31e2f888c 100644 --- a/src/SPIN/fix_force_spin.h +++ b/src/SPIN/fix_force_spin.h @@ -42,9 +42,9 @@ class FixForceSpin : public Fix { void compute_anisotropy(int, double *, double *); protected: - int style; + int style; // style of the magnetic force - double xmag, ymag, zmag; //Magnetic force + double xmag, ymag, zmag; // temp. force variables double degree2rad; int ilevel_respa; int time_origin; @@ -56,13 +56,16 @@ class FixForceSpin : public Fix { int magvar; char *magstr; - double H_field; //Zeeman field intensity and direction + // zeeman field intensity and direction + double H_field; double Hx, Hy, Hz; - double Ka; //Magnetic anisotropy intensity and direction + // magnetic anisotropy intensity and direction + double Ka; double Kax, Kay, Kaz; - double *spi, *fmi; //Temp var. in compute + // temp. spin variables + double *spi, *fmi; void set_magneticforce(); @@ -75,18 +78,10 @@ class FixForceSpin : public Fix { /* ERROR/WARNING messages: -E: Illegal ... command +E: Illegal force/spin command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Variable name for fix force/spin does not exist - -Self-explanatory. - -E: Variable for fix force/spin is invalid style - -Only equal-style variables can be used. - */ diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index d05f8b39ba..b09aabac05 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -11,6 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + #include #include #include @@ -45,7 +50,7 @@ enum{NONE,SPIN}; /* ---------------------------------------------------------------------- */ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : - FixNVE(lmp, narg, arg) + Fix(lmp, narg, arg) { if (narg != 4) error->all(FLERR,"Illegal fix integration/spin command"); @@ -68,9 +73,11 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : // error checks if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); - + magpair_flag = 0; exch_flag = dmi_flag = me_flag = 0; + magforce_flag = 0; zeeman_flag = aniso_flag = 0; + maglangevin_flag = 0; tdamp_flag = temp_flag = 0; lockpairspin = NULL; @@ -96,11 +103,25 @@ FixIntegrationSpin::~FixIntegrationSpin(){ /* ---------------------------------------------------------------------- */ +int FixIntegrationSpin::setmask() +{ + int mask = 0; + mask |= INITIAL_INTEGRATE; + mask |= FINAL_INTEGRATE; + return mask; +} + +/* ---------------------------------------------------------------------- */ + void FixIntegrationSpin::init() { - FixNVE::init(); + //FixNVE::init(); + // set timesteps + dtv = update->dt; + dtf = 0.5 * update->dt * force->ftm2v; dts = update->dt; + memory->create(xi,3,"integrations:xi"); memory->create(sec,3,"integrations:sec"); memory->create(rsec,3,"integrations:rsec"); @@ -113,6 +134,7 @@ void FixIntegrationSpin::init() if (strstr(force->pair_style,"pair/spin")) { + magpair_flag = 1; lockpairspin = (PairSpin *) force->pair; } else if (strstr(force->pair_style,"hybrid/overlay")) { PairHybrid *lockhybrid = (PairHybrid *) force->pair; @@ -120,35 +142,48 @@ void FixIntegrationSpin::init() int ipair; for (ipair = 0; ipair < nhybrid_styles; ipair++) { if (strstr(lockhybrid->keywords[ipair],"pair/spin")) { + magpair_flag = 1; lockpairspin = (PairSpin *) lockhybrid->styles[ipair]; } } } else error->all(FLERR,"Illegal fix integration/spin command"); - // check errors, and handle simple hybrid (not overlay) + // check errors, and handle simple hybrid (not overlay), and no pair/spin interaction int iforce; - for (iforce = 0; iforce < modify->nfix; iforce++) - if (strstr(modify->fix[iforce]->style,"force/spin")) break; - lockforcespin = (FixForceSpin *) modify->fix[iforce]; + for (iforce = 0; iforce < modify->nfix; iforce++) { + if (strstr(modify->fix[iforce]->style,"force/spin")) { + magforce_flag = 1; + lockforcespin = (FixForceSpin *) modify->fix[iforce]; + } + } - for (iforce = 0; iforce < modify->nfix; iforce++) - if (strstr(modify->fix[iforce]->style,"langevin/spin")) break; - locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; + for (iforce = 0; iforce < modify->nfix; iforce++) { + if (strstr(modify->fix[iforce]->style,"langevin/spin")) { + maglangevin_flag = 1; + locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; + } + } - // set flags for the different magnetic interactions - if (lockpairspin->exch_flag == 1) exch_flag = 1; - if (lockpairspin->dmi_flag == 1) dmi_flag = 1; - if (lockpairspin->me_flag == 1) me_flag = 1; + // set flags for the different magnetic interactionsi + if (magpair_flag) { + if (lockpairspin->exch_flag == 1) exch_flag = 1; + if (lockpairspin->dmi_flag == 1) dmi_flag = 1; + if (lockpairspin->me_flag == 1) me_flag = 1; + } - if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1; - if (lockforcespin->aniso_flag == 1) aniso_flag = 1; + if (magforce_flag) { + if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1; + if (lockforcespin->aniso_flag == 1) aniso_flag = 1; + } - if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1; - if (locklangevinspin->temp_flag == 1) temp_flag = 1; + if (maglangevin_flag) { + if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1; + if (locklangevinspin->temp_flag == 1) temp_flag = 1; + } // perform the sectoring if mpi integration - if (mpi_flag == 1) sectoring(); + if (mpi_flag) sectoring(); } @@ -171,11 +206,15 @@ void FixIntegrationSpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; + printf("before mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]); + // compute and add magneto-mech. force - if (exch_flag) { - lockpairspin->compute_magnetomech(0,vflag); + if (magpair_flag == 1) { + if (exch_flag) lockpairspin->compute_magnetomech(0,vflag); } + printf("after mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]); + // update half v all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -263,7 +302,7 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) const int newton_pair = force->newton_pair; // add test here - if (exch_flag == 1 || dmi_flag == 1 || me_flag == 1 ) { + if (magpair_flag) { inum = lockpairspin->list->inum; ilist = lockpairspin->list->ilist; numneigh = lockpairspin->list->numneigh; @@ -286,9 +325,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) // force computation for spin i i = ilist[ii]; - // clear atom i - fm[i][0] = fm[i][1] = fm[i][2] = 0.0; - spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; @@ -316,50 +352,54 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) itype = type[ii]; jtype = type[j]; - if (exch_flag) { - cut_ex_2 = (lockpairspin->cut_spin_exchange[itype][jtype])*(lockpairspin->cut_spin_exchange[itype][jtype]); - if (rsq <= cut_ex_2) { - lockpairspin->compute_exchange(i,j,rsq,fmi,fmj,spi,spj); - } - } - - if (dmi_flag) { - cut_dmi_2 = (lockpairspin->cut_spin_dmi[itype][jtype])*(lockpairspin->cut_spin_dmi[itype][jtype]); - if (rsq <= cut_dmi_2) { - lockpairspin->compute_dmi(i,j,fmi,fmj,spi,spj); - } - } - - if (me_flag) { - cut_me_2 = (lockpairspin->cut_spin_me[itype][jtype])*(lockpairspin->cut_spin_me[itype][jtype]); - if (rsq <= cut_me_2) { - lockpairspin->compute_me(i,j,fmi,fmj,spi,spj); - } - } - - } - - // post force - if (zeeman_flag) { - lockforcespin->compute_zeeman(i,fmi); - } - - if (aniso_flag) { - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - lockforcespin->compute_anisotropy(i,spi,fmi); - } - - if (tdamp_flag) { - locklangevinspin->add_tdamping(spi,fmi); - } - - if (temp_flag) { - locklangevinspin->add_temperature(fmi); + if (magpair_flag) { // mag. pair inter. + double temp_cut; + if (exch_flag) { // exchange + temp_cut = lockpairspin->cut_spin_exchange[itype][jtype]; + cut_ex_2 = temp_cut*temp_cut; + if (rsq <= cut_ex_2) { + lockpairspin->compute_exchange(i,j,rsq,fmi,fmj,spi,spj); + } + } + if (dmi_flag) { // dmi + temp_cut = lockpairspin->cut_spin_dmi[itype][jtype]; + cut_dmi_2 = temp_cut*temp_cut; + if (rsq <= cut_dmi_2) { + lockpairspin->compute_dmi(i,j,fmi,fmj,spi,spj); + } + } + if (me_flag) { // me + temp_cut = lockpairspin->cut_spin_me[itype][jtype]; + cut_me_2 = temp_cut*temp_cut; + if (rsq <= cut_me_2) { + lockpairspin->compute_me(i,j,fmi,fmj,spi,spj); + } + } + } } - - // replace the magnetic force by its new value + + if (magforce_flag) { // mag. forces + if (zeeman_flag) { // zeeman + lockforcespin->compute_zeeman(i,fmi); + } + if (aniso_flag) { // aniso + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + lockforcespin->compute_anisotropy(i,spi,fmi); + } + } + + if (maglangevin_flag) { // mag. langevin + if (tdamp_flag) { // trans. damping + locklangevinspin->add_tdamping(spi,fmi); + } + if (temp_flag) { // temp. + locklangevinspin->add_temperature(fmi); + } + } + + // replace the mag. force i by its new value fm[i][0] = fmi[0]; fm[i][1] = fmi[1]; fm[i][2] = fmi[2]; @@ -397,7 +437,7 @@ void FixIntegrationSpin::sectoring() nsectors = sec[0]*sec[1]*sec[2]; if (mpi_flag == 1 && nsectors != 8) - error->all(FLERR,"System too small for sectoring operation"); + error->all(FLERR,"Illegal sectoring operation"); rsec[0] = rsx; rsec[1] = rsy; @@ -406,17 +446,6 @@ void FixIntegrationSpin::sectoring() if (sec[1] == 2) rsec[1] = rsy/2.0; if (sec[2] == 2) rsec[2] = rsz/2.0; - /* - if (2.0 * rv >= rsx && sec[0] >= 2) - error->all(FLERR,"Illegal number of sectors"); - - if (2.0 * rv >= rsy && sec[1] >= 2) - error->all(FLERR,"Illegal number of sectors"); - - if (2.0 * rv >= rsz && sec[2] >= 2) - error->all(FLERR,"Illegal number of sectors"); -*/ - } /* ---------------------------------------------------------------------- */ @@ -501,9 +530,9 @@ void FixIntegrationSpin::final_integrate() int *type = atom->type; int *mask = atom->mask; - // compute and add exchange magneto-mech. force - if (exch_flag) { - lockpairspin->compute_magnetomech(0,0); + // compute and add magneto-mech. force + if (magpair_flag == 1) { + if (exch_flag) lockpairspin->compute_magnetomech(0,0); } // update half v for all particles diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index ff85dedc03..96f0035919 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -17,43 +17,57 @@ FixStyle(integration/spin,FixIntegrationSpin) #else -#ifndef LMP_FIX_NVE_SPIN_H -#define LMP_FIX_NVE_SPIN_H +#ifndef LMP_FIX_INTEGRATION_SPIN_H +#define LMP_FIX_INTEGRATION_SPIN_H -#include "fix_nve.h" +#include "fix.h" namespace LAMMPS_NS { -class FixIntegrationSpin : public FixNVE { +class FixIntegrationSpin : public Fix { public: FixIntegrationSpin(class LAMMPS *, int, char **); virtual ~FixIntegrationSpin(); + int setmask(); void init(); virtual void initial_integrate(int); - void AdvanceSingleSpin(int, double, double **, double **); virtual void final_integrate(); - void ComputeInteractionsSpin(int); - void sectoring(); + // compute and advance single spin + void ComputeInteractionsSpin(int); + void AdvanceSingleSpin(int, double, double **, double **); + + // sectoring operations + void sectoring(); int coords2sector(double *); protected: int extra, mpi_flag; - double dts; + + // vel., force, and spin timesteps + double dtv,dtf,dts; + // mag. interaction flags + int magpair_flag; int exch_flag, dmi_flag, me_flag; + int magforce_flag; int zeeman_flag, aniso_flag; + int maglangevin_flag; int tdamp_flag, temp_flag; + // pointers to mag. interaction classes class PairHybrid *lockhybrid; class PairSpin *lockpairspin; class FixForceSpin *lockforcespin; class FixLangevinSpin *locklangevinspin; - double *spi, *spj, *fmi, *fmj; //Temp var. + // temporary variables double *xi; + double *spi, *spj; + double *fmi, *fmj; + // sectoring variables int nsectors; int *sec, *seci; double *rsec; @@ -67,27 +81,19 @@ class FixIntegrationSpin : public FixNVE { /* ERROR/WARNING messages: -E: Illegal ... command +E: Illegal fix integration/spin command -Self-explanatory. Check the input script syntax and compare to the +Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Fix nve/sphere requires atom style sphere +E: Fix integration/spin requires spin attribute mumag -Self-explanatory. +An atom/spin style with this attribute is needed. -E: Fix nve/sphere update dipole requires atom attribute mu - -An atom style with this attribute is needed. - -E: Fix nve/sphere requires extended particles - -This fix can only be used for particles of a finite size. - -E: Fix nve/sphere dlm must be used with update dipole - -The DLM algorithm can only be used in conjunction with update dipole. +E: Illegal sectoring operation +The number of processes does not match the size of the system. +See the documentation of the sectoring method. */ diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 53caa7391e..4f59f8f4d7 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -12,8 +12,8 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: Carolyn Phillips (U Mich), reservoir energy tally - Aidan Thompson (SNL) GJF formulation + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) ------------------------------------------------------------------------- */ #include @@ -51,7 +51,7 @@ using namespace MathConst; FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), id_temp(NULL), random(NULL) { - if (narg != 7) error->all(FLERR,"Illegal fix langevin/spin command"); + if (narg != 7) error->all(FLERR,"Illegal langevin/spin command"); dynamic_group_allow = 1; scalar_flag = 1; @@ -65,7 +65,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : seed = force->inumeric(FLERR,arg[6]); if (alpha_t < 0.0) { - error->all(FLERR,"Illegal fix/langevin/spin command"); + error->all(FLERR,"Illegal langevin/spin command"); } else if (alpha_t == 0.0) { tdamp_flag = 0; } else { @@ -73,7 +73,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : } if (alpha_l < 0.0) { - error->all(FLERR,"Illegal fix/langevin/spin command"); + error->all(FLERR,"Illegal langevin/spin command"); } else if (alpha_l == 0.0) { ldamp_flag = 0; } else { @@ -81,7 +81,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : } if (temp < 0.0) { - error->all(FLERR,"Illegal fix/langevin/spin command"); + error->all(FLERR,"Illegal langevin/spin command"); } else if (temp == 0.0) { temp_flag = 0; } else { @@ -201,8 +201,9 @@ void FixLangevinSpin::add_tdamping(double *spi, double *fmi) double cpx = fmi[1]*spi[2] - fmi[2]*spi[1]; double cpy = fmi[2]*spi[0] - fmi[0]*spi[2]; double cpz = fmi[0]*spi[1] - fmi[1]*spi[0]; - - fmi[0] -= alpha_t*cpx;//Taking the damping value away + + // taking away the transverse damping + fmi[0] -= alpha_t*cpx; fmi[1] -= alpha_t*cpy; fmi[2] -= alpha_t*cpz; } @@ -212,7 +213,8 @@ void FixLangevinSpin::add_temperature(double *fmi) { //#define GAUSSIAN_R #if defined GAUSSIAN_R - double rx = sigma*random->gaussian();//Drawing random dist + // drawing gausian random dist + double rx = sigma*random->gaussian(); double ry = sigma*random->gaussian(); double rz = sigma*random->gaussian(); #else @@ -221,11 +223,13 @@ void FixLangevinSpin::add_temperature(double *fmi) double rz = sigma*(random->uniform() - 0.5); #endif - fmi[0] += rx;//Adding random field + // adding the random field + fmi[0] += rx; fmi[1] += ry; fmi[2] += rz; - - fmi[0] *= Gil_factor;//Multiplying by Gilbert's prefactor + + // adding Gilbert's prefactor + fmi[0] *= Gil_factor; fmi[1] *= Gil_factor; fmi[2] *= Gil_factor; diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index a6b9bc5df3..2fe6c6fab5 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -33,15 +33,19 @@ class FixLangevinSpin : public Fix { void setup(int); virtual void post_force(int); void post_force_respa(int, int, int); + // add transverse damping and temperature void add_tdamping(double *, double *); void add_temperature(double *); + // associated flags int tdamp_flag, ldamp_flag, temp_flag; protected: double *spi, *fmi; - double alpha_t, alpha_l; //Transverse and long. damping value - double dts,temp,D,sigma;//timestep, temp, noise - double Gil_factor;//Gilbert's prefactor + // transverse and longitudinal damping coeff. + double alpha_t, alpha_l; + // timestep, temperature, noise intensity + double dts,temp,D,sigma; + double Gil_factor; char *id_temp; class Compute *temperature; @@ -60,7 +64,7 @@ class FixLangevinSpin : public Fix { /* ERROR/WARNING messages: -E: Illegal ... command +E: Illegal langevin/spin command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index 689e3f8844..b62fd867de 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -11,6 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + #include #include #include @@ -48,9 +53,10 @@ PairSpin::~PairSpin() memory->destroy(setflag); memory->destroy(cut_spin_exchange); - memory->destroy(J_1); - memory->destroy(J_2); - memory->destroy(J_2); + memory->destroy(J1_mag); + memory->destroy(J1_mech); + memory->destroy(J2); + memory->destroy(J3); memory->destroy(cut_spin_dmi); memory->destroy(DM); @@ -70,6 +76,7 @@ PairSpin::~PairSpin() memory->destroy(fj); memory->destroy(fmi); memory->destroy(fmj); + memory->destroy(del); memory->destroy(cutsq); } @@ -85,7 +92,7 @@ void PairSpin::compute_magnetomech(int eflag, int vflag) double xtmp,ytmp,ztmp; double fix,fiy,fiz,fjx,fjy,fjz; double cut_ex_2,cut_dmi_2,cut_me_2; - double rsq,rd,delx,dely,delz; + double rsq,rd; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; @@ -119,21 +126,21 @@ void PairSpin::compute_magnetomech(int eflag, int vflag) spi[1] = sp[i][1]; spi[2] = sp[i][2]; - //Loop on Neighbors + // loop on neighbors for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; spj[0] = sp[j][0]; spj[1] = sp[j][1]; spj[2] = sp[j][2]; - fi[0] = fi[1] = fi[2] = 0.0; fj[0] = fj[1] = fj[2] = 0.0; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance + del[0] = del[1] = del[2] = 0.0; + + del[0] = x[j][0] - xtmp; + del[1] = x[j][1] - ytmp; + del[2] = x[j][2] - ztmp; + rsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; //square or inter-atomic distance itype = type[i]; jtype = type[j]; @@ -141,7 +148,7 @@ void PairSpin::compute_magnetomech(int eflag, int vflag) if (exch_flag) { cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; if (rsq <= cut_ex_2) { - compute_exchange_mech(i,j,rsq,fi,fj,spi,spj); + compute_exchange_mech(i,j,rsq,del,fi,fj,spi,spj); } } @@ -204,7 +211,7 @@ void PairSpin::compute(int eflag, int vflag) spi[1] = sp[i][1]; spi[2] = sp[i][2]; - //Loop on Neighbors + // loop on neighbors for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; @@ -218,25 +225,27 @@ void PairSpin::compute(int eflag, int vflag) delx = xtmp - x[j][0]; dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance + // square or inter-atomic distance + rsq = delx*delx + dely*dely + delz*delz; + itype = type[i]; jtype = type[j]; - //Exchange interaction + // exchange interaction if (exch_flag) { cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; if (rsq <= cut_ex_2) { compute_exchange(i,j,rsq,fmi,fmj,spi,spj); } } - //DM interaction + // dm interaction if (dmi_flag){ cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; if (rsq <= cut_dmi_2){ compute_dmi(i,j,fmi,fmj,spi,spj); } } - //ME interaction + // me interaction if (me_flag){ cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; if (rsq <= cut_me_2){ @@ -249,12 +258,12 @@ void PairSpin::compute(int eflag, int vflag) fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - fm[j][0] += fmj[0]; - fm[j][1] += fmj[1]; - fm[j][2] += fmj[2]; - } + fm[j][0] += fmj[0]; + fm[j][1] += fmj[1]; + fm[j][2] += fmj[2]; } - } + } + } if (vflag_fdotr) virial_fdotr_compute(); } @@ -264,14 +273,13 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double * { int *type = atom->type; int itype, jtype; - //double dmix,dmiy,dmiz; double Jex, ra; itype = type[i]; jtype = type[j]; - ra = rsq/J_3[itype][jtype]/J_3[itype][jtype]; - Jex = 4.0*J_1[itype][jtype]*ra; - Jex *= (1.0-J_2[itype][jtype]*ra); + ra = rsq/J3[itype][jtype]/J3[itype][jtype]; + Jex = 4.0*J1_mag[itype][jtype]*ra; + Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); fmi[0] += Jex*spj[0]; @@ -285,29 +293,29 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double * } /* ---------------------------------------------------------------------- */ -void PairSpin::compute_exchange_mech(int i, int j, double rsq, double *fmi, double *fmj, double *spi, double *spj) +void PairSpin::compute_exchange_mech(int i, int j, double rsq, double *del, double *fi, double *fj, double *spi, double *spj) { int *type = atom->type; int itype, jtype; - //double dmix,dmiy,dmiz; - double Jex_mech, ra, rr; + double Jex, Jex_mech, ra, rr; itype = type[i]; jtype = type[j]; - - ra = rsq/J_3[itype][jtype]/J_3[itype][jtype]; - rr = sqrt(rsq)/J_3[itype][jtype]/J_3[itype][jtype]; - Jex_mech = 1.0-2.0*J_2[itype][jtype]*ra; - Jex_mech -= ra*(1.0-J_2[itype][jtype]*ra); - Jex_mech *= 8.0*J_1[itype][jtype]*rr*exp(-ra); + Jex = J1_mech[itype][jtype]; + ra = rsq/J3[itype][jtype]/J3[itype][jtype]; + rr = sqrt(rsq)/J3[itype][jtype]/J3[itype][jtype]; - fi[0] += Jex_mech*spi[0]*spj[0]; - fi[1] += Jex_mech*spi[1]*spj[1]; - fi[2] += Jex_mech*spi[2]*spj[2]; + Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); + Jex_mech *= 8.0*Jex*rr*exp(-ra); + Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + fi[0] += Jex_mech*del[0]; + fi[1] += Jex_mech*del[1]; + fi[2] += Jex_mech*del[2]; - fj[0] += Jex_mech*spi[0]*spj[0]; - fj[1] += Jex_mech*spi[1]*spj[1]; - fj[2] += Jex_mech*spi[2]*spj[2]; + fj[0] -= Jex_mech*del[0]; + fj[1] -= Jex_mech*del[1]; + fj[2] -= Jex_mech*del[2]; } @@ -386,9 +394,10 @@ void PairSpin::allocate() setflag[i][j] = 0; memory->create(cut_spin_exchange,n+1,n+1,"pair:cut_spin_exchange"); - memory->create(J_1,n+1,n+1,"pair:J_1"); - memory->create(J_2,n+1,n+1,"pair:J_2"); - memory->create(J_3,n+1,n+1,"pair:J_3"); + memory->create(J1_mag,n+1,n+1,"pair:J1_mag"); + memory->create(J1_mech,n+1,n+1,"pair:J1_mech"); + memory->create(J2,n+1,n+1,"pair:J2"); + memory->create(J3,n+1,n+1,"pair:J3"); memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi"); memory->create(DM,n+1,n+1,"pair:DM"); @@ -404,10 +413,11 @@ void PairSpin::allocate() memory->create(spi,3,"pair:spi"); memory->create(spj,3,"pair:spj"); - memory->create(fi,3,"pair:fmi"); - memory->create(fj,3,"pair:fmj"); + memory->create(fi,3,"pair:fi"); + memory->create(fj,3,"pair:fj"); memory->create(fmi,3,"pair:fmi"); memory->create(fmj,3,"pair:fmj"); + memory->create(del,3,"pair:del"); memory->create(cutsq,n+1,n+1,"pair:cutsq"); @@ -461,17 +471,18 @@ void PairSpin::coeff(int narg, char **arg) force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); const double rij = force->numeric(FLERR,arg[3]); - const double J1 = (force->numeric(FLERR,arg[4]))/hbar; - const double J2 = force->numeric(FLERR,arg[5]); - const double J3 = force->numeric(FLERR,arg[6]); + const double j1 = (force->numeric(FLERR,arg[4])); + const double j2 = force->numeric(FLERR,arg[5]); + const double j3 = force->numeric(FLERR,arg[6]); int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { cut_spin_exchange[i][j] = rij; - J_1[i][j] = J1; - J_2[i][j] = J2; - J_3[i][j] = J3; + J1_mag[i][j] = j1/hbar; + J1_mech[i][j] = j1; + J2[i][j] = j2; + J3[i][j] = j3; setflag[i][j] = 1; count++; } @@ -592,9 +603,10 @@ void PairSpin::write_restart(FILE *fp) fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { if (exch_flag){ - fwrite(&J_1[i][j],sizeof(double),1,fp); - fwrite(&J_2[i][j],sizeof(double),1,fp); - fwrite(&J_3[i][j],sizeof(double),1,fp); + fwrite(&J1_mag[i][j],sizeof(double),1,fp); + fwrite(&J1_mech[i][j],sizeof(double),1,fp); + fwrite(&J2[i][j],sizeof(double),1,fp); + fwrite(&J3[i][j],sizeof(double),1,fp); fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); } if (dmi_flag) { @@ -633,14 +645,16 @@ void PairSpin::read_restart(FILE *fp) MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&J_1[i][j],sizeof(double),1,fp); - fread(&J_2[i][j],sizeof(double),1,fp); - fread(&J_2[i][j],sizeof(double),1,fp); + fread(&J1_mag[i][j],sizeof(double),1,fp); + fread(&J1_mech[i][j],sizeof(double),1,fp); + fread(&J2[i][j],sizeof(double),1,fp); + fread(&J2[i][j],sizeof(double),1,fp); fread(&cut_spin_exchange[i][j],sizeof(double),1,fp); } - MPI_Bcast(&J_1[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&J_2[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&J_3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J3[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world); } } diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 36469d5acf..7ef78f2767 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -41,7 +41,7 @@ class PairSpin : public Pair { void read_restart_settings(FILE *); void compute_exchange(int, int, double, double *, double *,double *, double *); - void compute_exchange_mech(int, int, double, double *, double *,double *, double *); + void compute_exchange_mech(int, int, double, double *, double *, double *,double *, double *); void compute_dmi(int, int, double *, double *, double *, double *); void compute_me(int, int, double *, double *, double *, double *); @@ -56,18 +56,19 @@ class PairSpin : public Pair { double **cut_spin_me; // cutoff distance me protected: - double **J_1, **J_2, **J_3; // exchange coeffs Jij - // J1 in eV, J2 adim and J3 in Ang - double **DM; - double **v_dmx, **v_dmy, **v_dmz;// DMI coeffs - // DM int. in eV, v direction + double **J1_mag, **J1_mech; // exchange coeffs Jij + double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang - double **ME; // ME in eV - double **v_mex, **v_mey, **v_mez;// ME direction + double **DM; // dmi coeff in eV + double **v_dmx, **v_dmy, **v_dmz;// dmi direction - double *spi, *spj; + double **ME; // me coeff in eV + double **v_mex, **v_mey, **v_mez;// me direction + + double *spi, *spj; // temp. spin vals. in compute double *fi, *fj; // temp. mech. forces in compute double *fmi, *fmj; // temp. mag. forces in compute + double *del; // inter atomic distances void allocate(); }; @@ -79,7 +80,7 @@ class PairSpin : public Pair { /* ERROR/WARNING messages: -E: Incorrect args in pair_style command +E: Incorrect args in pair_spin command Self-explanatory. From 54832a8fe46e7d28bdf06a886ea29343dd5d4645 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 14 Sep 2017 16:16:33 -0600 Subject: [PATCH 022/158] Commit Julien 09/14/17 - Changes and corrections in the computation of the energy - Issue with newton_pair in the compute of pair --- in.co_magnetomech | 18 ++-- src/SPIN/compute_spin.cpp | 8 +- src/SPIN/fix_force_spin.cpp | 12 ++- src/SPIN/fix_force_spin.h | 1 + src/SPIN/fix_integration_spin.cpp | 16 ++-- src/SPIN/pair_spin.cpp | 142 ++++++++++-------------------- src/SPIN/pair_spin.h | 10 +-- 7 files changed, 84 insertions(+), 123 deletions(-) diff --git a/in.co_magnetomech b/in.co_magnetomech index 40a6d37a2c..bbe9e3fb83 100644 --- a/in.co_magnetomech +++ b/in.co_magnetomech @@ -35,7 +35,7 @@ lattice fcc 3.54 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 5.0 0.0 5.0 0.0 5.0 +region box block 0.0 2.0 0.0 2.0 0.0 2.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box @@ -53,8 +53,8 @@ create_atoms 1 box mass 1 1.0 #set group all mass 1.0 #Setting spins orientation and moment -#set group all spin/random 11 1.72 -set group all spin 1.72 1.0 0.0 0.0 +set group all spin/random 11 1.72 +#set group all spin 1.72 0.0 0.0 1.0 #Magneto-mechanic interactions for bulk fcc Cobalt pair_style hybrid/overlay eam/alloy pair/spin 4.0 @@ -77,7 +77,7 @@ neigh_modify every 1 check no delay 0 #Magnetic field fix #Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 +fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 #fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 @@ -86,10 +86,10 @@ fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 #fix 2 all langevin/spin 1.0 0.1 0.0 21 -fix 2 all langevin/spin 0.1 0.01 0.0 21 +fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all integration/spin mpi +fix 3 all integration/spin serial #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm @@ -111,10 +111,12 @@ timestep 0.0001 #######run######## ################## +thermo 500 + #Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 100 dump_spin_MM.lammpstrj type x y z spx spy spz +dump 1 all custom 10 dump_spin_MM.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 50000 +run 100000 #run 1 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 140d6ce8ce..d0187142ce 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -100,9 +100,9 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - magenergy += mumag[i]*sp[i][0]*fm[i][0]; - magenergy += mumag[i]*sp[i][1]*fm[i][1]; - magenergy += mumag[i]*sp[i][2]*fm[i][2]; + magenergy += sp[i][0]*fm[i][0]; + magenergy += sp[i][1]*fm[i][1]; + magenergy += sp[i][2]*fm[i][2]; tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; @@ -113,7 +113,7 @@ void ComputeSpin::compute_vector() } else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); } - + MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&magenergy,&magenergytot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index 9791d622a0..9b2012831f 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -50,7 +50,9 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a // 7 arguments for a force/spin fix command: //(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) - //Magnetic interactions only coded for cartesian coordinates + // magnetic interactions coded for cartesian coordinates + + hbar = force->hplanck/MY_2PI; dynamic_group_allow = 1; scalar_flag = 1; @@ -200,6 +202,9 @@ void FixForceSpin::post_force(int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; + emag -= mumag[i]*spi[0]*fmi[0]; + emag -= mumag[i]*spi[1]*fmi[1]; + emag -= mumag[i]*spi[2]*fmi[2]; } } @@ -214,6 +219,8 @@ double *mumag = atom->mumag; fmi[2] += mumag[i]*zmag; } +/* ---------------------------------------------------------------------- */ + void FixForceSpin::compute_anisotropy(int i, double * spi, double *fmi) { double scalar = Kax*spi[0] + Kay*spi[1] + Kaz*spi[2]; @@ -255,5 +262,8 @@ double FixForceSpin::compute_scalar() MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world); eflag = 1; } + + emag *= hbar; + return emag_all; } diff --git a/src/SPIN/fix_force_spin.h b/src/SPIN/fix_force_spin.h index a31e2f888c..57d4126f86 100644 --- a/src/SPIN/fix_force_spin.h +++ b/src/SPIN/fix_force_spin.h @@ -46,6 +46,7 @@ class FixForceSpin : public Fix { double xmag, ymag, zmag; // temp. force variables double degree2rad; + double hbar; int ilevel_respa; int time_origin; int eflag; diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index b09aabac05..504f789c19 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -206,14 +206,14 @@ void FixIntegrationSpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; - printf("before mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]); +// printf("before mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]); // compute and add magneto-mech. force - if (magpair_flag == 1) { - if (exch_flag) lockpairspin->compute_magnetomech(0,vflag); - } +// if (magpair_flag == 1) { +// if (exch_flag) lockpairspin->compute_magnetomech(0,vflag); +// } - printf("after mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]); +// printf("after mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]); // update half v all particles for (int i = 0; i < nlocal; i++) { @@ -531,9 +531,9 @@ void FixIntegrationSpin::final_integrate() int *mask = atom->mask; // compute and add magneto-mech. force - if (magpair_flag == 1) { - if (exch_flag) lockpairspin->compute_magnetomech(0,0); - } +// if (magpair_flag == 1) { +// if (exch_flag) lockpairspin->compute_magnetomech(0,0); +// } // update half v for all particles for (int i = 0; i < nlocal; i++) { diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index b62fd867de..e4e8e2e15a 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -39,10 +39,15 @@ using namespace MathConst; PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) { + hbar = force->hplanck/MY_2PI; + + newton_pair_spin = 0; // no newton pair for now single_enable = 0; exch_flag = 0; dmi_flag = 0; me_flag = 0; + + no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ @@ -82,92 +87,6 @@ PairSpin::~PairSpin() } } - -/* ---------------------------------------------------------------------- */ - -void PairSpin::compute_magnetomech(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itype,jtype; - double evdwl,ecoul; - double xtmp,ytmp,ztmp; - double fix,fiy,fiz,fjx,fjy,fjz; - double cut_ex_2,cut_dmi_2,cut_me_2; - double rsq,rd; - int *ilist,*jlist,*numneigh,**firstneigh; - - evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; - - double **x = atom->x; - double **f = atom->f; - double *mumag = atom->mumag; - double **sp = atom->sp; - int *type = atom->type; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // pair magneto-mechanics interactions - // loop over neighbors of my atoms - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - // loop on neighbors - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - fi[0] = fi[1] = fi[2] = 0.0; - fj[0] = fj[1] = fj[2] = 0.0; - del[0] = del[1] = del[2] = 0.0; - - del[0] = x[j][0] - xtmp; - del[1] = x[j][1] - ytmp; - del[2] = x[j][2] - ztmp; - rsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; //square or inter-atomic distance - itype = type[i]; - jtype = type[j]; - - // mech. exchange interaction - if (exch_flag) { - cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; - if (rsq <= cut_ex_2) { - compute_exchange_mech(i,j,rsq,del,fi,fj,spi,spj); - } - } - - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - - // think about this sign, - or + ? - if (newton_pair || j < nlocal) { - f[j][0] += fj[0]; - f[j][1] += fj[1]; - f[j][2] += fj[2]; - } - } - } - - if (vflag_fdotr) virial_fdotr_compute(); -} - /* ---------------------------------------------------------------------- */ void PairSpin::compute(int eflag, int vflag) @@ -175,16 +94,19 @@ void PairSpin::compute(int eflag, int vflag) int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl,ecoul; double xtmp,ytmp,ztmp; + double fix,fiy,fiz,fjx,fjy,fjz; double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; - double cut_ex_2,cut_dmi_2,cut_me_2; - double rsq,rd,delx,dely,delz; + double cut_ex_2,cut_dmi_2,cut_me_2,cut_spin_pair_global2; + double rsq,rd; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; + cut_spin_pair_global2 = cut_spin_pair_global*cut_spin_pair_global; double **x = atom->x; + double **f = atom->f; double **fm = atom->fm; double *mumag = atom->mumag; double **sp = atom->sp; @@ -209,7 +131,7 @@ void PairSpin::compute(int eflag, int vflag) jnum = numneigh[i]; spi[0] = sp[i][0]; spi[1] = sp[i][1]; - spi[2] = sp[i][2]; + spi[2] = sp[i][2]; // loop on neighbors for (jj = 0; jj < jnum; jj++) { @@ -219,14 +141,18 @@ void PairSpin::compute(int eflag, int vflag) spj[1] = sp[j][1]; spj[2] = sp[j][2]; + fi[0] = fi[1] = fi[2] = 0.0; + fj[0] = fj[1] = fj[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; fmj[0] = fmj[1] = fmj[2] = 0.0; + del[0] = del[1] = del[2] = 0.0; - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - // square or inter-atomic distance - rsq = delx*delx + dely*dely + delz*delz; + del[0] = x[j][0] - xtmp; + del[1] = x[j][1] - ytmp; + del[2] = x[j][2] - ztmp; + + // square of inter-atomic distance + rsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; itype = type[i]; jtype = type[j]; @@ -236,6 +162,7 @@ void PairSpin::compute(int eflag, int vflag) cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; if (rsq <= cut_ex_2) { compute_exchange(i,j,rsq,fmi,fmj,spi,spj); + compute_exchange_mech(i,j,rsq,del,fi,fj,spi,spj); } } // dm interaction @@ -253,15 +180,35 @@ void PairSpin::compute(int eflag, int vflag) } } + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - if (newton_pair || j < nlocal) { + /* if (newton_pair || j < nlocal) {*/ + if (newton_pair_spin) { + f[j][0] += fj[0]; + f[j][1] += fj[1]; + f[j][2] += fj[2]; fm[j][0] += fmj[0]; fm[j][1] += fmj[1]; fm[j][2] += fmj[2]; } + + if (eflag) { + if (rsq <= cut_spin_pair_global2) { + evdwl -= mumag[i]*spi[0]*fmi[0]; + evdwl -= mumag[i]*spi[1]*fmi[1]; + evdwl -= mumag[i]*spi[2]*fmi[2]; + } + } + + evdwl *= hbar; + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],del[0],del[1],del[2]); } } @@ -289,7 +236,7 @@ void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double * fmj[0] += Jex*spi[0]; fmj[1] += Jex*spi[1]; fmj[2] += Jex*spi[2]; - + } /* ---------------------------------------------------------------------- */ @@ -639,7 +586,7 @@ void PairSpin::read_restart(FILE *fp) int i,j; int me = comm->me; - for (i = 1; i <= atom->ntypes; i++) + for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); @@ -658,6 +605,7 @@ void PairSpin::read_restart(FILE *fp) MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world); } } + } } diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 7ef78f2767..f73be7d466 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -29,7 +29,6 @@ class PairSpin : public Pair { PairSpin(class LAMMPS *); virtual ~PairSpin(); virtual void compute(int, int); - virtual void compute_magnetomech(int, int); void settings(int, char **); void coeff(int, char **); void init_style(); @@ -45,9 +44,7 @@ class PairSpin : public Pair { void compute_dmi(int, int, double *, double *, double *, double *); void compute_me(int, int, double *, double *, double *, double *); - //Test for seq. integ. - //protected: - int exch_flag,dmi_flag,me_flag; + int exch_flag, dmi_flag, me_flag; double cut_spin_pair_global; double cut_spin_dipolar_global; @@ -55,7 +52,10 @@ class PairSpin : public Pair { double **cut_spin_dmi; // cutoff distance dmi double **cut_spin_me; // cutoff distance me - protected: + protected: + int newton_pair_spin; + double hbar; + double **J1_mag, **J1_mech; // exchange coeffs Jij double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang From 72d9795d7f5770ebec94b1198cc97701acf4e60e Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 19 Oct 2017 09:33:09 -0600 Subject: [PATCH 023/158] Commit Julien 10/19/2017 - New files for the pair interactions - New files for the documentation - Spin orbit coupling via Neel approach --- doc/src/compute_spin.txt | 63 + doc/src/fix_force_spin.txt | 82 + doc/src/fix_integration_spin.txt | 65 + doc/src/fix_langevin_spin.txt | 91 + doc/src/pair_spin.txt | 90 + doc/utils/txt2html/txt2html | Bin 0 -> 68760 bytes in.co_magnetomech | 70 +- src/SPIN/compute_spin.cpp | 15 +- src/SPIN/fix_force_spin.cpp | 62 +- src/SPIN/fix_force_spin.h | 9 +- src/SPIN/fix_integration_spin.cpp | 467 +- src/SPIN/fix_integration_spin.h | 9 +- src/SPIN/fix_langevin_spin.cpp | 39 +- src/SPIN/fix_langevin_spin.h | 14 +- src/SPIN/pair_spin_exchange.cpp | 484 + src/SPIN/pair_spin_exchange.h | 89 + src/SPIN/pair_spin_me.cpp | 460 + src/SPIN/pair_spin_me.h | 87 + src/SPIN/pair_spin_soc_dmi.cpp | 444 + src/SPIN/pair_spin_soc_dmi.h | 87 + src/SPIN/pair_spin_soc_landau.cpp | 498 + src/SPIN/pair_spin_soc_landau.h | 89 + src/SPIN/pair_spin_soc_neel.cpp | 498 + src/SPIN/pair_spin_soc_neel.h | 89 + src/eflag | 19343 ++++++++++++++++++++++++++++ src/verlet.cpp | 1 + vmd_nano.vmd | 2 +- 27 files changed, 23060 insertions(+), 187 deletions(-) create mode 100644 doc/src/compute_spin.txt create mode 100644 doc/src/fix_force_spin.txt create mode 100644 doc/src/fix_integration_spin.txt create mode 100644 doc/src/fix_langevin_spin.txt create mode 100644 doc/src/pair_spin.txt create mode 100755 doc/utils/txt2html/txt2html create mode 100755 src/SPIN/pair_spin_exchange.cpp create mode 100755 src/SPIN/pair_spin_exchange.h create mode 100755 src/SPIN/pair_spin_me.cpp create mode 100755 src/SPIN/pair_spin_me.h create mode 100755 src/SPIN/pair_spin_soc_dmi.cpp create mode 100755 src/SPIN/pair_spin_soc_dmi.h create mode 100755 src/SPIN/pair_spin_soc_landau.cpp create mode 100755 src/SPIN/pair_spin_soc_landau.h create mode 100755 src/SPIN/pair_spin_soc_neel.cpp create mode 100755 src/SPIN/pair_spin_soc_neel.h create mode 100644 src/eflag diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt new file mode 100644 index 0000000000..4cef1c0143 --- /dev/null +++ b/doc/src/compute_spin.txt @@ -0,0 +1,63 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute spin command :h3 + +[Syntax:] + +compute ID group-ID spin :pre + +ID, group-ID are documented in "compute"_compute.html command +spin = style name of this compute command + +[Examples:] + +compute out_mag all spin + +[Description:] + +Define a computation that calculates the magnetic quantities for a system +of atoms having spins. + +This compute calculates 6 magnetic quantities. +The three first ones are the x,y and z cooredinates of the total magnetization. +The fourth quantity is the norm of the total magnetization. +The fifth one is referred to as the spin temperature, according +to the work of "(Nurdin)"_#Nurdin1. + +The sixth quantity is the magnetic energy. + + +A simple way to output the results of the compute spin +calculation to a file is to use the "fix ave/time"_fix_ave_time.html +command, for example: + +compute mag all compute/spin +fix outmag all ave/time 1 1 50 c_mag[2] c_mag[3] c_mag[4] c_mag[7] file mag.dat + +[Output info:] + +The array values are "intensive". The array values will be in +metal units ("units"_units.html). + +[Restrictions:] + +The {spin} compute is part of the SPIN package. +This compute is only enabled if LAMMPS was built with this package. +See the "Making LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] none + + +[Default:] none + +:line + +:link(Nurdin1) +[(Nurdin)] Nurdin and Schotte Phys Rev E, 61(4), 3579 (2000) + diff --git a/doc/src/fix_force_spin.txt b/doc/src/fix_force_spin.txt new file mode 100644 index 0000000000..5f4c34ec26 --- /dev/null +++ b/doc/src/fix_force_spin.txt @@ -0,0 +1,82 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix force/spin command :h3 + +[Syntax:] + +fix ID group force/spin style args :pre + +ID, group are documented in "fix"_fix.html command :ulb,l +force/spin = style name of this fix command :l +style = {zeeman} or {aniso} :l + {zeeman} args = H x y z + H = intensity of the magnetic field (in Tesla) + x y z = vector direction of the field + {aniso} args = K x y z + K = intensity of the magnetic anisotropy (in eV) + x y z = vector direction of the anisotropy +:ule + +[Examples:] + +fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 +fix 1 all force/spin aniso 0.001 0.0 0.0 1.0 + + +[Description:] + +Impose a force torque to each magnetic spin in the group. + +Style {zeeman} is used for the simulation of the interaction +between the magnetic spins in the defined group and an external +magnetic field. + +Style {aniso} is used to simulate an easy axis or an easy plane +for the magnetic spins in the defined group. +If K>0, an easy axis is defined, and if K<0, an easy plane is +defined. + +In both cases, x y z impose is the vector direction for the force. +Only the direction of the vector is important; it's length is ignored. + +:line + + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. + +The "fix_modify"_fix_modify.html {energy} option is supported by this +fix to add the gravitational potential energy of the system to the +system's potential energy as part of "thermodynamic +output"_thermo_style.html. + +The "fix_modify"_fix_modify.html {respa} option is supported by this +fix. This allows to set at which level of the "r-RESPA"_run_style.html +integrator the fix is adding its forces. Default is the outermost level. + +This fix computes a global scalar which can be accessed by various +"output commands"_Section_howto.html#howto_15. This scalar is the +gravitational potential energy of the particles in the defined field, +namely mass * (g dot x) for each particles, where x and mass are the +particles position and mass, and g is the gravitational field. The +scalar value calculated by this fix is "extensive". + +No parameter of this fix can be used with the {start/stop} keywords of +the "run"_run.html command. This fix is not invoked during "energy +minimization"_minimize.html. + +[Restrictions:] none + +[Related commands:] + +"atom_style sphere"_atom_style.html, "fix addforce"_fix_addforce.html + +[Default:] none diff --git a/doc/src/fix_integration_spin.txt b/doc/src/fix_integration_spin.txt new file mode 100644 index 0000000000..15840cbfc0 --- /dev/null +++ b/doc/src/fix_integration_spin.txt @@ -0,0 +1,65 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix integration/spin command :h3 + +[Syntax:] + +fix ID group-ID integration/spin style :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +integration/spin = style name of this fix command :l +style = {serial} or {mpi} :l + {serial} value = factor + factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric scale factor as discussed below :pre + {mpi} +:ule + +[Examples:] + +fix 3 all integration/spin serial +fix 1 all integration/spin mpi + +[Description:] + +A Suzuki-Trotter decomposition is applied to the integration of the +spin-lattice system. + +:line + +The {style} value defines if a serial of a parallel +algorithm has to be used for the integration. + +The parallel algorithm uses a sectoring method as +described in . + +:line + +[Restrictions:] + +This fix style can only be used if LAMMPS was built with the +SPIN package. See the "Making LAMMPS"_Section_start.html#start_3 +section for more info on packages. + + +[Related commands:] + +"fix nve"_fix_nve.html, "pair spin"_pair_spin.html, +"compute spin"_compute_spin.html, "fix langevin spin"_fix_langevin_spin.html, + + +[Default:] none + +:line + +:link(Davidchack2) +[(Davidchack)] R.L Davidchack, T.E. Ouldridge, M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). +:link(Miller2) +[(Miller)] T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). +:link(Dunweg3) +[(Dunweg)] B. Dunweg, W. Paul, Int. J. Mod. Phys. C, 2, 817-27 (1991). diff --git a/doc/src/fix_langevin_spin.txt b/doc/src/fix_langevin_spin.txt new file mode 100644 index 0000000000..3b05467e06 --- /dev/null +++ b/doc/src/fix_langevin_spin.txt @@ -0,0 +1,91 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +fix langevin/spin command :h3 + +[Syntax:] + +fix ID group-ID langevin/spin T Tdamp Ldamp seed :pre + +ID, group-ID are documented in "fix"_fix.html command :ulb,l +langevin/spin = style name of this fix command :l +T = desired temperature of the bath (temperature units, K in metal units) :l +Tdamp = transverse magnetic damping parameter (adim) :l +Ldamp = longitudinal magnetic damping parameter (adim) :l +seed = random number seed to use for white noise (positive integer) :l +:ule + +[Examples:] + +fix 2 all langevin/spin 300.0 0.01 0.0 21 :pre + +[Description:] + +Apply a Langevin thermostat as described in "(Mayergoyz)"_#Mayergoyz1 +to the magnetic spins associated to the atoms. +Used with "fix integration spin"_fix_integration_spin.html, this +command performs Brownian dynamics (BD), apply a random torque +and a transverse dissipation to each spin: + +Rand torque = +Transverse dmping = +D is proportional to sqrt(Kb T m / (hbar dt damp)) :pre + + +Note: The random # {seed} must be a positive integer. A Marsaglia random +number generator is used. Each processor uses the input seed to +generate its own unique seed and its own stream of random numbers. +Thus the dynamics of the system will not be identical on two runs on +different numbers of processors. + +:line + +[Restart, fix_modify, output, run start/stop, minimize info:] + +No information about this fix is written to "binary restart +files"_restart.html. Because the state of the random number generator +is not saved in restart files, this means you cannot do "exact" +restarts with this fix, where the simulation continues on the same as +if no restart had taken place. However, in a statistical sense, a +restarted simulation should produce the same behavior. + +This fix is not invoked during "energy minimization"_minimize.html. + +[Restrictions:] + +The {langevin/spin} fix is part of the SPIN package. +These styles are only enabled if LAMMPS was built with this package. +See the "Making LAMMPS"_Section_start.html#start_3 section for more info. + +The numerical integration has to be performed with {fix/integration/spin} +when {langevin/spin} is enabled. + +[Related commands:] + +"fix integration spin"_fix_integration_spin.html, +"pair spin"_pair_spin.html + +[Default:] + +The option defaults are angmom = no, omega = no, scale = 1.0 for all +types, tally = no, zero = no, gjf = no. + +:line + +:link(Mayergoyz1) +Mayergoyz, Bertotti, and Serpico (2009). Elsevier (2009) + + + +:link(Schneider1) +[(Schneider)] Schneider and Stoll, Phys Rev B, 17, 1302 (1978). + +:link(Gronbech-Jensen) +[(Gronbech-Jensen)] Gronbech-Jensen and Farago, Mol Phys, 111, 983 +(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, +185, 524 (2014) diff --git a/doc/src/pair_spin.txt b/doc/src/pair_spin.txt new file mode 100644 index 0000000000..602eec8ec3 --- /dev/null +++ b/doc/src/pair_spin.txt @@ -0,0 +1,90 @@ + + + + +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style pair/spin/exchange command :h3 +pair_style pair/spin/dmi command :h3 +pair_style pair/spin/me command :h3 +pair_style pair/spin/soc command :h3 + + +[Syntax:] + +pair_style pair/spin/exchange cutoff +pair_style pair/spin/dmi cutoff +pair_style pair/spin/me cutoff +pair_style pair/spin/soc/neel cutoff :pre + +cutoff = global cutoff pair (distance units) :ulb,l + +:ule + +[Examples:] + +pair_style pair/spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff 1 2 exchange 4.0 0.0446928 0.003496 1.4885 :pre + +pair_style pair/spin/dmi 4.0 +pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 :pre + +pair_style pair/spin/soc/neel 4.0 +pair_coeff * * neel 4.0 -0.003330282 0.864159 2.13731 :pre + + +[Description:] + +Style {pair/spin} computes interactions between pairs of particles +that each have a spin. + + +The {pair/spin} style compute the short-range spin-spin interactions. + + +\begin\{equation\} +J_{i=0} = \sum_i \alpha +\end\{equation\} +$$\sum_{i=0}^n i^2 = \frac{(n^2+n)(2n+1)}{6}$$ + + +:c,image(Eqs/pair_lj.jpg) + +The {lj/cut} and {lj/cut/coul/long} pair styles support the use of the +{inner}, {middle}, and {outer} keywords of the "run_style +respa"_run_style.html command, meaning the pairwise forces can be + +:line + +[Restrictions:] + +All the {pair/spin} styles are part of the SPIN package. +These styles are only enabled if LAMMPS was built with this package. +See the "Making LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"eam" + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(Beaujouan1) +[(Beaujouan)] Beaujouan, Thibaudeau, and Barreteau, Phys Rev B, 86(17), 174409 (2012) + +:link(Perera2) +[(Perera)] Perera, Eisenbach, Nicholson, Stocks, and Landau, Phys Rev B, 93(6), 060402 (2016) diff --git a/doc/utils/txt2html/txt2html b/doc/utils/txt2html/txt2html new file mode 100755 index 0000000000000000000000000000000000000000..023631eac1b472cdcaf4e8c4757c72c386446ecf GIT binary patch literal 68760 zcmeFad3;n=(l>rO$%TMGf&&PM(jp)rOIQuE*Z~?k8ZZxwGH#ua1c+uc>0n%NA|Xf< zq8SDp#4Rc+cvr%s(Z=bn4+?VH~@(`LrlY|8w^sHuv$+CC13^tV#YaX}r2N>-heL-kkvR0n7o z_-E=lypQqEuh-Gf(bOx#LpqxRf)g68}wVwvWuwzxg7cAL9T=yn~3E z!QVkD)vNS>d$Q@cW}{Z9+34T{lU^l?CN<0b56Y3Bzx0zRigTsDXmJ@L{+rb7hf#UC zizbX4m6tstFSnqyY(!b|gb@?QjVvh~IfmO!_DOfvoCREy8Am%f^0^28Q4Wy&-Ma5r 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b/in.co_magnetomech @@ -48,75 +48,95 @@ create_atoms 1 box #######Settings######## ####################### +#isolating 1 atom into a group +group single_spin id 10 + #Setting one or more properties of one or more atoms. #Setting mass -mass 1 1.0 -#set group all mass 1.0 +mass 1 58.93 +#set group all mass 58.93 + #Setting spins orientation and moment -set group all spin/random 11 1.72 -#set group all spin 1.72 0.0 0.0 1.0 +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 +#set group single_spin spin/random 11 1.72 + +#velocity all create 600 4928459 rot yes dist gaussian #Magneto-mechanic interactions for bulk fcc Cobalt -pair_style hybrid/overlay eam/alloy pair/spin 4.0 +#pair_style pair/spin 4.0 +#pair_style eam/alloy +#pair_style hybrid/overlay eam/alloy pair/spin/soc 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +#pair_style hybrid/overlay eam/alloy pair/spin 4.0 pair/spin/soc 4.0 + pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co +#pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co #pair_style pair/spin 4.0 #type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * pair/spin exchange 4.0 0.0446928 0.003496 1.4885 +#pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +#pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 #pair_coeff * * pair/spin exchange 4.0 0.0 0.003496 1.4885 + #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) #pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 +#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) +pair_coeff * * pair/spin/soc/neel neel 4.0 -0.003330282 0.864159 2.13731 #Define a skin distance, update neigh list every #neighbor 1.0 bin #neigh_modify every 10 check yes delay 20 -neighbor 0.0 bin +neighbor 1.0 bin neigh_modify every 1 check no delay 0 #Magnetic field fix #Type | Intensity (T or eV) | Direction fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 -#fix 2 all langevin/spin 1.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.0 0.0 21 +fix 2 all langevin/spin 300.0 0.1 0.0 21 #Magnetic integration fix fix 3 all integration/spin serial #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm -compute mag all compute/spin -fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g - -#compute mechanical energy -compute mech all pe -fix outmech all ave/time 1 1 10 c_mech file mech_Co_nodamp.dat format %20.16g - -#compute kinetic energy -compute kinetic all ke -fix outke all ave/time 1 1 10 c_kinetic file kinetic_Co_nodamp.dat format %20.16g +#compute mag all compute/spin +#fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_VSRSV.dat format %20.16g #Setting the timestep for the simulation (in ps) -timestep 0.0001 +timestep 0.0002 ################## #######run######## ################## -thermo 500 +#fix_modify 1 energy yes + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke + +variable magnorm equal c_out_mag[5] +variable emag equal c_out_mag[6] +variable tmag equal c_out_mag[7] +variable mag_force equal f_1 + +thermo 500 +thermo_style custom step time v_emag c_out_pe c_out_ke v_mag_force v_magnorm v_tmag etotal +#fix out_vals all ave/time 1 1 50 step v_emag file temp_lattice_VSRSV.dat format %20.16g #Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 10 dump_spin_MM.lammpstrj type x y z spx spy spz +dump 1 all custom 100 dump_VSRSV.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 100000 +run 1000000 #run 1 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index d0187142ce..de1a54780e 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -100,14 +100,14 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - magenergy += sp[i][0]*fm[i][0]; - magenergy += sp[i][1]*fm[i][1]; - magenergy += sp[i][2]*fm[i][2]; + magenergy -= sp[i][0]*fm[i][0]; + magenergy -= sp[i][1]*fm[i][1]; + magenergy -= sp[i][2]*fm[i][2]; tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; tempnum += tx*tx+ty*ty+tz*tz; - tempdenom += sp[i][0]*sp[i][0]+sp[i][1]*sp[i][1]+sp[i][2]*sp[i][2]; + tempdenom += sp[i][0]*fm[i][0]+fm[i][1]*sp[i][1]+sp[i][2]*fm[i][2]; countsp++; } } @@ -124,15 +124,16 @@ void ComputeSpin::compute_vector() magtot[0] *= scale; magtot[1] *= scale; magtot[2] *= scale; - magtot[3] = sqrt(square(magtot[0])+square(magtot[1])+square(magtot[2])); - spintemperature = hbar*tempnumtot/2.0/kb/tempdenomtot; + magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); + spintemperature = hbar*tempnumtot; + spintemperature /= (2.0*kb*tempdenomtot); vector[0] = invoked_vector*update->dt; vector[1] = magtot[0]; vector[2] = magtot[1]; vector[3] = magtot[2]; vector[4] = magtot[3]; - vector[5] = -0.5*magenergytot*hbar; + vector[5] = magenergytot*hbar; vector[6] = spintemperature; } diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index 9b2012831f..b0e38989c9 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -65,10 +65,12 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a magfieldstyle = CONSTANT; H_field = 0.0; - Hx = Hy = Hz = 0.0; + nhx = nhy = nhz = 0.0; + hx = hy = hz = 0.0; Ka = 0.0; + nax = nay = naz = 0.0; Kax = Kay = Kaz = 0.0; - + zeeman_flag = aniso_flag = 0; if (strcmp(arg[3],"zeeman") == 0) { @@ -76,25 +78,25 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a style = ZEEMAN; zeeman_flag = 1; H_field = force->numeric(FLERR,arg[4]); - Hx = force->numeric(FLERR,arg[5]); - Hy = force->numeric(FLERR,arg[6]); - Hz = force->numeric(FLERR,arg[7]); + nhx = force->numeric(FLERR,arg[5]); + nhy = force->numeric(FLERR,arg[6]); + nhz = force->numeric(FLERR,arg[7]); magfieldstyle = CONSTANT; } else if (strcmp(arg[3],"anisotropy") == 0) { if (narg != 8) error->all(FLERR,"Illegal force/spin command"); style = ANISOTROPY; aniso_flag = 1; Ka = force->numeric(FLERR,arg[4]); - Kax = force->numeric(FLERR,arg[5]); - Kay = force->numeric(FLERR,arg[6]); - Kaz = force->numeric(FLERR,arg[7]); + nax = force->numeric(FLERR,arg[5]); + nay = force->numeric(FLERR,arg[6]); + naz = force->numeric(FLERR,arg[7]); } else error->all(FLERR,"Illegal force/spin command"); degree2rad = MY_PI/180.0; time_origin = update->ntimestep; eflag = 0; - emag = 0.0; + emag = 0.0; } /* ---------------------------------------------------------------------- */ @@ -191,22 +193,23 @@ void FixForceSpin::post_force(int vflag) fmi[0] = fmi[1] = fmi[2] = 0.0; if (zeeman_flag) { compute_zeeman(i,fmi); + emag -= sp[i][0] * fmi[0]; + emag -= sp[i][1] * fmi[1]; + emag -= sp[i][2] * fmi[2]; } if (aniso_flag) { spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; compute_anisotropy(i,spi,fmi); + emag -= 0.5 * sp[i][0] * fmi[0]; + emag -= 0.5 * sp[i][1] * fmi[1]; + emag -= 0.5 * sp[i][2] * fmi[2]; } fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - - emag -= mumag[i]*spi[0]*fmi[0]; - emag -= mumag[i]*spi[1]*fmi[1]; - emag -= mumag[i]*spi[2]*fmi[2]; } - } @@ -214,19 +217,19 @@ void FixForceSpin::post_force(int vflag) void FixForceSpin::compute_zeeman(int i, double *fmi) { double *mumag = atom->mumag; - fmi[0] += mumag[i]*xmag; - fmi[1] += mumag[i]*ymag; - fmi[2] += mumag[i]*zmag; + fmi[0] += mumag[i]*hx; + fmi[1] += mumag[i]*hy; + fmi[2] += mumag[i]*hz; } /* ---------------------------------------------------------------------- */ void FixForceSpin::compute_anisotropy(int i, double * spi, double *fmi) { - double scalar = Kax*spi[0] + Kay*spi[1] + Kaz*spi[2]; - fmi[0] += scalar*xmag; - fmi[1] += scalar*ymag; - fmi[2] += scalar*zmag; + double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; + fmi[0] += scalar*Kax; + fmi[1] += scalar*Kay; + fmi[2] += scalar*Kaz; } /* ---------------------------------------------------------------------- */ @@ -240,14 +243,14 @@ void FixForceSpin::post_force_respa(int vflag, int ilevel, int iloop) void FixForceSpin::set_magneticforce() { if (style == ZEEMAN) { - xmag = H_field*Hx; - ymag = H_field*Hy; - zmag = H_field*Hz; + hx = H_field*nhx; + hy = H_field*nhy; + hz = H_field*nhz; } if (style == ANISOTROPY) { - xmag = 2.0*Ka*Kax; - ymag = 2.0*Ka*Kay; - zmag = 2.0*Ka*Kaz; + Kax = 2.0*Ka*nax; + Kay = 2.0*Ka*nay; + Kaz = 2.0*Ka*naz; } } @@ -257,13 +260,14 @@ void FixForceSpin::set_magneticforce() double FixForceSpin::compute_scalar() { + double emag_all=0.0; // only sum across procs one time if (eflag == 0) { MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world); eflag = 1; } - - emag *= hbar; + + emag_all *= hbar; return emag_all; } diff --git a/src/SPIN/fix_force_spin.h b/src/SPIN/fix_force_spin.h index 57d4126f86..7da3ece415 100644 --- a/src/SPIN/fix_force_spin.h +++ b/src/SPIN/fix_force_spin.h @@ -44,13 +44,12 @@ class FixForceSpin : public Fix { protected: int style; // style of the magnetic force - double xmag, ymag, zmag; // temp. force variables double degree2rad; double hbar; int ilevel_respa; int time_origin; int eflag; - double emag, emag_all; + double emag; int varflag; int magfieldstyle; @@ -59,11 +58,13 @@ class FixForceSpin : public Fix { // zeeman field intensity and direction double H_field; - double Hx, Hy, Hz; + double nhx, nhy, nhz; + double hx, hy, hz; // temp. force variables // magnetic anisotropy intensity and direction double Ka; - double Kax, Kay, Kaz; + double nax, nay, naz; + double Kax, Kay, Kaz; // temp. force variables // temp. spin variables double *spi, *fmi; diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 504f789c19..5fee9c1554 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -37,6 +37,11 @@ #include "pair.h" #include "pair_hybrid.h" #include "pair_spin.h" +#include "pair_spin_exchange.h" +#include "pair_spin_me.h" +#include "pair_spin_soc_dmi.h" +#include "pair_spin_soc_neel.h" +#include "pair_spin_soc_landau.h" #include "respa.h" #include "update.h" @@ -74,13 +79,16 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); magpair_flag = 0; - exch_flag = dmi_flag = me_flag = 0; + soc_flag = 0; + exch_flag = 0; magforce_flag = 0; zeeman_flag = aniso_flag = 0; maglangevin_flag = 0; tdamp_flag = temp_flag = 0; lockpairspin = NULL; + lockpairspinexchange = NULL; + lockpairspinsocneel = NULL; lockforcespin = NULL; locklangevinspin = NULL; } @@ -95,6 +103,7 @@ FixIntegrationSpin::~FixIntegrationSpin(){ memory->destroy(rsec); memory->destroy(seci); + memory->destroy(rij); memory->destroy(spi); memory->destroy(spj); memory->destroy(fmi); @@ -118,32 +127,39 @@ void FixIntegrationSpin::init() //FixNVE::init(); // set timesteps - dtv = update->dt; + dtv = 0.5 * update->dt; dtf = 0.5 * update->dt * force->ftm2v; - dts = update->dt; + dts = 0.5 * update->dt; memory->create(xi,3,"integrations:xi"); memory->create(sec,3,"integrations:sec"); memory->create(rsec,3,"integrations:rsec"); memory->create(seci,3,"integrations:seci"); + memory->create(rij,3,"integrations:xi"); memory->create(spi,3,"integrations:spi"); memory->create(spj,3,"integrations:spj"); memory->create(fmi,3,"integrations:fmi"); memory->create(fmj,3,"integrations:fmj"); - if (strstr(force->pair_style,"pair/spin")) { - magpair_flag = 1; - lockpairspin = (PairSpin *) force->pair; + if (strstr(force->pair_style,"pair/spin/exchange")) { + exch_flag = 1; + lockpairspinexchange = (PairSpinExchange *) force->pair; + } else if (strstr(force->pair_style,"pair/spin/soc")) { + soc_flag = 1; + lockpairspinsocneel = (PairSpinSocNeel *) force->pair; } else if (strstr(force->pair_style,"hybrid/overlay")) { PairHybrid *lockhybrid = (PairHybrid *) force->pair; int nhybrid_styles = lockhybrid->nstyles; int ipair; for (ipair = 0; ipair < nhybrid_styles; ipair++) { - if (strstr(lockhybrid->keywords[ipair],"pair/spin")) { - magpair_flag = 1; - lockpairspin = (PairSpin *) lockhybrid->styles[ipair]; + if (strstr(lockhybrid->keywords[ipair],"pair/spin/exchange")) { + exch_flag = 1; + lockpairspinexchange = (PairSpinExchange *) lockhybrid->styles[ipair]; + } else if (strstr(lockhybrid->keywords[ipair],"pair/spin/soc")) { + soc_flag = 1; + lockpairspinsocneel = (PairSpinSocNeel *) lockhybrid->styles[ipair]; } } } else error->all(FLERR,"Illegal fix integration/spin command"); @@ -165,12 +181,10 @@ void FixIntegrationSpin::init() } } - // set flags for the different magnetic interactionsi - if (magpair_flag) { - if (lockpairspin->exch_flag == 1) exch_flag = 1; - if (lockpairspin->dmi_flag == 1) dmi_flag = 1; - if (lockpairspin->me_flag == 1) me_flag = 1; - } + // set flags for the different magnetic interactions +// if (magpair_flag) { +// if (lockpairspinexchange->exch_flag == 1) exch_flag = 1; +// } if (magforce_flag) { if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1; @@ -206,16 +220,130 @@ void FixIntegrationSpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; -// printf("before mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]); - // compute and add magneto-mech. force -// if (magpair_flag == 1) { -// if (exch_flag) lockpairspin->compute_magnetomech(0,vflag); -// } +#define VSRSV_TEST +#if defined VSRSV_TEST -// printf("after mechmag, spin 1: [%g,%g,%g] \n",f[1][0],f[1][1],f[1][2]); + // update half v for all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + } + } - // update half v all particles + // update s for all particles + if (extra == SPIN) { + if (mpi_flag == 1) { + int nseci; + // mpi seq. update + for (int j = 0; j < nsectors; j++) { + comm->forward_comm(); + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + } + for (int j = nsectors-1; j >= 0; j--) { + comm->forward_comm(); + for (int i = nlocal-1; i >= 0; i--) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + } + } else if (mpi_flag == 0) { + // serial seq. update + // advance quarter s for nlocal-1 + for (int i = 0; i < nlocal-1; i++){ + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + // advance half s for 1 + ComputeInteractionsSpin(nlocal-1); + AdvanceSingleSpin(nlocal-1,dts,sp,fm); + // advance quarter s for nlocal-1 + for (int i = nlocal-2; i >= 0; i--){ + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } else error->all(FLERR,"Illegal fix integration/spin command"); + } + + // update x for all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + x[i][0] += 2.0 * dtv * v[i][0]; + x[i][1] += 2.0 * dtv * v[i][1]; + x[i][2] += 2.0 * dtv * v[i][2]; + } + } + + // update half s for all particles + if (extra == SPIN) { + if (mpi_flag == 1) { + int nseci; + // mpi seq. update + for (int j = 0; j < nsectors; j++) { + comm->forward_comm(); + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + } + for (int j = nsectors-1; j >= 0; j--) { + comm->forward_comm(); + for (int i = nlocal-1; i >= 0; i--) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + } + } else if (mpi_flag == 0) { + // serial seq. update + // advance quarter s for nlocal-2 particles + for (int i = nlocal-1; i >= 1; i--){ + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + // advance half s for 1 + ComputeInteractionsSpin(0); + AdvanceSingleSpin(0,dts,sp,fm); + // advance quarter s for nlocal-2 particles + for (int i = 1; i < nlocal; i++){ + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } else error->all(FLERR,"Illegal fix integration/spin command"); + } + +#endif + + +//#define VRSRV +#if defined VRSRV + // update half v for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (rmass) dtfm = dtf / rmass[i]; @@ -229,16 +357,17 @@ void FixIntegrationSpin::initial_integrate(int vflag) // update half x for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - x[i][0] += 0.5 * dtv * v[i][0]; - x[i][1] += 0.5 * dtv * v[i][1]; - x[i][2] += 0.5 * dtv * v[i][2]; + x[i][0] += dtv * v[i][0]; + x[i][1] += dtv * v[i][1]; + x[i][2] += dtv * v[i][2]; } } - + + // update s for all particles if (extra == SPIN) { if (mpi_flag == 1) { int nseci; - // mpi seq. update spins for all particles + // mpi seq. update for (int j = 0; j < nsectors; j++) { comm->forward_comm(); for (int i = 0; i < nlocal; i++) { @@ -248,7 +377,7 @@ void FixIntegrationSpin::initial_integrate(int vflag) nseci = coords2sector(xi); if (j != nseci) continue; ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); + AdvanceSingleSpin(i,dts,sp,fm); } } for (int j = nsectors-1; j >= 0; j--) { @@ -260,18 +389,18 @@ void FixIntegrationSpin::initial_integrate(int vflag) nseci = coords2sector(xi); if (j != nseci) continue; ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); + AdvanceSingleSpin(i,dts,sp,fm); } } } else if (mpi_flag == 0) { - // serial seq. update spins for all particles + // serial seq. update for (int i = 0; i < nlocal; i++){ ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); + AdvanceSingleSpin(i,dts,sp,fm); } for (int i = nlocal-1; i >= 0; i--){ ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); + AdvanceSingleSpin(i,dts,sp,fm); } } else error->all(FLERR,"Illegal fix integration/spin command"); } @@ -279,11 +408,75 @@ void FixIntegrationSpin::initial_integrate(int vflag) // update half x for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - x[i][0] += 0.5 * dtv * v[i][0]; - x[i][1] += 0.5 * dtv * v[i][1]; - x[i][2] += 0.5 * dtv * v[i][2]; + x[i][0] += dtv * v[i][0]; + x[i][1] += dtv * v[i][1]; + x[i][2] += dtv * v[i][2]; } } +#endif + + +//#define RSVSR_TEST +#if defined RSVSR_TEST + + // update half x for all particles + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + x[i][0] += dtv * v[i][0]; + x[i][1] += dtv * v[i][1]; + x[i][2] += dtv * v[i][2]; + } + } + + // update half s for all particles + if (extra == SPIN) { + if (mpi_flag == 1) { + int nseci; + // mpi seq. update + for (int j = 0; j < nsectors; j++) { + comm->forward_comm(); + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + } + for (int j = nsectors-1; j >= 0; j--) { + comm->forward_comm(); + for (int i = nlocal-1; i >= 0; i--) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + } + } else if (mpi_flag == 0) { + // serial seq. update + // advance quarter s for nlocal-2 particles + for (int i = 0; i < nlocal-2; i++){ + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + // advance half s for nlocal-1 + ComputeInteractionsSpin(nlocal-1); + AdvanceSingleSpin(nlocal-1,dts,sp,fm); + // advance quarter s for nlocal-2 particles + for (int i = nlocal-2; i >= 0; i--){ + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } else error->all(FLERR,"Illegal fix integration/spin command"); + } + +#endif + } @@ -302,17 +495,17 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) const int newton_pair = force->newton_pair; // add test here - if (magpair_flag) { - inum = lockpairspin->list->inum; - ilist = lockpairspin->list->ilist; - numneigh = lockpairspin->list->numneigh; - firstneigh = lockpairspin->list->firstneigh; + if (exch_flag) { + inum = lockpairspinexchange->list->inum; + ilist = lockpairspinexchange->list->ilist; + numneigh = lockpairspinexchange->list->numneigh; + firstneigh = lockpairspinexchange->list->firstneigh; } - double xtmp,ytmp,ztmp; - double rsq,rd,delx,dely,delz; - double cut_ex_2, cut_dmi_2, cut_me_2; - cut_ex_2 = cut_dmi_2 = cut_me_2 = 0.0; + double rsq, rd; + double delx, dely, delz; + double temp_cut, cut_2, inorm; + temp_cut = cut_2 = inorm = 0.0; int eflag = 1; int vflag = 0; @@ -341,43 +534,43 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) for (int jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; + itype = type[ii]; + jtype = type[j]; + spj[0] = sp[j][0]; spj[1] = sp[j][1]; spj[2] = sp[j][2]; - delx = xi[0] - x[j][0]; - dely = xi[1] - x[j][1]; - delz = xi[2] - x[j][2]; + delx = x[j][0] - xi[0]; + dely = x[j][1] - xi[1]; + delz = x[j][2] - xi[2]; rsq = delx*delx + dely*dely + delz*delz; - itype = type[ii]; - jtype = type[j]; + inorm = 1.0/sqrt(rsq); - if (magpair_flag) { // mag. pair inter. - double temp_cut; - if (exch_flag) { // exchange - temp_cut = lockpairspin->cut_spin_exchange[itype][jtype]; - cut_ex_2 = temp_cut*temp_cut; - if (rsq <= cut_ex_2) { - lockpairspin->compute_exchange(i,j,rsq,fmi,fmj,spi,spj); - } - } - if (dmi_flag) { // dmi - temp_cut = lockpairspin->cut_spin_dmi[itype][jtype]; - cut_dmi_2 = temp_cut*temp_cut; - if (rsq <= cut_dmi_2) { - lockpairspin->compute_dmi(i,j,fmi,fmj,spi,spj); - } - } - if (me_flag) { // me - temp_cut = lockpairspin->cut_spin_me[itype][jtype]; - cut_me_2 = temp_cut*temp_cut; - if (rsq <= cut_me_2) { - lockpairspin->compute_me(i,j,fmi,fmj,spi,spj); - } - } - } - } + rij[0] = delx*inorm; + rij[1] = dely*inorm; + rij[2] = delz*inorm; + temp_cut = 0.0; + + if (exch_flag) { // exchange + temp_cut = lockpairspinexchange->cut_spin_exchange[itype][jtype]; + cut_2 = temp_cut*temp_cut; + if (rsq <= cut_2) { + lockpairspinexchange->compute_exchange(i,j,rsq,fmi,fmj,spi,spj); + } + } + + if (soc_flag) { // soc + temp_cut = lockpairspinsocneel->cut_soc_neel[itype][jtype]; + cut_2 = temp_cut*temp_cut; + if (rsq <= cut_2) { + lockpairspinsocneel->compute_soc_neel(i,j,rsq,rij,fmi,fmj,spi,spj); + } + } + + } + if (magforce_flag) { // mag. forces if (zeeman_flag) { // zeeman lockforcespin->compute_zeeman(i,fmi); @@ -421,7 +614,7 @@ void FixIntegrationSpin::sectoring() const double rsy = subhi[1] - sublo[1]; const double rsz = subhi[2] - sublo[2]; - const double rv = lockpairspin->cut_spin_pair_global; + const double rv = lockpairspinexchange->cut_spin_exchange_global; double rax = rsx/rv; double ray = rsy/rv; @@ -474,9 +667,9 @@ int FixIntegrationSpin::coords2sector(double *xi) /* ---------------------------------------------------------------------- */ -void FixIntegrationSpin::AdvanceSingleSpin(int i, double dts, double **sp, double **fm) +void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl, double **sp, double **fm) { - double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; + double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy,dts2; double cp[3],g[3]; cp[0] = cp[1] = cp[2] = 0.0; @@ -484,22 +677,23 @@ void FixIntegrationSpin::AdvanceSingleSpin(int i, double dts, double **sp, doubl fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]); fmsq = sqrt(fm2); energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]); - + dts2 = dtl*dtl; + cp[0] = fm[i][1]*sp[i][2]-fm[i][2]*sp[i][1]; cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2]; cp[2] = fm[i][0]*sp[i][1]-fm[i][1]*sp[i][0]; - g[0] = sp[i][0]+cp[0]*dts; - g[1] = sp[i][1]+cp[1]*dts; - g[2] = sp[i][2]+cp[2]*dts; + g[0] = sp[i][0]+cp[0]*dtl; + g[1] = sp[i][1]+cp[1]*dtl; + g[2] = sp[i][2]+cp[2]*dtl; - g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts*dts; - g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts*dts; - g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts*dts; + g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts2; + g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts2; + g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts2; - g[0] /= (1+0.25*fm2*dts*dts); - g[1] /= (1+0.25*fm2*dts*dts); - g[2] /= (1+0.25*fm2*dts*dts); + g[0] /= (1+0.25*fm2*dts2); + g[1] /= (1+0.25*fm2*dts2); + g[2] /= (1+0.25*fm2*dts2); sp[i][0] = g[0]; sp[i][1] = g[1]; @@ -523,6 +717,8 @@ void FixIntegrationSpin::final_integrate() double **x = atom->x; double **v = atom->v; double **f = atom->f; + double **sp = atom->sp; + double **fm = atom->fm; double *rmass = atom->rmass; double *mass = atom->mass; int nlocal = atom->nlocal; @@ -530,13 +726,11 @@ void FixIntegrationSpin::final_integrate() int *type = atom->type; int *mask = atom->mask; - // compute and add magneto-mech. force -// if (magpair_flag == 1) { -// if (exch_flag) lockpairspin->compute_magnetomech(0,0); -// } +#define VSRSV_TEST +#if defined VSRSV_TEST // update half v for all particles - for (int i = 0; i < nlocal; i++) { + for (int i = nlocal-1; i >= 0; i--) { if (mask[i] & groupbit) { if (rmass) dtfm = dtf / rmass[i]; else dtfm = dtf / mass[type[i]]; @@ -545,4 +739,93 @@ void FixIntegrationSpin::final_integrate() v[i][2] += dtfm * f[i][2]; } } + +#endif + +//#define VRSRV +#if defined VRSRV + // update half v for all particles + for (int i = nlocal-1; i >= 0; i--) { + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + } + } +#endif + +//#define RSVSR_TEST +#if defined RSVSR_TEST + + // update v for all particles + for (int i = nlocal-1; i >= 0; i--) { + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + v[i][0] += 2.0 * dtfm * f[i][0]; + v[i][1] += 2.0 * dtfm * f[i][1]; + v[i][2] += 2.0 * dtfm * f[i][2]; + } + } + + // update half s for all particles + if (extra == SPIN) { + if (mpi_flag == 1) { + int nseci; + // mpi seq. update + for (int j = 0; j < nsectors; j++) { + comm->forward_comm(); + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + } + for (int j = nsectors-1; j >= 0; j--) { + comm->forward_comm(); + for (int i = nlocal-1; i >= 0; i--) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + } + } else if (mpi_flag == 0) { + // serial seq. update + // advance quarter s for nlocal-2 particles + for (int i = nlocal-1; i >= 1; i--){ + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + // advance half s for nlocal-1 + ComputeInteractionsSpin(0); + AdvanceSingleSpin(0,dts,sp,fm); + // advance quarter s for nlocal-2 particles + for (int i = 1; i < nlocal-1; i++){ + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,0.5*dts,sp,fm); + } + } else error->all(FLERR,"Illegal fix integration/spin command"); + } + + // update half x for all particles + for (int i = nlocal-1; i >= 0; i--) { + if (mask[i] & groupbit) { + x[i][0] += dtv * v[i][0]; + x[i][1] += dtv * v[i][1]; + x[i][2] += dtv * v[i][2]; + } + } + +#endif + } diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index 96f0035919..6da740447d 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -50,20 +50,23 @@ class FixIntegrationSpin : public Fix { // mag. interaction flags int magpair_flag; - int exch_flag, dmi_flag, me_flag; + int soc_flag; + int exch_flag; int magforce_flag; int zeeman_flag, aniso_flag; int maglangevin_flag; int tdamp_flag, temp_flag; - // pointers to mag. interaction classes + // pointers to interaction classes class PairHybrid *lockhybrid; class PairSpin *lockpairspin; + class PairSpinExchange *lockpairspinexchange; + class PairSpinSocNeel *lockpairspinsocneel; class FixForceSpin *lockforcespin; class FixLangevinSpin *locklangevinspin; // temporary variables - double *xi; + double *xi, *rij; double *spi, *spj; double *fmi, *fmj; diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 4f59f8f4d7..84b2581a3a 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -129,16 +129,17 @@ void FixLangevinSpin::init() } if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin should come after all other spin fixes"); - memory->create(spi,3,"pair:spi"); - memory->create(fmi,3,"pair:fmi"); + memory->create(spi,3,"langevin:spi"); + memory->create(fmi,3,"langevin:fmi"); + gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); dts = update->dt; - Gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); - double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) - double kb = force->boltz; - D = (MY_2PI*Gil_factor*kb*temp)/hbar/dts; - sigma = sqrt(D); + double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + double kb = force->boltz; // eV/K + D = (MY_2PI*alpha_t*gil_factor*kb*temp); + D /= (hbar*dts); + sigma = sqrt(2.0*D); } /* ---------------------------------------------------------------------- */ @@ -155,7 +156,7 @@ void FixLangevinSpin::setup(int vflag) } /* ---------------------------------------------------------------------- */ - +/* void FixLangevinSpin::post_force(int vflag) { double **sp = atom->sp; @@ -163,11 +164,6 @@ void FixLangevinSpin::post_force(int vflag) int *mask = atom->mask; const int nlocal = atom->nlocal; - double sx, sy, sz; - double fmx, fmy, fmz; - double cpx, cpy, cpz; - double rx, ry, rz; - // add the damping to the effective field of each spin for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -194,6 +190,7 @@ void FixLangevinSpin::post_force(int vflag) } } +*/ /* ---------------------------------------------------------------------- */ void FixLangevinSpin::add_tdamping(double *spi, double *fmi) @@ -213,25 +210,27 @@ void FixLangevinSpin::add_temperature(double *fmi) { //#define GAUSSIAN_R #if defined GAUSSIAN_R - // drawing gausian random dist + // drawing gaussian random dist double rx = sigma*random->gaussian(); double ry = sigma*random->gaussian(); double rz = sigma*random->gaussian(); #else - double rx = sigma*(random->uniform() - 0.5); - double ry = sigma*(random->uniform() - 0.5); - double rz = sigma*(random->uniform() - 0.5); + double rx = sigma*(-1.0+2.0*random->uniform()); + double ry = sigma*(-1.0+2.0*random->uniform()); + double rz = sigma*(-1.0+2.0*random->uniform()); #endif +// printf("test Gaussian vals: %g \n",rx); + // adding the random field fmi[0] += rx; fmi[1] += ry; fmi[2] += rz; // adding Gilbert's prefactor - fmi[0] *= Gil_factor; - fmi[1] *= Gil_factor; - fmi[2] *= Gil_factor; + fmi[0] *= gil_factor; + fmi[1] *= gil_factor; + fmi[2] *= gil_factor; } diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 2fe6c6fab5..0afcdfbbae 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -31,7 +31,7 @@ class FixLangevinSpin : public Fix { int setmask(); void init(); void setup(int); - virtual void post_force(int); +// virtual void post_force(int); void post_force_respa(int, int, int); // add transverse damping and temperature void add_tdamping(double *, double *); @@ -41,11 +41,13 @@ class FixLangevinSpin : public Fix { protected: double *spi, *fmi; - // transverse and longitudinal damping coeff. - double alpha_t, alpha_l; - // timestep, temperature, noise intensity - double dts,temp,D,sigma; - double Gil_factor; + double alpha_t; // mag. transverse damping coeff. + double alpha_l; // mag. longitudinal damping coeff. + double dts; // timestep + double temp; // spin bath temperature + double D,sigma; // bath intensity var. + + double gil_factor; // Gilbert's prefactor char *id_temp; class Compute *temperature; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp new file mode 100755 index 0000000000..1339c90d3d --- /dev/null +++ b/src/SPIN/pair_spin_exchange.cpp @@ -0,0 +1,484 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + +#include +#include +#include + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "pair_hybrid.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "pair_spin_exchange.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : Pair(lmp) +{ + hbar = force->hplanck/MY_2PI; + + newton_pair_spin = 0; // no newton pair for now + // newton_pair = 0; + + single_enable = 0; + exch_flag = 0; + exch_mech_flag = 0; + + no_virial_fdotr_compute = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairSpinExchange::~PairSpinExchange() +{ + if (allocated) { + memory->destroy(setflag); + + memory->destroy(cut_spin_exchange); + memory->destroy(J1_mag); + memory->destroy(J1_mech); + memory->destroy(J2); + memory->destroy(J3); + + memory->destroy(spi); + memory->destroy(spj); + memory->destroy(fi); + memory->destroy(fj); + memory->destroy(fmi); + memory->destroy(fmj); + memory->destroy(rij); + + memory->destroy(cutsq); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSpinExchange::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double evdwl,ecoul; + double xtmp,ytmp,ztmp; + double fix,fiy,fiz,fjx,fjy,fjz; + double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; + double cut_ex_2,cut_spin_exchange_global2; + double rsq,rd; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + cut_spin_exchange_global2 = cut_spin_exchange_global*cut_spin_exchange_global; + + double **x = atom->x; + double **f = atom->f; + double **fm = atom->fm; + double *mumag = atom->mumag; + double **sp = atom->sp; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // pair spin computations + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + // loop on neighbors + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + evdwl = 0.0; + + fi[0] = fi[1] = fi[2] = 0.0; + fj[0] = fj[1] = fj[2] = 0.0; + fmi[0] = fmi[1] = fmi[2] = 0.0; + fmj[0] = fmj[1] = fmj[2] = 0.0; + rij[0] = rij[1] = rij[2] = 0.0; + + rij[0] = x[j][0] - xtmp; + rij[1] = x[j][1] - ytmp; + rij[2] = x[j][2] - ztmp; + + // square of inter-atomic distance + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + double inorm = 1.0/sqrt(rsq); + rij[0] *= inorm; + rij[1] *= inorm; + rij[2] *= inorm; + + itype = type[i]; + jtype = type[j]; + + // exchange interaction + if (exch_flag) { + cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + if (rsq <= cut_ex_2) { + compute_exchange(i,j,rsq,fmi,fmj,spi,spj); + compute_exchange_mech(i,j,rsq,rij,fi,fj,spi,spj); + } + } + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + +// if (newton_pair || j < nlocal) { + if (newton_pair_spin) { + f[j][0] += fj[0]; + f[j][1] += fj[1]; + f[j][2] += fj[2]; + fm[j][0] += fmj[0]; + fm[j][1] += fmj[1]; + fm[j][2] += fmj[2]; + } + + if (eflag) { + if (rsq <= cut_ex_2) { + evdwl -= spi[0]*fmi[0]; + evdwl -= spi[1]*fmi[1]; + evdwl -= spi[2]*fmi[2]; + evdwl *= hbar; + } else evdwl = 0.0; + } + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + +} + +/* ---------------------------------------------------------------------- */ +void PairSpinExchange::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj, double *spi, double *spj) +{ + int *type = atom->type; + int itype, jtype; + double Jex, ra; + itype = type[i]; + jtype = type[j]; + + ra = rsq/J3[itype][jtype]/J3[itype][jtype]; + Jex = 4.0*J1_mag[itype][jtype]*ra; + Jex *= (1.0-J2[itype][jtype]*ra); + Jex *= exp(-ra); + + fmi[0] += 0.5*Jex*spj[0]; + fmi[1] += 0.5*Jex*spj[1]; + fmi[2] += 0.5*Jex*spj[2]; + + fmj[0] += 0.5*Jex*spi[0]; + fmj[1] += 0.5*Jex*spi[1]; + fmj[2] += 0.5*Jex*spi[2]; + +} + +/* ---------------------------------------------------------------------- */ +void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double *rij, double *fi, double *fj, double *spi, double *spj) +{ + int *type = atom->type; + int itype, jtype; + double Jex, Jex_mech, ra, rr, iJ3; + itype = type[i]; + jtype = type[j]; + Jex = J1_mech[itype][jtype]; + iJ3 = 1.0/(J3[itype][jtype]*J3[itype][jtype]); + + ra = rsq*iJ3; + rr = sqrt(rsq)*iJ3; + + Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); + Jex_mech *= 8.0*Jex*rr*exp(-ra); + Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + fi[0] += Jex_mech*rij[0]; + fi[1] += Jex_mech*rij[1]; + fi[2] += Jex_mech*rij[2]; + + fj[0] -= Jex_mech*rij[0]; + fj[1] -= Jex_mech*rij[1]; + fj[2] -= Jex_mech*rij[2]; + +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairSpinExchange::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cut_spin_exchange,n+1,n+1,"pair:cut_spin_exchange"); + memory->create(J1_mag,n+1,n+1,"pair:J1_mag"); + memory->create(J1_mech,n+1,n+1,"pair:J1_mech"); + memory->create(J2,n+1,n+1,"pair:J2"); + memory->create(J3,n+1,n+1,"pair:J3"); + + memory->create(spi,3,"pair:spi"); + memory->create(spj,3,"pair:spj"); + memory->create(fi,3,"pair:fi"); + memory->create(fj,3,"pair:fj"); + memory->create(fmi,3,"pair:fmi"); + memory->create(fmj,3,"pair:fmj"); + memory->create(rij,3,"pair:rij"); + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpinExchange::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); + + cut_spin_exchange_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_spin_exchange[i][j] = cut_spin_exchange_global; + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpinExchange::coeff(int narg, char **arg) +{ + const double hbar = force->hplanck/MY_2PI; + + if (!allocated) allocate(); + + // set exch_mech_flag to 1 if magneto-mech simulation + if (strstr(force->pair_style,"pair/spin")) { + exch_mech_flag = 0; + } else if (strstr(force->pair_style,"hybrid/overlay")) { + exch_mech_flag = 1; + } else error->all(FLERR,"Incorrect args in pair_style command"); + + + if (strcmp(arg[2],"exchange")==0){ + if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); + exch_flag = 1; + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + const double rij = force->numeric(FLERR,arg[3]); + const double j1 = (force->numeric(FLERR,arg[4])); + const double j2 = force->numeric(FLERR,arg[5]); + const double j3 = force->numeric(FLERR,arg[6]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_exchange[i][j] = rij; + J1_mag[i][j] = j1/hbar; + if (exch_mech_flag) { + J1_mech[i][j] = j1; + } else { + J1_mech[i][j] = 0.0; + } + J2[i][j] = j2; + J3[i][j] = j3; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else error->all(FLERR,"Incorrect args in pair_style command"); + +} + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpinExchange::init_style() +{ + if (!atom->sp_flag || !atom->mumag_flag) + error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + + neighbor->request(this,instance_me); + + // check this half/full request +#define FULLNEI +#if defined FULLNEI + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +#endif + +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpinExchange::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_spin_exchange_global; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinExchange::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + if (exch_flag){ + fwrite(&J1_mag[i][j],sizeof(double),1,fp); + fwrite(&J1_mech[i][j],sizeof(double),1,fp); + fwrite(&J2[i][j],sizeof(double),1,fp); + fwrite(&J3[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); + } + } + } + } + +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinExchange::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&J1_mag[i][j],sizeof(double),1,fp); + fread(&J1_mech[i][j],sizeof(double),1,fp); + fread(&J2[i][j],sizeof(double),1,fp); + fread(&J2[i][j],sizeof(double),1,fp); + fread(&cut_spin_exchange[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&J3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world); + } + } + } +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinExchange::write_restart_settings(FILE *fp) +{ + fwrite(&cut_spin_exchange_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinExchange::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_spin_exchange_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_spin_exchange_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h new file mode 100755 index 0000000000..14cdf7a959 --- /dev/null +++ b/src/SPIN/pair_spin_exchange.h @@ -0,0 +1,89 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(pair/spin/exchange,PairSpinExchange) + +#else + +#ifndef LMP_PAIR_SPIN_EXCHANGE_H +#define LMP_PAIR_SPIN_EXCHANGE_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairSpinExchange : public Pair { + public: + PairSpinExchange(class LAMMPS *); + virtual ~PairSpinExchange(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + + void compute_exchange(int, int, double, double *, double *,double *, double *); + void compute_exchange_mech(int, int, double, double *, double *, double *,double *, double *); + + int exch_flag; // mag. exchange flag + int exch_mech_flag; // mech. exchange flags + + double cut_spin_exchange_global; // global exchange cutoff + double **cut_spin_exchange; // cutoff distance exchange + + protected: + int newton_pair_spin; + double hbar; + + double **J1_mag, **J1_mech; // exchange coeffs Jij + double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang + + double *spi, *spj; // temp. spin vals. in compute + double *fi, *fj; // temp. mech. forces in compute + double *fmi, *fmj; // temp. mag. forces in compute + double *rij; // norm. inter atomic vectors + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_spin command + +Self-explanatory. + +E: Spin simulations require metal unit style + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair spin requires atom attributes sp, mumag + +The atom style defined does not have these attributes. + +*/ diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp new file mode 100755 index 0000000000..b48abe93e6 --- /dev/null +++ b/src/SPIN/pair_spin_me.cpp @@ -0,0 +1,460 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + +#include +#include +#include + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "pair_hybrid.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "pair_spin_me.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairSpinMe::PairSpinMe(LAMMPS *lmp) : Pair(lmp) +{ + hbar = force->hplanck/MY_2PI; + + newton_pair_spin = 0; // no newton pair for now + // newton_pair = 0; + + single_enable = 0; + me_flag = 0; + + no_virial_fdotr_compute = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairSpinMe::~PairSpinMe() +{ + if (allocated) { + memory->destroy(setflag); + + memory->destroy(cut_spin_me); + memory->destroy(ME); + memory->destroy(v_mex); + memory->destroy(v_mey); + memory->destroy(v_mez); + + memory->destroy(spi); + memory->destroy(spj); + memory->destroy(fi); + memory->destroy(fj); + memory->destroy(fmi); + memory->destroy(fmj); + memory->destroy(rij); + + memory->destroy(cutsq); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSpinMe::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double evdwl,ecoul; + double xi,yi,zi; + double fix,fiy,fiz,fjx,fjy,fjz; + double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; + double cut_me_2,cut_spin_me_global2; + double rsq,rd; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + cut_spin_me_global2 = cut_spin_me_global*cut_spin_me_global; + + double **x = atom->x; + double **f = atom->f; + double **fm = atom->fm; + double *mumag = atom->mumag; + double **sp = atom->sp; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // magneto-electric computation + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xi = x[i][0]; + yi = x[i][1]; + zi = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + // loop on neighbors + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + evdwl = 0.0; + + fi[0] = fi[1] = fi[2] = 0.0; + fj[0] = fj[1] = fj[2] = 0.0; + fmi[0] = fmi[1] = fmi[2] = 0.0; + fmj[0] = fmj[1] = fmj[2] = 0.0; + rij[0] = rij[1] = rij[2] = 0.0; + + rij[0] = x[j][0] - xi; + rij[1] = x[j][1] - yi; + rij[2] = x[j][2] - zi; + + // square of inter-atomic distance + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + double inorm = 1.0/sqrt(rsq); + rij[0] *= inorm; + rij[1] *= inorm; + rij[2] *= inorm; + + itype = type[i]; + jtype = type[j]; + + // me interaction + if (me_flag){ + cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; + if (rsq <= cut_me_2){ + compute_me(i,j,fmi,fmj,spi,spj); + } + } + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + +// if (newton_pair || j < nlocal) { + if (newton_pair_spin) { + f[j][0] += fj[0]; + f[j][1] += fj[1]; + f[j][2] += fj[2]; + fm[j][0] += fmj[0]; + fm[j][1] += fmj[1]; + fm[j][2] += fmj[2]; + } + + if (eflag) { + if (rsq <= cut_me_2) { + evdwl -= spi[0]*fmi[0]; + evdwl -= spi[1]*fmi[1]; + evdwl -= spi[2]*fmi[2]; + evdwl *= hbar; + } else evdwl = 0.0; + } + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + +} + + +/* ---------------------------------------------------------------------- */ +void PairSpinMe::compute_me(int i, int j, double *fmi, double *fmj, double *spi, double *spj) +{ + int *type = atom->type; + int itype, jtype; + itype = type[i]; + jtype = type[j]; + double **sp = atom->sp; + double **x = atom->x; + double meix,meiy,meiz; + double rx, ry, rz, inorm; + + rx = x[j][0] - x[i][0]; + ry = x[j][1] - x[i][1]; + rz = x[j][2] - x[i][2]; + inorm = 1.0/sqrt(rx*rx+ry*ry+rz*rz); + rx *= inorm; + ry *= inorm; + rz *= inorm; + + meix = v_mey[itype][jtype]*rz - v_mez[itype][jtype]*ry; + meiy = v_mez[itype][jtype]*rx - v_mex[itype][jtype]*rz; + meiz = v_mex[itype][jtype]*ry - v_mey[itype][jtype]*rx; + + meix *= ME[itype][jtype]; + meiy *= ME[itype][jtype]; + meiz *= ME[itype][jtype]; + + fmi[0] += spj[1]*meiz - spj[2]*meiy; + fmi[1] += spj[2]*meix - spj[0]*meiz; + fmi[2] += spj[0]*meiy - spj[1]*meix; + + fmj[0] -= spi[1]*meiz - spi[2]*meiy; + fmj[1] -= spi[2]*meix - spi[0]*meiz; + fmj[2] -= spi[0]*meiy - spi[1]*meix; + +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairSpinMe::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cut_spin_me,n+1,n+1,"pair:cut_spin_me"); + memory->create(ME,n+1,n+1,"pair:ME"); + memory->create(v_mex,n+1,n+1,"pair:ME_vector_x"); + memory->create(v_mey,n+1,n+1,"pair:ME_vector_y"); + memory->create(v_mez,n+1,n+1,"pair:ME_vector_z"); + + memory->create(spi,3,"pair:spi"); + memory->create(spj,3,"pair:spj"); + memory->create(fi,3,"pair:fi"); + memory->create(fj,3,"pair:fj"); + memory->create(fmi,3,"pair:fmi"); + memory->create(fmj,3,"pair:fmj"); + memory->create(rij,3,"pair:rij"); + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpinMe::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); + + cut_spin_me_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_spin_me[i][j] = cut_spin_me_global; + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpinMe::coeff(int narg, char **arg) +{ + const double hbar = force->hplanck/MY_2PI; + + if (!allocated) allocate(); + + if (strcmp(arg[2],"me")==0) { + if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); + me_flag = 1; + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + const double rij = force->numeric(FLERR,arg[3]); + const double me = (force->numeric(FLERR,arg[4]))/hbar; + double mex = force->numeric(FLERR,arg[5]); + double mey = force->numeric(FLERR,arg[6]); + double mez = force->numeric(FLERR,arg[7]); + + double inorm = 1.0/(mex*mex+mey*mey+mez*mez); + mex *= inorm; + mey *= inorm; + mez *= inorm; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_me[i][j] = rij; + ME[i][j] = me; + v_mex[i][j] = mex; + v_mey[i][j] = mey; + v_mez[i][j] = mez; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else error->all(FLERR,"Incorrect args in pair_style command"); + +} + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpinMe::init_style() +{ + if (!atom->sp_flag || !atom->mumag_flag) + error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + + neighbor->request(this,instance_me); + + // check this half/full request +#define FULLNEI +#if defined FULLNEI + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +#endif + +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpinMe::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_spin_me_global; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinMe::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + if (me_flag) { + fwrite(&ME[i][j],sizeof(double),1,fp); + fwrite(&v_mex[i][j],sizeof(double),1,fp); + fwrite(&v_mey[i][j],sizeof(double),1,fp); + fwrite(&v_mez[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_me[i][j],sizeof(double),1,fp); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinMe::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&ME[i][j],sizeof(double),1,fp); + fread(&v_mex[i][j],sizeof(double),1,fp); + fread(&v_mey[i][j],sizeof(double),1,fp); + fread(&v_mez[i][j],sizeof(double),1,fp); + fread(&cut_spin_me[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&ME[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&v_mex[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&v_mey[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&v_mez[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_me[i][j],1,MPI_DOUBLE,0,world); + } + } + } +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinMe::write_restart_settings(FILE *fp) +{ + fwrite(&cut_spin_me_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinMe::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_spin_me_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_spin_me_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h new file mode 100755 index 0000000000..fb216a61ea --- /dev/null +++ b/src/SPIN/pair_spin_me.h @@ -0,0 +1,87 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(pair/spin/me,PairSpinMe) + +#else + +#ifndef LMP_PAIR_SPIN_ME_H +#define LMP_PAIR_SPIN_ME_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairSpinMe : public Pair { + public: + PairSpinMe(class LAMMPS *); + virtual ~PairSpinMe(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + + void compute_me(int, int, double *, double *, double *, double *); + + int me_flag; // me flag + + double cut_spin_me_global; // global me cutoff + double **cut_spin_me; // me cutoff distance + + protected: + int newton_pair_spin; + double hbar; + + double **ME; // me coeff in eV + double **v_mex, **v_mey, **v_mez;// me direction + + double *spi, *spj; // temp. spin vals. in compute + double *fi, *fj; // temp. mech. forces in compute + double *fmi, *fmj; // temp. mag. forces in compute + double *rij; // norm. inter atomic vectors + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_spin command + +Self-explanatory. + +E: Spin simulations require metal unit style + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair spin requires atom attributes sp, mumag + +The atom style defined does not have these attributes. + +*/ diff --git a/src/SPIN/pair_spin_soc_dmi.cpp b/src/SPIN/pair_spin_soc_dmi.cpp new file mode 100755 index 0000000000..eb4f957c8e --- /dev/null +++ b/src/SPIN/pair_spin_soc_dmi.cpp @@ -0,0 +1,444 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + +#include +#include +#include + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "pair_hybrid.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "pair_spin_soc_dmi.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairSpinSocDmi::PairSpinSocDmi(LAMMPS *lmp) : Pair(lmp) +{ + hbar = force->hplanck/MY_2PI; + + newton_pair_spin = 0; // no newton pair for now + // newton_pair = 0; + + single_enable = 0; + dmi_flag = 0; + + no_virial_fdotr_compute = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairSpinSocDmi::~PairSpinSocDmi() +{ + if (allocated) { + memory->destroy(setflag); + + memory->destroy(cut_spin_dmi); + memory->destroy(DM); + memory->destroy(v_dmx); + memory->destroy(v_dmy); + memory->destroy(v_dmz); + + memory->destroy(spi); + memory->destroy(spj); + memory->destroy(fi); + memory->destroy(fj); + memory->destroy(fmi); + memory->destroy(fmj); + memory->destroy(rij); + + memory->destroy(cutsq); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSpinSocDmi::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double evdwl,ecoul; + double xi,yi,zi; + double fix,fiy,fiz,fjx,fjy,fjz; + double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; + double cut_dmi_2; + double rsq,rd; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + cut_dmi_2 = cut_spin_dmi_global*cut_spin_dmi_global; + + double **x = atom->x; + double **f = atom->f; + double **fm = atom->fm; + double *mumag = atom->mumag; + double **sp = atom->sp; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // dmi computation + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xi = x[i][0]; + yi = x[i][1]; + zi = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + // loop on neighbors + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + evdwl = 0.0; + + fi[0] = fi[1] = fi[2] = 0.0; + fj[0] = fj[1] = fj[2] = 0.0; + fmi[0] = fmi[1] = fmi[2] = 0.0; + fmj[0] = fmj[1] = fmj[2] = 0.0; + rij[0] = rij[1] = rij[2] = 0.0; + + rij[0] = x[j][0] - xi; + rij[1] = x[j][1] - yi; + rij[2] = x[j][2] - zi; + + // square of inter-atomic distance + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + double inorm = 1.0/sqrt(rsq); + rij[0] *= inorm; + rij[1] *= inorm; + rij[2] *= inorm; + + itype = type[i]; + jtype = type[j]; + + // dm interaction + if (dmi_flag){ + cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; + if (rsq <= cut_dmi_2){ + compute_dmi(i,j,fmi,fmj,spi,spj); + } + } + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + +// if (newton_pair || j < nlocal) { + if (newton_pair_spin) { + f[j][0] += fj[0]; + f[j][1] += fj[1]; + f[j][2] += fj[2]; + fm[j][0] += fmj[0]; + fm[j][1] += fmj[1]; + fm[j][2] += fmj[2]; + } + + if (eflag) { + if (rsq <= cut_dmi_2) { + evdwl -= spi[0]*fmi[0]; + evdwl -= spi[1]*fmi[1]; + evdwl -= spi[2]*fmi[2]; + evdwl *= hbar; + } else evdwl = 0.0; + } + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + +} + +/* ---------------------------------------------------------------------- */ +void PairSpinSocDmi::compute_dmi(int i, int j, double *fmi, double *fmj, double *spi, double *spj) +{ + int *type = atom->type; + int itype, jtype; + double dmix,dmiy,dmiz; + itype = type[i]; + jtype = type[j]; + + dmix = DM[itype][jtype]*v_dmx[itype][jtype]; + dmiy = DM[itype][jtype]*v_dmy[itype][jtype]; + dmiz = DM[itype][jtype]*v_dmz[itype][jtype]; + + fmi[0] += spj[1]*dmiz-spj[2]*dmiy; + fmi[1] += spj[2]*dmix-spj[0]*dmiz; + fmi[2] += spj[0]*dmiy-spj[1]*dmix; + + fmj[0] -= spi[1]*dmiz-spi[2]*dmiy; + fmj[1] -= spi[2]*dmix-spi[0]*dmiz; + fmj[2] -= spi[0]*dmiy-spi[1]*dmix; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairSpinSocDmi::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi"); + memory->create(DM,n+1,n+1,"pair:DM"); + memory->create(v_dmx,n+1,n+1,"pair:DM_vector_x"); + memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y"); + memory->create(v_dmz,n+1,n+1,"pair:DM_vector_z"); + + memory->create(spi,3,"pair:spi"); + memory->create(spj,3,"pair:spj"); + memory->create(fi,3,"pair:fi"); + memory->create(fj,3,"pair:fj"); + memory->create(fmi,3,"pair:fmi"); + memory->create(fmj,3,"pair:fmj"); + memory->create(rij,3,"pair:rij"); + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpinSocDmi::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair/spin/dmi command"); + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); + + cut_spin_dmi_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_spin_dmi[i][j] = cut_spin_dmi_global; + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpinSocDmi::coeff(int narg, char **arg) +{ + const double hbar = force->hplanck/MY_2PI; + + if (!allocated) allocate(); + + if (strcmp(arg[2],"dmi")==0) { + if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); + dmi_flag = 1; + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + const double rij = force->numeric(FLERR,arg[3]); + const double dm = (force->numeric(FLERR,arg[4]))/hbar; + double dmx = force->numeric(FLERR,arg[5]); + double dmy = force->numeric(FLERR,arg[6]); + double dmz = force->numeric(FLERR,arg[7]); + + double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz); + dmx *= inorm; + dmy *= inorm; + dmz *= inorm; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_dmi[i][j] = rij; + DM[i][j] = dm; + v_dmx[i][j] = dmx; + v_dmy[i][j] = dmy; + v_dmz[i][j] = dmz; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else error->all(FLERR,"Incorrect args in pair_style command"); + +} + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpinSocDmi::init_style() +{ + if (!atom->sp_flag || !atom->mumag_flag) + error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + + neighbor->request(this,instance_me); + + // check this half/full request +#define FULLNEI +#if defined FULLNEI + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +#endif + +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpinSocDmi::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_spin_dmi_global; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinSocDmi::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + if (dmi_flag) { + fwrite(&DM[i][j],sizeof(double),1,fp); + fwrite(&v_dmx[i][j],sizeof(double),1,fp); + fwrite(&v_dmy[i][j],sizeof(double),1,fp); + fwrite(&v_dmz[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_dmi[i][j],sizeof(double),1,fp); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinSocDmi::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&DM[i][j],sizeof(double),1,fp); + fread(&v_dmx[i][j],sizeof(double),1,fp); + fread(&v_dmy[i][j],sizeof(double),1,fp); + fread(&v_dmz[i][j],sizeof(double),1,fp); + fread(&cut_spin_dmi[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&DM[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&v_dmx[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&v_dmy[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&v_dmz[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_dmi[i][j],1,MPI_DOUBLE,0,world); + } + } + } +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinSocDmi::write_restart_settings(FILE *fp) +{ + fwrite(&cut_spin_dmi_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinSocDmi::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_spin_dmi_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_spin_dmi_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} diff --git a/src/SPIN/pair_spin_soc_dmi.h b/src/SPIN/pair_spin_soc_dmi.h new file mode 100755 index 0000000000..a28d1772d7 --- /dev/null +++ b/src/SPIN/pair_spin_soc_dmi.h @@ -0,0 +1,87 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(pair/spin/soc/dmi,PairSpinSocDmi) + +#else + +#ifndef LMP_PAIR_SPIN_SOC_DMI_H +#define LMP_PAIR_SPIN_SOC_DMI_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairSpinSocDmi : public Pair { + public: + PairSpinSocDmi(class LAMMPS *); + virtual ~PairSpinSocDmi(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + + void compute_dmi(int, int, double *, double *, double *, double *); + + int dmi_flag; // dmi flag + + double cut_spin_dmi_global; // short range pair cutoff + double **cut_spin_dmi; // cutoff distance dmi + + protected: + int newton_pair_spin; + double hbar; + + double **DM; // dmi coeff in eV + double **v_dmx, **v_dmy, **v_dmz;// dmi direction + + double *spi, *spj; // temp. spin vals. in compute + double *fi, *fj; // temp. mech. forces in compute + double *fmi, *fmj; // temp. mag. forces in compute + double *rij; // norm. inter atomic vectors + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_spin command + +Self-explanatory. + +E: Spin simulations require metal unit style + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair spin requires atom attributes sp, mumag + +The atom style defined does not have these attributes. + +*/ diff --git a/src/SPIN/pair_spin_soc_landau.cpp b/src/SPIN/pair_spin_soc_landau.cpp new file mode 100755 index 0000000000..13cd83868b --- /dev/null +++ b/src/SPIN/pair_spin_soc_landau.cpp @@ -0,0 +1,498 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + +#include +#include +#include + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "pair_hybrid.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "pair_spin_soc_landau.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairSpinSocLandau::PairSpinSocLandau(LAMMPS *lmp) : Pair(lmp) +{ + hbar = force->hplanck/MY_2PI; + + newton_pair_spin = 0; // no newton pair for now + // newton_pair = 0; + + single_enable = 0; + soc_neel_flag = 0; + + no_virial_fdotr_compute = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairSpinSocLandau::~PairSpinSocLandau() +{ + if (allocated) { + memory->destroy(setflag); + + memory->destroy(cut_soc_neel); + memory->destroy(K1); + memory->destroy(K1_mech); + memory->destroy(K2); + memory->destroy(K3); + + memory->destroy(spi); + memory->destroy(spj); + memory->destroy(fi); + memory->destroy(fj); + memory->destroy(fmi); + memory->destroy(fmj); + memory->destroy(rij); + + memory->destroy(cutsq); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSpinSocLandau::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double evdwl,ecoul; + double xi,yi,zi; + double fix,fiy,fiz,fjx,fjy,fjz; + double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; + double cut_soc_neel_2,cut_soc_global2; + double rsq,rd; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + cut_soc_global2 = cut_soc_global*cut_soc_global; + + double **x = atom->x; + double **f = atom->f; + double **fm = atom->fm; + double *mumag = atom->mumag; + double **sp = atom->sp; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // pair spin computations + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xi = x[i][0]; + yi = x[i][1]; + zi = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + // loop on neighbors + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + evdwl = 0.0; + + fi[0] = fi[1] = fi[2] = 0.0; + fj[0] = fj[1] = fj[2] = 0.0; + fmi[0] = fmi[1] = fmi[2] = 0.0; + fmj[0] = fmj[1] = fmj[2] = 0.0; + rij[0] = rij[1] = rij[2] = 0.0; + + rij[0] = x[j][0] - xi; + rij[1] = x[j][1] - yi; + rij[2] = x[j][2] - zi; + + // square of inter-atomic distance + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + double inorm = 1.0/sqrt(rsq); + rij[0] *= inorm; + rij[1] *= inorm; + rij[2] *= inorm; + + itype = type[i]; + jtype = type[j]; + + // compute mag. and mech. components of soc + cut_soc_neel_2 = cut_soc_neel[itype][jtype]*cut_soc_neel[itype][jtype]; + if (rsq <= cut_soc_neel_2) { + compute_soc_neel(i,j,rsq,rij,fmi,fmj,spi,spj); + compute_soc_mech_neel(i,j,rsq,rij,fi,fj,spi,spj); + } + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + +// if (newton_pair || j < nlocal) { + if (newton_pair_spin) { + f[j][0] += fj[0]; + f[j][1] += fj[1]; + f[j][2] += fj[2]; + fm[j][0] += fmj[0]; + fm[j][1] += fmj[1]; + fm[j][2] += fmj[2]; + } + + if (eflag) { + if (rsq <= cut_soc_neel_2) { + evdwl -= spi[0]*fmi[0]; + evdwl -= spi[1]*fmi[1]; + evdwl -= spi[2]*fmi[2]; + evdwl *= hbar; + } else evdwl = 0.0; + } + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + +} + +/* ---------------------------------------------------------------------- */ +void PairSpinSocLandau::compute_soc_neel(int i, int j, double rsq, double *rij, double *fmi, double *fmj, double *spi, double *spj) +{ + int *type = atom->type; + int itype, jtype; + double Kij, Kij_3, ra, scalar; + itype = type[i]; + jtype = type[j]; + + ra = rsq/K3[itype][jtype]/K3[itype][jtype]; + Kij = 4.0*K1[itype][jtype]*ra; + Kij *= (1.0-K2[itype][jtype]*ra); + Kij *= exp(-ra); + + scalar = rij[0]*spj[0]+rij[1]*spj[1]+rij[2]*spj[2]; + Kij_3 = Kij/3.0; + + fmi[0] += Kij*scalar*rij[0]-Kij_3*spj[0]; + fmi[1] += Kij*scalar*rij[1]-Kij_3*spj[1]; + fmi[2] += Kij*scalar*rij[2]-Kij_3*spj[2]; + + fmj[0] -= Kij*scalar*rij[0]+Kij_3*spi[0]; + fmj[1] -= Kij*scalar*rij[1]+Kij_3*spi[1]; + fmj[2] -= Kij*scalar*rij[2]+Kij_3*spi[2]; + +} + +/* ---------------------------------------------------------------------- */ +void PairSpinSocLandau::compute_soc_mech_neel(int i, int j, double rsq, double *rij, double *fi, double *fj, double *spi, double *spj) +{ + int *type = atom->type; + int itype, jtype; + double scalar_si_sj, scalar_rij_si, scalar_rij_sj; + double K_mech, Kij, dKij, ra, rr, drij, iK3; + double t1, t2, t3; + itype = type[i]; + jtype = type[j]; + + scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]; + scalar_rij_si = rij[0]*spi[0]+rij[1]*spi[1]+rij[2]*spi[2]; + scalar_rij_sj = rij[0]*spj[0]+rij[1]*spj[1]+rij[2]*spj[2]; + + K_mech = K1_mech[itype][jtype]; + iK3 = 1.0/(K3[itype][jtype]*K3[itype][jtype]); + + drij = sqrt(rsq); + ra = rsq*iK3; + rr = drij*iK3; + + Kij *= (1.0-K2[itype][jtype]*ra); + Kij *= 4.0*K_mech*ra*exp(-ra); + + dKij = 1.0-ra-K2[itype][jtype]*ra*(2.0-ra); + dKij *= 8.0*K_mech*rr*exp(-ra); + + t1 = (dKij-2.0*Kij/drij)*scalar_rij_si*scalar_rij_sj; + t1 -= scalar_si_sj*dKij/3.0; + t2 = scalar_rij_sj*Kij/drij; + t3 = scalar_rij_si*Kij/drij; + + fi[0] += t1*rij[0]+t2*spi[0]+t3*spj[0]; + fi[1] += t1*rij[1]+t2*spi[1]+t3*spj[1]; + fi[2] += t1*rij[2]+t2*spi[2]+t3*spj[2]; + + fj[0] -= t1*rij[0]-t2*spi[0]-t3*spj[0]; + fj[1] -= t1*rij[1]-t2*spi[1]-t3*spj[1]; + fj[2] -= t1*rij[2]-t2*spi[2]-t3*spj[2]; + +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairSpinSocLandau::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cut_soc_neel,n+1,n+1,"pair:cut_soc_neel"); + memory->create(K1,n+1,n+1,"pair:K1"); + memory->create(K1_mech,n+1,n+1,"pair:K1_mech"); + memory->create(K2,n+1,n+1,"pair:K2"); + memory->create(K3,n+1,n+1,"pair:K3"); + + memory->create(spi,3,"pair:spi"); + memory->create(spj,3,"pair:spj"); + memory->create(fi,3,"pair:fi"); + memory->create(fj,3,"pair:fj"); + memory->create(fmi,3,"pair:fmi"); + memory->create(fmj,3,"pair:fmj"); + memory->create(rij,3,"pair:rij"); + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpinSocLandau::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); + + cut_soc_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_soc_neel[i][j] = cut_soc_global; + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpinSocLandau::coeff(int narg, char **arg) +{ + const double hbar = force->hplanck/MY_2PI; + + if (!allocated) allocate(); + + // set mech_flag to 1 if magneto-mech simulation +//no longer correct: can be hybrid without magneto-mech + if (strstr(force->pair_style,"pair/spin")) { + mech_flag = 0; + } else if (strstr(force->pair_style,"hybrid/overlay")) { + mech_flag = 1; + } else error->all(FLERR,"Incorrect args in pair_style command"); + + + if (strcmp(arg[2],"neel")==0){ + if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); + soc_neel_flag = 1; + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + const double rij = force->numeric(FLERR,arg[3]); + const double k1 = (force->numeric(FLERR,arg[4])); + const double k2 = force->numeric(FLERR,arg[5]); + const double k3 = force->numeric(FLERR,arg[6]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_soc_neel[i][j] = rij; + K1[i][j] = k1/hbar; + if (mech_flag) { + K1_mech[i][j] = k1; + } else { + K1_mech[i][j] = 0.0; + } + K2[i][j] = k2; + K3[i][j] = k3; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else error->all(FLERR,"Incorrect args in pair_style command"); + +} + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpinSocLandau::init_style() +{ + if (!atom->sp_flag || !atom->mumag_flag) + error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + + neighbor->request(this,instance_me); + + // check this half/full request +#define FULLNEI +#if defined FULLNEI + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +#endif + +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpinSocLandau::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_soc_global; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinSocLandau::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + if (soc_neel_flag){ + fwrite(&K1[i][j],sizeof(double),1,fp); + fwrite(&K1_mech[i][j],sizeof(double),1,fp); + fwrite(&K2[i][j],sizeof(double),1,fp); + fwrite(&K3[i][j],sizeof(double),1,fp); + fwrite(&cut_soc_neel[i][j],sizeof(double),1,fp); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinSocLandau::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&K1[i][j],sizeof(double),1,fp); + fread(&K1_mech[i][j],sizeof(double),1,fp); + fread(&K2[i][j],sizeof(double),1,fp); + fread(&K2[i][j],sizeof(double),1,fp); + fread(&cut_soc_neel[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&K1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&K1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&K2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&K3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_soc_neel[i][j],1,MPI_DOUBLE,0,world); + } + } + } +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinSocLandau::write_restart_settings(FILE *fp) +{ + fwrite(&cut_soc_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinSocLandau::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_soc_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_soc_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} diff --git a/src/SPIN/pair_spin_soc_landau.h b/src/SPIN/pair_spin_soc_landau.h new file mode 100755 index 0000000000..c23739c071 --- /dev/null +++ b/src/SPIN/pair_spin_soc_landau.h @@ -0,0 +1,89 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(pair/spin/soc/landau,PairSpinSocLandau) + +#else + +#ifndef LMP_PAIR_SPIN_SOC_LANDAU_H +#define LMP_PAIR_SPIN_SOC_LANDAU_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairSpinSocLandau : public Pair { + public: + PairSpinSocLandau(class LAMMPS *); + virtual ~PairSpinSocLandau(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + + void compute_soc_neel(int, int, double, double *, double *, double *,double *, double *); + void compute_soc_mech_neel(int, int, double, double *, double *, double *,double *, double *); + + int soc_neel_flag; // soc neel flag + int mech_flag; // mech calc. flag + + double cut_soc_global; + double **cut_soc_neel; // cutoff distance exchange + + protected: + int newton_pair_spin; + double hbar; + + double **K1, **K1_mech; // exchange coeffs Kij + double **K2, **K3; // K1 in eV, K2 adim, K3 in Ang + + double *spi, *spj; // temp. spin vals. in compute + double *fi, *fj; // temp. mech. forces in compute + double *fmi, *fmj; // temp. mag. forces in compute + double *rij; // norm. inter atomic vectors + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_spin command + +Self-explanatory. + +E: Spin simulations require metal unit style + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair spin requires atom attributes sp, mumag + +The atom style defined does not have these attributes. + +*/ diff --git a/src/SPIN/pair_spin_soc_neel.cpp b/src/SPIN/pair_spin_soc_neel.cpp new file mode 100755 index 0000000000..47f1c7282d --- /dev/null +++ b/src/SPIN/pair_spin_soc_neel.cpp @@ -0,0 +1,498 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + +#include +#include +#include + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "pair_hybrid.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "pair_spin_soc_neel.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairSpinSocNeel::PairSpinSocNeel(LAMMPS *lmp) : Pair(lmp) +{ + hbar = force->hplanck/MY_2PI; + + newton_pair_spin = 0; // no newton pair for now + // newton_pair = 0; + + single_enable = 0; + soc_neel_flag = 0; + + no_virial_fdotr_compute = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairSpinSocNeel::~PairSpinSocNeel() +{ + if (allocated) { + memory->destroy(setflag); + + memory->destroy(cut_soc_neel); + memory->destroy(K1); + memory->destroy(K1_mech); + memory->destroy(K2); + memory->destroy(K3); + + memory->destroy(spi); + memory->destroy(spj); + memory->destroy(fi); + memory->destroy(fj); + memory->destroy(fmi); + memory->destroy(fmj); + memory->destroy(rij); + + memory->destroy(cutsq); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSpinSocNeel::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double evdwl,ecoul; + double xi,yi,zi; + double fix,fiy,fiz,fjx,fjy,fjz; + double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; + double cut_soc_neel_2,cut_soc_global2; + double rsq,rd; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + cut_soc_global2 = cut_soc_global*cut_soc_global; + + double **x = atom->x; + double **f = atom->f; + double **fm = atom->fm; + double *mumag = atom->mumag; + double **sp = atom->sp; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // pair spin computations + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xi = x[i][0]; + yi = x[i][1]; + zi = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + // loop on neighbors + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + evdwl = 0.0; + + fi[0] = fi[1] = fi[2] = 0.0; + fj[0] = fj[1] = fj[2] = 0.0; + fmi[0] = fmi[1] = fmi[2] = 0.0; + fmj[0] = fmj[1] = fmj[2] = 0.0; + rij[0] = rij[1] = rij[2] = 0.0; + + rij[0] = x[j][0] - xi; + rij[1] = x[j][1] - yi; + rij[2] = x[j][2] - zi; + + // square of inter-atomic distance + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + double inorm = 1.0/sqrt(rsq); + rij[0] *= inorm; + rij[1] *= inorm; + rij[2] *= inorm; + + itype = type[i]; + jtype = type[j]; + + // compute mag. and mech. components of soc + cut_soc_neel_2 = cut_soc_neel[itype][jtype]*cut_soc_neel[itype][jtype]; + if (rsq <= cut_soc_neel_2) { + compute_soc_neel(i,j,rsq,rij,fmi,fmj,spi,spj); + compute_soc_mech_neel(i,j,rsq,rij,fi,fj,spi,spj); + } + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + +// if (newton_pair || j < nlocal) { + if (newton_pair_spin) { + f[j][0] += fj[0]; + f[j][1] += fj[1]; + f[j][2] += fj[2]; + fm[j][0] += fmj[0]; + fm[j][1] += fmj[1]; + fm[j][2] += fmj[2]; + } + + if (eflag) { + if (rsq <= cut_soc_neel_2) { + evdwl -= spi[0]*fmi[0]; + evdwl -= spi[1]*fmi[1]; + evdwl -= spi[2]*fmi[2]; + evdwl *= hbar; + } else evdwl = 0.0; + } + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + +} + +/* ---------------------------------------------------------------------- */ +void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double *rij, double *fmi, double *fmj, double *spi, double *spj) +{ + int *type = atom->type; + int itype, jtype; + double Kij, Kij_3, ra, scalar; + itype = type[i]; + jtype = type[j]; + + ra = rsq/K3[itype][jtype]/K3[itype][jtype]; + Kij = 4.0*K1[itype][jtype]*ra; + Kij *= (1.0-K2[itype][jtype]*ra); + Kij *= exp(-ra); + + scalar = rij[0]*spj[0]+rij[1]*spj[1]+rij[2]*spj[2]; + Kij_3 = Kij/3.0; + + fmi[0] += Kij*scalar*rij[0]-Kij_3*spj[0]; + fmi[1] += Kij*scalar*rij[1]-Kij_3*spj[1]; + fmi[2] += Kij*scalar*rij[2]-Kij_3*spj[2]; + + fmj[0] -= Kij*scalar*rij[0]+Kij_3*spi[0]; + fmj[1] -= Kij*scalar*rij[1]+Kij_3*spi[1]; + fmj[2] -= Kij*scalar*rij[2]+Kij_3*spi[2]; + +} + +/* ---------------------------------------------------------------------- */ +void PairSpinSocNeel::compute_soc_mech_neel(int i, int j, double rsq, double *rij, double *fi, double *fj, double *spi, double *spj) +{ + int *type = atom->type; + int itype, jtype; + double scalar_si_sj, scalar_rij_si, scalar_rij_sj; + double K_mech, Kij, dKij, ra, rr, drij, iK3; + double t1, t2, t3; + itype = type[i]; + jtype = type[j]; + + scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]; + scalar_rij_si = rij[0]*spi[0]+rij[1]*spi[1]+rij[2]*spi[2]; + scalar_rij_sj = rij[0]*spj[0]+rij[1]*spj[1]+rij[2]*spj[2]; + + K_mech = K1_mech[itype][jtype]; + iK3 = 1.0/(K3[itype][jtype]*K3[itype][jtype]); + + drij = sqrt(rsq); + ra = rsq*iK3; + rr = drij*iK3; + + Kij *= (1.0-K2[itype][jtype]*ra); + Kij *= 4.0*K_mech*ra*exp(-ra); + + dKij = 1.0-ra-K2[itype][jtype]*ra*(2.0-ra); + dKij *= 8.0*K_mech*rr*exp(-ra); + + t1 = (dKij-2.0*Kij/drij)*scalar_rij_si*scalar_rij_sj; + t1 -= scalar_si_sj*dKij/3.0; + t2 = scalar_rij_sj*Kij/drij; + t3 = scalar_rij_si*Kij/drij; + + fi[0] += t1*rij[0]+t2*spi[0]+t3*spj[0]; + fi[1] += t1*rij[1]+t2*spi[1]+t3*spj[1]; + fi[2] += t1*rij[2]+t2*spi[2]+t3*spj[2]; + + fj[0] -= t1*rij[0]-t2*spi[0]-t3*spj[0]; + fj[1] -= t1*rij[1]-t2*spi[1]-t3*spj[1]; + fj[2] -= t1*rij[2]-t2*spi[2]-t3*spj[2]; + +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairSpinSocNeel::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cut_soc_neel,n+1,n+1,"pair:cut_soc_neel"); + memory->create(K1,n+1,n+1,"pair:K1"); + memory->create(K1_mech,n+1,n+1,"pair:K1_mech"); + memory->create(K2,n+1,n+1,"pair:K2"); + memory->create(K3,n+1,n+1,"pair:K3"); + + memory->create(spi,3,"pair:spi"); + memory->create(spj,3,"pair:spj"); + memory->create(fi,3,"pair:fi"); + memory->create(fj,3,"pair:fj"); + memory->create(fmi,3,"pair:fmi"); + memory->create(fmj,3,"pair:fmj"); + memory->create(rij,3,"pair:rij"); + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpinSocNeel::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); + + cut_soc_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_soc_neel[i][j] = cut_soc_global; + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpinSocNeel::coeff(int narg, char **arg) +{ + const double hbar = force->hplanck/MY_2PI; + + if (!allocated) allocate(); + + // set mech_flag to 1 if magneto-mech simulation +//no longer correct: can be hybrid without magneto-mech + if (strstr(force->pair_style,"pair/spin")) { + mech_flag = 0; + } else if (strstr(force->pair_style,"hybrid/overlay")) { + mech_flag = 1; + } else error->all(FLERR,"Incorrect args in pair_style command"); + + + if (strcmp(arg[2],"neel")==0){ + if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); + soc_neel_flag = 1; + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + const double rij = force->numeric(FLERR,arg[3]); + const double k1 = (force->numeric(FLERR,arg[4])); + const double k2 = force->numeric(FLERR,arg[5]); + const double k3 = force->numeric(FLERR,arg[6]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_soc_neel[i][j] = rij; + K1[i][j] = k1/hbar; + if (mech_flag) { + K1_mech[i][j] = k1; + } else { + K1_mech[i][j] = 0.0; + } + K2[i][j] = k2; + K3[i][j] = k3; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else error->all(FLERR,"Incorrect args in pair_style command"); + +} + + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpinSocNeel::init_style() +{ + if (!atom->sp_flag || !atom->mumag_flag) + error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + + neighbor->request(this,instance_me); + + // check this half/full request +#define FULLNEI +#if defined FULLNEI + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; +#endif + +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpinSocNeel::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_soc_global; +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinSocNeel::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + if (soc_neel_flag){ + fwrite(&K1[i][j],sizeof(double),1,fp); + fwrite(&K1_mech[i][j],sizeof(double),1,fp); + fwrite(&K2[i][j],sizeof(double),1,fp); + fwrite(&K3[i][j],sizeof(double),1,fp); + fwrite(&cut_soc_neel[i][j],sizeof(double),1,fp); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinSocNeel::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&K1[i][j],sizeof(double),1,fp); + fread(&K1_mech[i][j],sizeof(double),1,fp); + fread(&K2[i][j],sizeof(double),1,fp); + fread(&K2[i][j],sizeof(double),1,fp); + fread(&cut_soc_neel[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&K1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&K1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&K2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&K3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_soc_neel[i][j],1,MPI_DOUBLE,0,world); + } + } + } +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinSocNeel::write_restart_settings(FILE *fp) +{ + fwrite(&cut_soc_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinSocNeel::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_soc_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_soc_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} diff --git a/src/SPIN/pair_spin_soc_neel.h b/src/SPIN/pair_spin_soc_neel.h new file mode 100755 index 0000000000..ce9c76eb49 --- /dev/null +++ b/src/SPIN/pair_spin_soc_neel.h @@ -0,0 +1,89 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(pair/spin/soc/neel,PairSpinSocNeel) + +#else + +#ifndef LMP_PAIR_SPIN_SOC_NEEL_H +#define LMP_PAIR_SPIN_SOC_NEEL_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairSpinSocNeel : public Pair { + public: + PairSpinSocNeel(class LAMMPS *); + virtual ~PairSpinSocNeel(); + virtual void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + + void write_restart(FILE *); + void read_restart(FILE *); + void write_restart_settings(FILE *); + void read_restart_settings(FILE *); + + void compute_soc_neel(int, int, double, double *, double *, double *,double *, double *); + void compute_soc_mech_neel(int, int, double, double *, double *, double *,double *, double *); + + int soc_neel_flag; // soc neel flag + int mech_flag; // mech calc. flag + + double cut_soc_global; + double **cut_soc_neel; // cutoff distance exchange + + protected: + int newton_pair_spin; + double hbar; + + double **K1, **K1_mech; // exchange coeffs Kij + double **K2, **K3; // K1 in eV, K2 adim, K3 in Ang + + double *spi, *spj; // temp. spin vals. in compute + double *fi, *fj; // temp. mech. forces in compute + double *fmi, *fmj; // temp. mag. forces in compute + double *rij; // norm. inter atomic vectors + + void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_spin command + +Self-explanatory. + +E: Spin simulations require metal unit style + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair spin requires atom attributes sp, mumag + +The atom style defined does not have these attributes. + +*/ diff --git a/src/eflag b/src/eflag new file mode 100644 index 0000000000..b4b06a2fef --- /dev/null +++ b/src/eflag @@ -0,0 +1,19343 @@ +angle.cpp:/* ---------------------------------------------------------------------- +angle.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +angle.cpp: http://lammps.sandia.gov, Sandia National Laboratories +angle.cpp:------------------------------------------------------------------------- */ +angle.cpp:/* ---------------------------------------------------------------------- */ +angle.cpp:/* ---------------------------------------------------------------------- */ +angle.cpp:/* ---------------------------------------------------------------------- +angle.cpp:------------------------------------------------------------------------- */ +angle.cpp:/* ---------------------------------------------------------------------- +angle.cpp:------------------------------------------------------------------------- */ +angle.cpp: eflag_atom = eflag / 2; +angle.cpp: vflag_atom = vflag / 4; +angle.cpp: // reallocate per-atom arrays if necessary +angle.cpp: // zero accumulators +angle.cpp:/* ---------------------------------------------------------------------- +angle.cpp:------------------------------------------------------------------------- */ +angle.cpp:/* ---------------------------------------------------------------------- */ +angle_hybrid.cpp:/* ---------------------------------------------------------------------- +angle_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +angle_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories +angle_hybrid.cpp:------------------------------------------------------------------------- */ +angle_hybrid.cpp:/* ---------------------------------------------------------------------- */ +angle_hybrid.cpp:/* ---------------------------------------------------------------------- */ +angle_hybrid.cpp:/* ---------------------------------------------------------------------- */ +angle_hybrid.cpp: // save ptrs to original anglelist +angle_hybrid.cpp: // if this is re-neighbor step, create sub-style anglelists +angle_hybrid.cpp: // nanglelist[] = length of each sub-style list +angle_hybrid.cpp: // realloc sub-style anglelist if necessary +angle_hybrid.cpp: // load sub-style anglelist with 4 values from original anglelist +angle_hybrid.cpp: // call each sub-style's compute function +angle_hybrid.cpp: // set neighbor->anglelist to sub-style anglelist before call +angle_hybrid.cpp: // accumulate sub-style global/peratom energy/virial in hybrid +angle_hybrid.cpp: // restore ptrs to original anglelist +angle_hybrid.cpp:/* ---------------------------------------------------------------------- */ +angle_hybrid.cpp:/* ---------------------------------------------------------------------- +angle_hybrid.cpp:------------------------------------------------------------------------- */ +angle_hybrid.cpp: // delete old lists, since cannot just change settings +angle_hybrid.cpp: // count sub-styles by skipping numeric args +angle_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric word +angle_hybrid.cpp: // need a better way to skip these exceptions +angle_hybrid.cpp: // allocate list of sub-styles +angle_hybrid.cpp: // allocate each sub-style and call its settings() with subset of args +angle_hybrid.cpp: // allocate uses suffix, but don't store suffix version in keywords, +angle_hybrid.cpp: // else syntax in coeff() will not match +angle_hybrid.cpp: // define subset of args for a sub-style by skipping numeric args +angle_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric +angle_hybrid.cpp: // need a better way to skip these exceptions +angle_hybrid.cpp:/* ---------------------------------------------------------------------- +angle_hybrid.cpp:---------------------------------------------------------------------- */ +angle_hybrid.cpp: // 2nd arg = angle sub-style name +angle_hybrid.cpp: // allow for "none" or "skip" as valid sub-style name +angle_hybrid.cpp: // move 1st arg to 2nd arg +angle_hybrid.cpp: // just copy ptrs, since arg[] points into original input line +angle_hybrid.cpp: // invoke sub-style coeff() starting with 1st arg +angle_hybrid.cpp: // set setflag and which type maps to which sub-style +angle_hybrid.cpp: // if sub-style is skip: auxiliary class2 setting in data file so ignore +angle_hybrid.cpp: // if sub-style is none: set hybrid setflag, wipe out map +angle_hybrid.cpp:/* ---------------------------------------------------------------------- +angle_hybrid.cpp:------------------------------------------------------------------------- */ +angle_hybrid.cpp:/* ---------------------------------------------------------------------- +angle_hybrid.cpp:------------------------------------------------------------------------- */ +angle_hybrid.cpp:/* ---------------------------------------------------------------------- +angle_hybrid.cpp:------------------------------------------------------------------------- */ +angle_hybrid.cpp:/* ---------------------------------------------------------------------- +angle_hybrid.cpp:------------------------------------------------------------------------- */ +angle_hybrid.cpp:/* ---------------------------------------------------------------------- */ +angle_hybrid.cpp:/* ---------------------------------------------------------------------- +angle_hybrid.cpp:------------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- +angle_zero.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +angle_zero.cpp: http://lammps.sandia.gov, Sandia National Laboratories +angle_zero.cpp:------------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- +angle_zero.cpp:------------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- +angle_zero.cpp:------------------------------------------------------------------------- */ +angle_zero.cpp: // convert theta0 from degrees to radians +angle_zero.cpp: theta0[i] = theta0_one/180.0 * MY_PI; +angle_zero.cpp:/* ---------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- +angle_zero.cpp:------------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- +angle_zero.cpp:------------------------------------------------------------------------- */ +angle_zero.cpp:/* ---------------------------------------------------------------------- +angle_zero.cpp:------------------------------------------------------------------------- */ +angle_zero.cpp: fprintf(fp,"%d %g\n",i,theta0[i]/MY_PI*180.0); +angle_zero.cpp:/* ---------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files +atom.cpp:/* ---------------------------------------------------------------------- */ +atom.cpp: // initialize atom arrays +atom.cpp: // customize by adding new array +atom.cpp: // USER-SPIN +atom.cpp: // USER-DPD +atom.cpp: // USER-SMD +atom.cpp: // molecular info +atom.cpp: // user-defined molecules +atom.cpp: // custom atom arrays +atom.cpp: // initialize atom style and array existence flags +atom.cpp: // customize by adding new flag +atom.cpp: //Magnetic flags +atom.cpp: // USER-SMD +atom.cpp: // Peridynamic scale factor +atom.cpp: // ntype-length arrays +atom.cpp: // callback lists & extra restart info +atom.cpp: // default atom ID and mapping values +atom.cpp:/* ---------------------------------------------------------------------- */ +atom.cpp: // delete atom arrays +atom.cpp: // customize by adding new array +atom.cpp: // delete custom atom arrays +atom.cpp: // delete user-defined molecules +atom.cpp: // delete per-type arrays +atom.cpp: // delete extra arrays +atom.cpp: // delete mapping data structures +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // unset atom style and array existence flags +atom.cpp: // may have been set by old avec +atom.cpp: // customize by adding new flag +atom.cpp: //Magnetic flags +atom.cpp: // create instance of AtomVec +atom.cpp: // use grow() to initialize atom-based arrays to length 1 +atom.cpp: // so that x[0][0] can always be referenced even if proc has no atoms +atom.cpp: if (sflag == 1) sprintf(estyle,"%s/%s",style,lmp->suffix); +atom.cpp: else sprintf(estyle,"%s/%s",style,lmp->suffix2); +atom.cpp: // if molecular system: +atom.cpp: // atom IDs must be defined +atom.cpp: // force atom map to be created +atom.cpp: // map style may be reset by map_init() and its call to map_style_set() +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); +atom.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); +atom.cpp: //printf("test entries function: %s, %d, %d \n ",style, trysuffix, &sflag); +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- */ +atom.cpp: // delete extra array since it doesn't persist past first run +atom.cpp: // check arrays that are atom type in length +atom.cpp: // setup of firstgroup +atom.cpp: // init AtomVec +atom.cpp:/* ---------------------------------------------------------------------- */ +atom.cpp: // setup bins for sorting +atom.cpp: // cannot do this in init() because uses neighbor cutoff +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // maxtag_all = max tag for all atoms +atom.cpp: // DEBUG: useful for generating 64-bit IDs even for small systems +atom.cpp: // use only when LAMMPS is compiled with BIGBIG +atom.cpp: //maxtag_all += 1000000000000; +atom.cpp: // notag = # of atoms I own with no tag (tag = 0) +atom.cpp: // notag_sum = # of total atoms on procs <= me with no tag +atom.cpp: // itag = 1st new tag that my untagged atoms should use +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // set bounds for my proc +atom.cpp: // if periodic and I am lo/hi proc, adjust bounds by EPSILON +atom.cpp: // insures all data atoms will be owned even with round-off +atom.cpp: // xptr = which word in line starts xyz coords +atom.cpp: // iptr = which word in line starts ix,iy,iz image flags +atom.cpp: // loop over lines of atom data +atom.cpp: // tokenize the line into values +atom.cpp: // extract xyz coords and image flags +atom.cpp: // remap atom into simulation box +atom.cpp: // if atom is in my sub-domain, unpack its values +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // loop over lines of atom velocities +atom.cpp: // tokenize the line into values +atom.cpp: // if I own atom tag, unpack its values +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // loop over lines of bonus atom data +atom.cpp: // tokenize the line into values +atom.cpp: // if I own atom tag, unpack its values +atom.cpp: // ok to call child's data_atom_bonus() method thru parent avec_bonus, +atom.cpp: // since data_bonus() was called with child ptr, and method is virtual +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // loop over lines of body data +atom.cpp: // if I own atom tag, tokenize lines into ivalues/dvalues, call data_body() +atom.cpp: // else skip values +atom.cpp: nvalues = ninteger + ndouble; // number of values to skip +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp: init per-atom fix/compute/variable values for newly created atoms +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // 1st molecule in set stores nset = # of mols, others store nset = 0 +atom.cpp: // ifile = count of molecules in set +atom.cpp: // index = argument index where next molecule starts, updated by constructor +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: rmass[ilocal] = 4.0*MY_PI/3.0 * +atom.cpp: body[ilocal] = 0; // as if a body read from data file +atom.cpp: // add bond topology info +atom.cpp: // for molecular atom styles, but not atom style template +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // insure there is one extra atom location at end of arrays for swaps +atom.cpp: // loop over owned atoms +atom.cpp: // nfirst = index of first atom not in firstgroup +atom.cpp: // when find firstgroup atom out of place, swap it with atom nfirst +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp: don't have to worry about clearing/setting atom->map since done in comm +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // set next timestep for sorting to take place +atom.cpp: nextsort = (update->ntimestep/sortfreq)*sortfreq + sortfreq; +atom.cpp: // re-setup sort bins if needed +atom.cpp: // reallocate per-atom vectors if needed +atom.cpp: // insure there is one extra atom location at end of arrays for swaps +atom.cpp: // bin atoms in reverse order so linked list will be in forward order +atom.cpp: // permute = desired permutation of atoms +atom.cpp: // permute[I] = J means Ith new atom will be Jth old atom +atom.cpp: // current = current permutation, just reuse next vector +atom.cpp: // current[I] = J means Ith current atom is Jth old atom +atom.cpp: // reorder local atom list, when done, current = permute +atom.cpp: // perform "in place" using copy() to extra atom location at end of list +atom.cpp: // inner while loop processes one cycle of the permutation +atom.cpp: // copy before inner-loop moves an atom to end of atom list +atom.cpp: // copy after inner-loop moves atom at end of list back into list +atom.cpp: // empty = location in atom list that is currently empty +atom.cpp: // sanity check that current = permute +atom.cpp: //int flag = 0; +atom.cpp: //for (i = 0; i < nlocal; i++) +atom.cpp: // if (current[i] != permute[i]) flag = 1; +atom.cpp: //int flagall; +atom.cpp: //MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); +atom.cpp: //if (flagall) error->all(FLERR,"Atom sort did not operate correctly"); +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // binsize: +atom.cpp: // user setting if explicitly set +atom.cpp: // default = 1/2 of neighbor cutoff +atom.cpp: // check if neighbor cutoff = 0.0 +atom.cpp: double bininv = 1.0/binsize; +atom.cpp: // nbin xyz = local bins +atom.cpp: // bbox lo/hi = bounding box of my sub-domain +atom.cpp: bininvx = nbinx / (bboxhi[0]-bboxlo[0]); +atom.cpp: bininvy = nbiny / (bboxhi[1]-bboxlo[1]); +atom.cpp: bininvz = nbinz / (bboxhi[2]-bboxlo[2]); +atom.cpp: // reallocate per-bin memory if needed +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // find the fix +atom.cpp: // if find NULL ptr: +atom.cpp: // it's this one, since it is being replaced and has just been deleted +atom.cpp: // at this point in re-creation +atom.cpp: // if don't find NULL ptr: +atom.cpp: // i is set to nfix = new one currently being added at end of list +atom.cpp: // add callback to lists, reallocating if necessary +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp: // compact the list of callbacks +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp: return index if found, and flag = 0/1 for int/double +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp: add a custom variable with name of type flag = 0/1 for int/double +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp: remove a custom variable of type flag = 0/1 for int/double at index +atom.cpp: ivector/dvector and iname/dname lists never shrink +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom.cpp:/* ---------------------------------------------------------------------- +atom.cpp:------------------------------------------------------------------------- */ +atom_map.cpp:/* ---------------------------------------------------------------------- +atom_map.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_map.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_map.cpp:------------------------------------------------------------------------- */ +atom_map.cpp:/* ---------------------------------------------------------------------- +atom_map.cpp:------------------------------------------------------------------------- */ +atom_map.cpp: // check for new map style if max atomID changed (check = 1 = default) +atom_map.cpp: // recreate = 1 if must delete old map and create new map +atom_map.cpp: // recreate = 0 if can re-use old map w/out realloc and just adjust settings +atom_map.cpp: // map_maxarray/map_nhash initially -1, to force recreate even when no atoms +atom_map.cpp: // if not recreating: +atom_map.cpp: // for array, initialize current map_tag_max values +atom_map.cpp: // for hash, set all buckets to empty, put all entries in free list +atom_map.cpp: // recreating: delete old map and create new one for array or hash +atom_map.cpp: // map_nhash = max # of atoms that can be hashed on this proc +atom_map.cpp: // set to max of ave atoms/proc or atoms I can store +atom_map.cpp: // multiply by 2, require at least 1000 +atom_map.cpp: // doubling means hash table will need to be re-init only rarely +atom_map.cpp: int nper = static_cast (natoms/comm->nprocs); +atom_map.cpp: // map_nbucket = prime just larger than map_nhash +atom_map.cpp: // next_prime() should be fast enough, +atom_map.cpp: // about 10% of odd integers are prime above 1M +atom_map.cpp: // set all buckets to empty +atom_map.cpp: // set hash to map_nhash in length +atom_map.cpp: // put all hash entries in free list and point them to each other +atom_map.cpp:/* ---------------------------------------------------------------------- +atom_map.cpp:------------------------------------------------------------------------- */ +atom_map.cpp: // search for key +atom_map.cpp: // if don't find it, done +atom_map.cpp: // delete the hash entry and add it to free list +atom_map.cpp: // special logic if entry is 1st in the bucket +atom_map.cpp:/* ---------------------------------------------------------------------- +atom_map.cpp:------------------------------------------------------------------------- */ +atom_map.cpp: // possible reallocation of sametag must come before loop over atoms +atom_map.cpp: // since loop sets sametag +atom_map.cpp: // if this proc has more atoms than hash table size, call map_init() +atom_map.cpp: // call with 0 since max atomID in system has not changed +atom_map.cpp: // possible reallocation of sametag must come after map_init(), +atom_map.cpp: // b/c map_init() may invoke map_delete(), whacking sametag +atom_map.cpp: // search for key +atom_map.cpp: // if found it, just overwrite local value with index +atom_map.cpp: // take one entry from free list +atom_map.cpp: // add the new global/local pair as entry at end of bucket list +atom_map.cpp: // special logic if this entry is 1st in bucket +atom_map.cpp:/* ---------------------------------------------------------------------- +atom_map.cpp:------------------------------------------------------------------------- */ +atom_map.cpp: // search for key +atom_map.cpp: // if found it, just overwrite local value with index +atom_map.cpp: // take one entry from free list +atom_map.cpp: // add the new global/local pair as entry at end of bucket list +atom_map.cpp: // special logic if this entry is 1st in bucket +atom_map.cpp:/* ---------------------------------------------------------------------- +atom_map.cpp:------------------------------------------------------------------------- */ +atom_map.cpp: // map_tag_max = max ID of any atom that will be in new map +atom_map.cpp: // map_tag_max = -1 if no atoms +atom_map.cpp: // set map_style for new map +atom_map.cpp: // if user-selected, use that setting +atom_map.cpp: // else if map_tag_max > 1M, use hash +atom_map.cpp: // else use array +atom_map.cpp: // recreate = 1 if must create new map b/c map_style changed +atom_map.cpp:/* ---------------------------------------------------------------------- +atom_map.cpp:------------------------------------------------------------------------- */ +atom_map.cpp:/* ---------------------------------------------------------------------- +atom_map.cpp:------------------------------------------------------------------------- */ +atom_map.cpp:/* ---------------------------------------------------------------------- +atom_map.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_vec_atomic.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- +atom_vec_atomic.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_vec_body.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp: // size_forward and size_border set in settings(), via Body class +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp: // max size of forward/border comm +atom_vec_body.cpp: // 7,16 are packed in pack_comm/pack_border +atom_vec_body.cpp: // bptr values = max number of additional ivalues/dvalues from Body class +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp: // if deleting atom J via delflag and J has bonus data, then delete it +atom_vec_body.cpp: // if atom I has bonus data, reset I's bonus.ilocal to loc J +atom_vec_body.cpp: // do NOT do this if self-copy (I=J) since I's bonus data is already deleted +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp: // corresponding put() calls are in clear_bonus() +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp: // corresponding put() calls are in clear_bonus() +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp: // corresponding put() calls are in clear_bonus() +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp: else m += (bonus[j].ninteger+1)/2; +atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_body.cpp: // corresponding put() calls are in copy() +atom_vec_body.cpp: else m += (bonus[nlocal_bonus].ninteger+1)/2; +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp: else n += (bonus[body[i]].ninteger+1)/2; +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp: else m += (bonus[j].ninteger+1)/2; +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp: else m += (bonus[nlocal_bonus].ninteger+1)/2; +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp: body computes its size based on ivalues/dvalues and returns it +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* ---------------------------------------------------------------------- +atom_vec_body.cpp: debug method for sanity checking of own/bonus data pointers +atom_vec_body.cpp:------------------------------------------------------------------------- */ +atom_vec_body.cpp:/* +atom_vec_body.cpp:*/ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_vec_charge.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec_charge.cpp:/* ---------------------------------------------------------------------- +atom_vec_charge.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_vec.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp: nmax = nmax/DELTA * DELTA; +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp: nmax_bonus = nmax_bonus/DELTA_BONUS * DELTA_BONUS; +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp: do not count/pack bonds with bondtype = 0 +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp: do not count/pack angles with angletype = 0 +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec.cpp:/* ---------------------------------------------------------------------- +atom_vec.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_vec_ellipsoid.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp: // if deleting atom J via delflag and J has bonus data, then delete it +atom_vec_ellipsoid.cpp: // if atom I has bonus data, reset I's bonus.ilocal to loc J +atom_vec_ellipsoid.cpp: // do NOT do this if self-copy (I=J) since I's bonus data is already deleted +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp: // reset ellipsoid mass +atom_vec_ellipsoid.cpp: // previously stored density in rmass +atom_vec_ellipsoid.cpp: rmass[m] *= 4.0*MY_PI/3.0 * shape[0]*shape[1]*shape[2]; +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp: buf[i][3] = rmass[i] / (4.0*MY_PI/3.0 * shape[0]*shape[1]*shape[2]); +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp: buf[1] = rmass[i] / (4.0*MY_PI/3.0 * shape[0]*shape[1]*shape[2]); +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- +atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_vec_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // build list of all known atom styles +atom_vec_hybrid.cpp: // allocate list of sub-styles as big as possibly needed if no extra args +atom_vec_hybrid.cpp: // allocate each sub-style +atom_vec_hybrid.cpp: // call process_args() with set of args that are not atom style names +atom_vec_hybrid.cpp: // use known_style() to determine which args these are +atom_vec_hybrid.cpp: // free allstyles created by build_styles() +atom_vec_hybrid.cpp: // hybrid settings are MAX or MIN of sub-style settings +atom_vec_hybrid.cpp: // hybrid sizes are minimal values plus extra values for each sub-style +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // sub-styles perform all reallocation +atom_vec_hybrid.cpp: // turn off nextra_grow so hybrid can do that once below +atom_vec_hybrid.cpp: // insure hybrid local ptrs and sub-style ptrs are up to date +atom_vec_hybrid.cpp: // for sub-styles, do this in case +atom_vec_hybrid.cpp: // multiple sub-style reallocs of same array occurred +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // pack sub-style contributions as contiguous chunks +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // pack sub-style contributions as contiguous chunks +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // unpack sub-style contributions as contiguous chunks +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // unpack sub-style contributions as contiguous chunks +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // pack sub-style contributions as contiguous chunks +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // unpack sub-style contributions as contiguous chunks +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // pack sub-style contributions as contiguous chunks +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // pack sub-style contributions as contiguous chunks +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // unpack sub-style contributions as contiguous chunks +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // unpack sub-style contributions as contiguous chunks +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // each sub-style parses sub-style specific values +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: // each sub-style parses sub-style specific values +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp: int index = multiindex/nstyles; +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- +atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_vec_line.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp: // if deleting atom J via delflag and J has bonus data, then delete it +atom_vec_line.cpp: // if atom I has bonus data, reset I's bonus.ilocal to loc J +atom_vec_line.cpp: // do NOT do this if self-copy (I=J) since I's bonus data is already deleted +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp: // also set radius = half of length +atom_vec_line.cpp: // unless value = 0.0, then set diameter = 1.0 +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp: rmass[nlocal] = 4.0*MY_PI/3.0 * radius[nlocal]*radius[nlocal]*radius[nlocal]; +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp: rmass[nlocal] *= 4.0*MY_PI/3.0 * +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp: rmass[nlocal] *= 4.0*MY_PI/3.0 * +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp: if (dy >= 0.0) bonus[nlocal_bonus].theta = acos(dx/length); +atom_vec_line.cpp: else bonus[nlocal_bonus].theta = -acos(dx/length); +atom_vec_line.cpp: if (delta/length > EPSILON) +atom_vec_line.cpp: // reset line radius and mass +atom_vec_line.cpp: // rmass currently holds density +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp: buf[i][4] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); +atom_vec_line.cpp: else buf[i][4] = rmass[i]/bonus[line[i]].length; +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp: buf[2] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); +atom_vec_line.cpp: else buf[2] = rmass[i]/bonus[line[i]].length; +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* ---------------------------------------------------------------------- +atom_vec_line.cpp:------------------------------------------------------------------------- */ +atom_vec_line.cpp:/* +atom_vec_line.cpp: //if (comm->me == 1 && update->ntimestep == 873) +atom_vec_line.cpp: // printf("CCHK %s: %d %d: %d %d: %d %d\n", +atom_vec_line.cpp: // str,i,n,line[i],nlocal_bonus,bonus[line[i]].ilocal,iflag); +atom_vec_line.cpp:*/ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_vec_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp: // set radvary if particle diameters are time-varying due to fix adapt +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp: rmass[nlocal] = 4.0*MY_PI/3.0 * radius[nlocal]*radius[nlocal]*radius[nlocal]; +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp: rmass[nlocal] = 4.0*MY_PI/3.0 * +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp: rmass[nlocal] = 4.0*MY_PI/3.0 * +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp: buf[i][3] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp: else buf[1] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- +atom_vec_sphere.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_vec_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp: mass_type = 1; //check why +atom_vec_spin.cpp: //comm_x_only = 0; +atom_vec_spin.cpp: //comm_f_only = 1; +atom_vec_spin.cpp: size_data_atom = 9; //to check later +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp: //Allocating mag. quantities +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_spin.cpp:/* ---------------------------------------------------------------------- +atom_vec_spin.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +atom_vec_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp: // if deleting atom J via delflag and J has bonus data, then delete it +atom_vec_tri.cpp: // if atom I has bonus data, reset I's bonus.ilocal to loc J +atom_vec_tri.cpp: // do NOT do this if self-copy (I=J) since I's bonus data is already deleted +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp: // also set radius = distance from center to corner-pt = len(c1) +atom_vec_tri.cpp: // unless size = 0.0, then set diameter = 1.0 +atom_vec_tri.cpp: c1[0] = -size/2.0; +atom_vec_tri.cpp: c1[1] = -sqrt(3.0)/2.0 * size / 3.0; +atom_vec_tri.cpp: c2[0] = size/2.0; +atom_vec_tri.cpp: c2[1] = -sqrt(3.0)/2.0 * size / 3.0; +atom_vec_tri.cpp: c3[1] = sqrt(3.0)/2.0 * size * 2.0/3.0; +atom_vec_tri.cpp: inertia[0] = sqrt(3.0)/96.0 * size*size*size*size; +atom_vec_tri.cpp: inertia[1] = sqrt(3.0)/96.0 * size*size*size*size; +atom_vec_tri.cpp: inertia[2] = sqrt(3.0)/48.0 * size*size*size*size; +atom_vec_tri.cpp: c1[0] = -size/2.0; +atom_vec_tri.cpp: c1[1] = -sqrt(3.0)/2.0 * size / 3.0; +atom_vec_tri.cpp: c2[0] = size/2.0; +atom_vec_tri.cpp: c2[1] = -sqrt(3.0)/2.0 * size / 3.0; +atom_vec_tri.cpp: c3[1] = sqrt(3.0)/2.0 * size * 2.0/3.0; +atom_vec_tri.cpp: inertia[0] = sqrt(3.0)/96.0 * size*size*size*size; +atom_vec_tri.cpp: inertia[1] = sqrt(3.0)/96.0 * size*size*size*size; +atom_vec_tri.cpp: inertia[2] = sqrt(3.0)/48.0 * size*size*size*size; +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp: rmass[nlocal] = 4.0*MY_PI/3.0 * radius[nlocal]*radius[nlocal]*radius[nlocal]; +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp: rmass[nlocal] *= 4.0*MY_PI/3.0 * +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp: rmass[nlocal] *= 4.0*MY_PI/3.0 * +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp: // check for duplicate points +atom_vec_tri.cpp: // size = length of one edge +atom_vec_tri.cpp: // centroid = 1/3 of sum of vertices +atom_vec_tri.cpp: centroid[0] = (c1[0]+c2[0]+c3[0]) / 3.0; +atom_vec_tri.cpp: centroid[1] = (c1[1]+c2[1]+c3[1]) / 3.0; +atom_vec_tri.cpp: centroid[2] = (c1[2]+c2[2]+c3[2]) / 3.0; +atom_vec_tri.cpp: if (delta/size > EPSILON) +atom_vec_tri.cpp: // reset tri radius and mass +atom_vec_tri.cpp: // rmass currently holds density +atom_vec_tri.cpp: // tri area = 0.5 len(U x V), where U,V are edge vectors from one vertex +atom_vec_tri.cpp: // inertia = inertia tensor of triangle as 6-vector in Voigt notation +atom_vec_tri.cpp: // diagonalize inertia tensor via Jacobi rotations +atom_vec_tri.cpp: // bonus[].inertia = 3 eigenvalues = principal moments of inertia +atom_vec_tri.cpp: // evectors and exzy_space = 3 evectors = principal axes of triangle +atom_vec_tri.cpp: // enforce 3 orthogonal vectors as a right-handed coordinate system +atom_vec_tri.cpp: // flip 3rd vector if needed +atom_vec_tri.cpp: // create initial quaternion +atom_vec_tri.cpp: // bonus c1,c2,c3 = displacement of c1,c2,c3 from centroid +atom_vec_tri.cpp: // in basis of principal axes +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp: buf[i][4] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); +atom_vec_tri.cpp: buf[i][4] = rmass[i]/area; +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp: buf[2] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); +atom_vec_tri.cpp: buf[2] = rmass[i]/area; +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +atom_vec_tri.cpp:/* ---------------------------------------------------------------------- +atom_vec_tri.cpp:------------------------------------------------------------------------- */ +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +balance.cpp: http://lammps.sandia.gov, Sandia National Laboratories +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp://#define BALANCE_DEBUG 1 +balance.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files +balance.cpp:/* ---------------------------------------------------------------------- */ +balance.cpp:/* ---------------------------------------------------------------------- */ +balance.cpp: // check nfix in case all fixes have already been deleted +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: // parse required arguments +balance.cpp: // error checks +balance.cpp: // process remaining optional args +balance.cpp: // insure particles are in current box & update box via shrink-wrap +balance.cpp: // init entire system since comm->setup is done +balance.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc +balance.cpp: // must reset atom map after exchange() since it clears it +balance.cpp: // imbinit = initial imbalance +balance.cpp: // no load-balance if imbalance doesn't exceed threshold +balance.cpp: // unless switching from tiled to non tiled layout, then force rebalance +balance.cpp: // debug output of initial state +balance.cpp: // perform load-balance +balance.cpp: // style XYZ = explicit setting of cutting planes of logical 3d grid +balance.cpp: comm->xsplit[i] = i * 1.0/procgrid[0]; +balance.cpp: comm->ysplit[i] = i * 1.0/procgrid[1]; +balance.cpp: comm->zsplit[i] = i * 1.0/procgrid[2]; +balance.cpp: // style SHIFT = adjust cutting planes of logical 3d grid +balance.cpp: // style BISECTION = recursive coordinate bisectioning +balance.cpp: // reset proc sub-domains +balance.cpp: // for either brick or tiled comm style +balance.cpp: // move particles to new processors via irregular() +balance.cpp: // output of final result +balance.cpp: // check if any particles were lost +balance.cpp: // imbfinal = final imbalance +balance.cpp: // stats output +balance.cpp: fprintf(screen," initial/final max load/proc = %g %g\n", +balance.cpp: fprintf(screen," initial/final imbalance factor = %g %g\n", +balance.cpp: fprintf(logfile," initial/final max load/proc = %g %g\n", +balance.cpp: fprintf(logfile," initial/final imbalance factor = %g %g\n", +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: // count max number of weight settings +balance.cpp: // output file +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp: return imbalance = max load per proc / ave load per proc +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: if (maxcost > 0.0) imbalance = maxcost / (totalcost/nprocs); +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: // NOTE: this logic is specific to orthogonal boxes, not triclinic +balance.cpp: // shrink-wrap simulation box around atoms for input to RCB +balance.cpp: // leads to better-shaped sub-boxes when atoms are far from box boundaries +balance.cpp: // invoke RCB +balance.cpp: // then invert() to create list of proc assignments for my atoms +balance.cpp: // NOTE: (3/2017) can remove undocumented "old" option at some point +balance.cpp: // ditto in rcb.cpp +balance.cpp: // reset RCB lo/hi bounding box to full simulation box as needed +balance.cpp: // store RCB cut, dim, lo/hi box in CommTiled +balance.cpp: // cut and lo/hi need to be in fractional form so can +balance.cpp: // OK if changes by epsilon from what RCB used since atoms +balance.cpp: // will subsequently migrate to new owning procs by exchange() anyway +balance.cpp: // ditto for atoms exactly on lo/hi RCB box boundaries due to ties +balance.cpp: if (idim >= 0) comm->rcbcutfrac = (rcb->cut - boxlo[idim]) / prd[idim]; +balance.cpp: mysplit[0][0] = (lo[0] - boxlo[0]) / prd[0]; +balance.cpp: else mysplit[0][1] = (hi[0] - boxlo[0]) / prd[0]; +balance.cpp: mysplit[1][0] = (lo[1] - boxlo[1]) / prd[1]; +balance.cpp: else mysplit[1][1] = (hi[1] - boxlo[1]) / prd[1]; +balance.cpp: mysplit[2][0] = (lo[2] - boxlo[2]) / prd[2]; +balance.cpp: else mysplit[2][1] = (hi[2] - boxlo[2]) / prd[2]; +balance.cpp: // return list of procs to send my atoms to +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: // if current layout is TILED, set initial uniform splits in Comm +balance.cpp: // this gives starting point to subsequent shift balancing +balance.cpp: for (int i = 0; i < procgrid[0]; i++) xsplit[i] = i * 1.0/procgrid[0]; +balance.cpp: for (int i = 0; i < procgrid[1]; i++) ysplit[i] = i * 1.0/procgrid[1]; +balance.cpp: for (int i = 0; i < procgrid[2]; i++) zsplit[i] = i * 1.0/procgrid[2]; +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: // no balancing if no atoms +balance.cpp: // set delta for 1d balancing = root of threshold +balance.cpp: // root = # of dimensions being balanced on +balance.cpp: double delta = pow(stopthresh,1.0/ndim) - 1.0; +balance.cpp: // all balancing done in lamda coords +balance.cpp: // loop over dimensions in balance string +balance.cpp: // split = ptr to xyz split in Comm +balance.cpp: // initial count and sum +balance.cpp: // target[i] = desired sum at split I +balance.cpp: for (i = 0; i < np; i++) target[i] = totalcost/np * i; +balance.cpp: // lo[i] = closest split <= split[i] with a sum <= target +balance.cpp: // hi[i] = closest split >= split[i] with a sum >= target +balance.cpp: // iterate until balanced +balance.cpp: // stop if no change in splits, b/c all targets are met exactly +balance.cpp: // stop if all split sums are within delta of targets +balance.cpp: // this is a 1d test of particle count per slice +balance.cpp: // assumption is that this is sufficient accuracy +balance.cpp: // for 3d imbalance factor to reach threshold +balance.cpp: if (fabs(1.0*(sum[i]-target[i]))/target[i] > delta) doneflag = 0; +balance.cpp: // eliminate final adjacent splits that are duplicates +balance.cpp: // can happen if particle distribution is narrow and Nitermax is small +balance.cpp: // set lo = midpt between splits +balance.cpp: // spread duplicates out evenly between bounding midpts with non-duplicates +balance.cpp: // i,j = lo/hi indices of set of duplicate splits +balance.cpp: // delta = new spacing between duplicates +balance.cpp: // bounding midpts = lo[i-1] and lo[j] +balance.cpp: delta = (lo[j] - lo[i-1]) / (j-i+2); +balance.cpp: // sanity check on bad duplicate or inverted splits +balance.cpp: // zero or negative width sub-domains will break Comm class +balance.cpp: // should never happen if recursive multisection algorithm is correct +balance.cpp: /* +balance.cpp: */ +balance.cpp: // stop at this point in bstr if imbalance factor < threshold +balance.cpp: // this is a true 3d test of particle count per processor +balance.cpp: // restore real coords +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp: lo/hi = split values that bound current split +balance.cpp: update lo/hi to reflect sums at current split values +balance.cpp: recursive bisectioning zooms in on each cut by halving lo/hi +balance.cpp: return 0 if no changes in any splits, b/c they are all perfect +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: // reset lo/hi based on current sum and splits +balance.cpp: // insure lo is monotonically increasing, ties are OK +balance.cpp: // insure hi is monotonically decreasing, ties are OK +balance.cpp: // this effectively uses info from nearby splits +balance.cpp: // to possibly tighten bounds on lo/hi +balance.cpp: fraction = 1.0*(target[i]-losum[i]) / (hisum[i]-losum[i]); +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp: return imbalance factor = max load per proc / ave load per proc +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: // one proc's particles may map to many partitions, so must Allreduce +balance.cpp: if (maxcost > 0.0) imbalance = maxcost / (totalcost/nprocs); +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: // insure vec[lo] <= value < vec[hi] at every iteration +balance.cpp: // done when lo,hi are adjacent +balance.cpp: int index = (lo+hi)/2; +balance.cpp: index = (lo+hi)/2; +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: // Allgather each proc's sub-box +balance.cpp: // could use Gather, but that requires MPI to alloc memory +balance.cpp: // proc 0 writes out nodal coords +balance.cpp: // some will be duplicates +balance.cpp: // write out one square/cube per processor for 2d/3d +balance.cpp:/* ---------------------------------------------------------------------- +balance.cpp:------------------------------------------------------------------------- */ +balance.cpp: fprintf(stderr," Imbalance factor: %g\n",1.0*max*np/target[np]); +body.cpp:/* ---------------------------------------------------------------------- +body.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +body.cpp: http://lammps.sandia.gov, Sandia National Laboratories +body.cpp:------------------------------------------------------------------------- */ +body.cpp:/* ---------------------------------------------------------------------- */ +body.cpp:/* ---------------------------------------------------------------------- */ +bond.cpp:/* ---------------------------------------------------------------------- +bond.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +bond.cpp: http://lammps.sandia.gov, Sandia National Laboratories +bond.cpp:------------------------------------------------------------------------- */ +bond.cpp:/* ----------------------------------------------------------------------- +bond.cpp:------------------------------------------------------------------------- */ +bond.cpp:/* ---------------------------------------------------------------------- */ +bond.cpp:/* ---------------------------------------------------------------------- +bond.cpp:------------------------------------------------------------------------- */ +bond.cpp:/* ---------------------------------------------------------------------- +bond.cpp:------------------------------------------------------------------------- */ +bond.cpp: eflag_atom = eflag / 2; +bond.cpp: vflag_atom = vflag / 4; +bond.cpp: // reallocate per-atom arrays if necessary +bond.cpp: // zero accumulators +bond.cpp:/* ---------------------------------------------------------------------- +bond.cpp:------------------------------------------------------------------------- */ +bond.cpp:/* ---------------------------------------------------------------------- +bond.cpp: write a table of bond potential energy/force vs distance to a file +bond.cpp:------------------------------------------------------------------------- */ +bond.cpp: // parse optional arguments +bond.cpp: error->all(FLERR,"Invalid rlo/rhi values in bond_write command"); +bond.cpp: // open file in append mode +bond.cpp: // print header in format used by bond_style table +bond.cpp: // initialize potentials before evaluating bond potential +bond.cpp: // insures all bond coeffs are set and force constants +bond.cpp: // also initialize neighbor so that neighbor requests are processed +bond.cpp: // NOTE: might be safest to just do lmp->init() +bond.cpp: // evaluate energy and force at each of N distances +bond.cpp: // note that Bond::single() takes r**2 and returns f/r. +bond.cpp: const double dr = (outer-inner) / static_cast(n-1); +bond.cpp:/* ---------------------------------------------------------------------- */ +bond.cpp:/* ----------------------------------------------------------------------- +bond.cpp:-------------------------------------------------------------------------- */ +bond_hybrid.cpp:/* ---------------------------------------------------------------------- +bond_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +bond_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories +bond_hybrid.cpp:------------------------------------------------------------------------- */ +bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ +bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ +bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ +bond_hybrid.cpp: // save ptrs to original bondlist +bond_hybrid.cpp: // if this is re-neighbor step, create sub-style bondlists +bond_hybrid.cpp: // nbondlist[] = length of each sub-style list +bond_hybrid.cpp: // realloc sub-style bondlist if necessary +bond_hybrid.cpp: // load sub-style bondlist with 3 values from original bondlist +bond_hybrid.cpp: // call each sub-style's compute function +bond_hybrid.cpp: // set neighbor->bondlist to sub-style bondlist before call +bond_hybrid.cpp: // accumulate sub-style global/peratom energy/virial in hybrid +bond_hybrid.cpp: // restore ptrs to original bondlist +bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ +bond_hybrid.cpp:/* ---------------------------------------------------------------------- +bond_hybrid.cpp:------------------------------------------------------------------------- */ +bond_hybrid.cpp: // delete old lists, since cannot just change settings +bond_hybrid.cpp: // count sub-styles by skipping numeric args +bond_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric word +bond_hybrid.cpp: // need a better way to skip these exceptions +bond_hybrid.cpp: // allocate list of sub-styles +bond_hybrid.cpp: // allocate each sub-style and call its settings() with subset of args +bond_hybrid.cpp: // allocate uses suffix, but don't store suffix version in keywords, +bond_hybrid.cpp: // else syntax in coeff() will not match +bond_hybrid.cpp: // define subset of args for a sub-style by skipping numeric args +bond_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric +bond_hybrid.cpp: // need a better way to skip these exceptions +bond_hybrid.cpp:/* ---------------------------------------------------------------------- +bond_hybrid.cpp:---------------------------------------------------------------------- */ +bond_hybrid.cpp: // 2nd arg = bond sub-style name +bond_hybrid.cpp: // allow for "none" as valid sub-style name +bond_hybrid.cpp: // move 1st arg to 2nd arg +bond_hybrid.cpp: // just copy ptrs, since arg[] points into original input line +bond_hybrid.cpp: // invoke sub-style coeff() starting with 1st arg +bond_hybrid.cpp: // set setflag and which type maps to which sub-style +bond_hybrid.cpp: // if sub-style is none: set hybrid setflag, wipe out map +bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ +bond_hybrid.cpp:/* ---------------------------------------------------------------------- +bond_hybrid.cpp:------------------------------------------------------------------------- */ +bond_hybrid.cpp:/* ---------------------------------------------------------------------- +bond_hybrid.cpp:------------------------------------------------------------------------- */ +bond_hybrid.cpp:/* ---------------------------------------------------------------------- +bond_hybrid.cpp:------------------------------------------------------------------------- */ +bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ +bond_hybrid.cpp:/* ---------------------------------------------------------------------- +bond_hybrid.cpp:------------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- +bond_zero.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +bond_zero.cpp: http://lammps.sandia.gov, Sandia National Laboratories +bond_zero.cpp:------------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- +bond_zero.cpp:------------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- +bond_zero.cpp:------------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- +bond_zero.cpp:------------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- +bond_zero.cpp:------------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- +bond_zero.cpp:------------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- +bond_zero.cpp:------------------------------------------------------------------------- */ +bond_zero.cpp:/* ---------------------------------------------------------------------- */ +change_box.cpp:/* ---------------------------------------------------------------------- +change_box.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +change_box.cpp: http://lammps.sandia.gov, Sandia National Laboratories +change_box.cpp:------------------------------------------------------------------------- */ +change_box.cpp:/* ---------------------------------------------------------------------- */ +change_box.cpp:/* ---------------------------------------------------------------------- */ +change_box.cpp: // group +change_box.cpp: // parse operation arguments +change_box.cpp: // allocate ops to max possible length +change_box.cpp: // volume option does not increment nops +change_box.cpp: // read options from end of input line +change_box.cpp: // compute scale factors if FINAL,DELTA used since they have distance units +change_box.cpp: // perform sequence of operations +change_box.cpp: // first insure atoms are in current box & update box via shrink-wrap +change_box.cpp: // no exchange() since doesn't matter if atoms are assigned to correct procs +change_box.cpp: // save current box state so can remap atoms from it, if requested +change_box.cpp: "Cannot change box ortho/triclinic with dumps defined"); +change_box.cpp: "Cannot change box ortho/triclinic with " +change_box.cpp: "Cannot change box ortho/triclinic with dumps defined"); +change_box.cpp: "Cannot change box ortho/triclinic with " +change_box.cpp: // convert atoms to lamda coords, using last box state +change_box.cpp: // convert atoms back to box coords, using current box state +change_box.cpp: // save current box state +change_box.cpp: // clean up +change_box.cpp: // apply shrink-wrap boundary conditions +change_box.cpp: // move atoms back inside simulation box and to new processors +change_box.cpp: // use remap() instead of pbc() +change_box.cpp: // in case box moved a long distance relative to atoms +change_box.cpp: // use irregular() in case box moved a long distance relative to atoms +change_box.cpp: // check if any atoms were lost +change_box.cpp:/* ---------------------------------------------------------------------- +change_box.cpp:------------------------------------------------------------------------- */ +change_box.cpp:/* ---------------------------------------------------------------------- +change_box.cpp:------------------------------------------------------------------------- */ +change_box.cpp:/* ---------------------------------------------------------------------- +change_box.cpp: reset box lengths of dim1/2 to preserve old volume +change_box.cpp:------------------------------------------------------------------------- */ +change_box.cpp: // invoke set_initial_box() +change_box.cpp: // in case change by caller to dim3 was invalid or on shrink-wrapped dim +change_box.cpp: // calculate newvol using boxlo/hi since xyz prd are not yet reset +change_box.cpp: double scale = oldvol/newvol; +change_box.cpp: // change dim1 only +change_box.cpp: // change dim1 and dim2, keeping their relative aspect ratio constant +change_box.cpp: // both are scaled by sqrt(scale) +citeme.cpp:/* ---------------------------------------------------------------------- +citeme.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +citeme.cpp: http://lammps.sandia.gov, Sandia National Laboratories +citeme.cpp:------------------------------------------------------------------------- */ +citeme.cpp: "following references. See http://lammps.sandia.gov/cite.html\n" +citeme.cpp:/* ---------------------------------------------------------------------- */ +citeme.cpp:/* ---------------------------------------------------------------------- +citeme.cpp:------------------------------------------------------------------------- */ +citeme.cpp:/* ---------------------------------------------------------------------- +citeme.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +comm_brick.cpp: http://lammps.sandia.gov, Sandia National Laboratories +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:enum{SINGLE,MULTI}; // same as in Comm +comm_brick.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files +comm_brick.cpp:/* ---------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- */ +comm_brick.cpp://IMPORTANT: we *MUST* pass "*oldcomm" to the Comm initializer here, as +comm_brick.cpp:// the code below *requires* that the (implicit) copy constructor +comm_brick.cpp:// for Comm is run and thus creating a shallow copy of "oldcomm". +comm_brick.cpp:// The call to Comm::copy_arrays() then converts the shallow copy +comm_brick.cpp:// into a deep copy of the class with the new layout. +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // bufextra = max size of one exchanged atom +comm_brick.cpp: // = allowed overflow of sendbuf in exchange() +comm_brick.cpp: // atomvec, fix reset these 2 maxexchange values if needed +comm_brick.cpp: // only necessary if their size > BUFEXTRA +comm_brick.cpp:/* ---------------------------------------------------------------------- */ +comm_brick.cpp: // memory for multi-style communication +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // cutghost[] = max distance at which ghost atoms need to be acquired +comm_brick.cpp: // for orthogonal: +comm_brick.cpp: // cutghost is in box coords = neigh->cutghost in all 3 dims +comm_brick.cpp: // for triclinic: +comm_brick.cpp: // neigh->cutghost = distance between tilted planes in box coords +comm_brick.cpp: // cutghost is in lamda coords = distance between those planes +comm_brick.cpp: // for multi: +comm_brick.cpp: // cutghostmulti = same as cutghost, only for each atom type +comm_brick.cpp: // recvneed[idim][0/1] = # of procs away I recv atoms from, within cutghost +comm_brick.cpp: // 0 = from left, 1 = from right +comm_brick.cpp: // do not cross non-periodic boundaries, need[2] = 0 for 2d +comm_brick.cpp: // sendneed[idim][0/1] = # of procs away I send atoms to +comm_brick.cpp: // 0 = to left, 1 = to right +comm_brick.cpp: // set equal to recvneed[idim][1/0] of neighbor proc +comm_brick.cpp: // maxneed[idim] = max procs away any proc recvs atoms in either direction +comm_brick.cpp: // layout = UNIFORM = uniform sized sub-domains: +comm_brick.cpp: // maxneed is directly computable from sub-domain size +comm_brick.cpp: // limit to procgrid-1 for non-PBC +comm_brick.cpp: // recvneed = maxneed except for procs near non-PBC +comm_brick.cpp: // sendneed = recvneed of neighbor on each side +comm_brick.cpp: // layout = NONUNIFORM = non-uniform sized sub-domains: +comm_brick.cpp: // compute recvneed via updown() which accounts for non-PBC +comm_brick.cpp: // sendneed = recvneed of neighbor on each side +comm_brick.cpp: // maxneed via Allreduce() of recvneed +comm_brick.cpp: maxneed[0] = static_cast (cutghost[0] * procgrid[0] / prd[0]) + 1; +comm_brick.cpp: maxneed[1] = static_cast (cutghost[1] * procgrid[1] / prd[1]) + 1; +comm_brick.cpp: maxneed[2] = static_cast (cutghost[2] * procgrid[2] / prd[2]) + 1; +comm_brick.cpp: // allocate comm memory +comm_brick.cpp: // setup parameters for each exchange: +comm_brick.cpp: // sendproc = proc to send to at each swap +comm_brick.cpp: // recvproc = proc to recv from at each swap +comm_brick.cpp: // for mode SINGLE: +comm_brick.cpp: // slablo/slabhi = boundaries for slab of atoms to send at each swap +comm_brick.cpp: // use -BIG/midpt/BIG to insure all atoms included even if round-off occurs +comm_brick.cpp: // if round-off, atoms recvd across PBC can be < or > than subbox boundary +comm_brick.cpp: // note that borders() only loops over subset of atoms during each swap +comm_brick.cpp: // treat all as PBC here, non-PBC is handled in borders() via r/s need[][] +comm_brick.cpp: // for mode MULTI: +comm_brick.cpp: // multilo/multihi is same, with slablo/slabhi for each atom type +comm_brick.cpp: // pbc_flag: 0 = nothing across a boundary, 1 = something across a boundary +comm_brick.cpp: // pbc = -1/0/1 for PBC factor in each of 3/6 orthogonal/triclinic dirs +comm_brick.cpp: // for triclinic, slablo/hi and pbc_border will be used in lamda (0-1) coords +comm_brick.cpp: // 1st part of if statement is sending to the west/south/down +comm_brick.cpp: // 2nd part of if statement is sending to the east/north/up +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp: walk up/down the extent of nearby processors in dim and dir +comm_brick.cpp: dir = 0/1 = walk to left/right +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: frac = cutghost[dim]/prd; +comm_brick.cpp: frac = cutghost[dim]/prd; +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp: other per-atom attributes may also be sent via pack/unpack routines +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // exchange data with another proc +comm_brick.cpp: // if other proc is self, just copy +comm_brick.cpp: // if comm_x_only set, exchange or copy directly to x, don't unpack +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp: other per-atom attributes may also be sent via pack/unpack routines +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // exchange data with another proc +comm_brick.cpp: // if other proc is self, just copy +comm_brick.cpp: // if comm_f_only set, exchange or copy directly from f, don't pack +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // clear global->local map for owned and ghost atoms +comm_brick.cpp: // b/c atoms migrate to new procs in exchange() and +comm_brick.cpp: // new ghosts are created in borders() +comm_brick.cpp: // map_set() is done at end of borders() +comm_brick.cpp: // clear ghost count and any ghost bonus data internal to AtomVec +comm_brick.cpp: // insure send buf is large enough for single atom +comm_brick.cpp: // bufextra = max size of one atom = allowed overflow of sendbuf +comm_brick.cpp: // fixes can change per-atom size requirement on-the-fly +comm_brick.cpp: // subbox bounds for orthogonal or triclinic +comm_brick.cpp: // loop over dimensions +comm_brick.cpp: // fill buffer with atoms leaving my box, using < and >= +comm_brick.cpp: // when atom is deleted, fill it in with last atom +comm_brick.cpp: // send/recv atoms in both directions +comm_brick.cpp: // send size of message first so receiver can realloc buf_recv if needed +comm_brick.cpp: // if 1 proc in dimension, no send/recv +comm_brick.cpp: // set nrecv = 0 so buf_send atoms will be lost +comm_brick.cpp: // if 2 procs in dimension, single send/recv +comm_brick.cpp: // if more than 2 procs in dimension, send/recv to both neighbors +comm_brick.cpp: // check incoming atoms to see if they are in my box +comm_brick.cpp: // if so, add to my list +comm_brick.cpp: // box check is only for this dimension, +comm_brick.cpp: // atom may be passed to another proc in later dims +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // do swaps over all 3 dimensions +comm_brick.cpp: // find atoms within slab boundaries lo/hi using <= and >= +comm_brick.cpp: // check atoms between nfirst and nlast +comm_brick.cpp: // for first swaps in a dim, check owned and ghost +comm_brick.cpp: // for later swaps in a dim, only check newly arrived ghosts +comm_brick.cpp: // store sent atom indices in sendlist for use in future timesteps +comm_brick.cpp: // sendflag = 0 if I do not send on this swap +comm_brick.cpp: // sendneed test indicates receiver no longer requires data +comm_brick.cpp: // e.g. due to non-PBC or non-uniform sub-domains +comm_brick.cpp: if (ineed/2 >= sendneed[dim][ineed % 2]) sendflag = 0; +comm_brick.cpp: // find send atoms according to SINGLE vs MULTI +comm_brick.cpp: // all atoms eligible versus only atoms in bordergroup +comm_brick.cpp: // can only limit loop to bordergroup for first sends (ineed < 2) +comm_brick.cpp: // on these sends, break loop in two: owned (in group) and ghost +comm_brick.cpp: // pack up list of border atoms +comm_brick.cpp: // swap atoms with other proc +comm_brick.cpp: // no MPI calls except SendRecv if nsend/nrecv = 0 +comm_brick.cpp: // put incoming ghosts at end of my atom arrays +comm_brick.cpp: // if swapping with self, simply copy, no messages +comm_brick.cpp: // unpack buffer +comm_brick.cpp: // set all pointers & counters +comm_brick.cpp: // insure send/recv buffers are long enough for all forward & reverse comm +comm_brick.cpp: // reset global->local map +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // pack buffer +comm_brick.cpp: // exchange with another proc +comm_brick.cpp: // if self, set recv buffer to send buffer +comm_brick.cpp: // unpack buffer +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // pack buffer +comm_brick.cpp: // exchange with another proc +comm_brick.cpp: // if self, set recv buffer to send buffer +comm_brick.cpp: // unpack buffer +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp: size/nsize used only to set recv buffer limit +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // pack buffer +comm_brick.cpp: // exchange with another proc +comm_brick.cpp: // if self, set recv buffer to send buffer +comm_brick.cpp: // unpack buffer +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp: size/nsize used only to set recv buffer limit +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // pack buffer +comm_brick.cpp: // exchange with another proc +comm_brick.cpp: // if self, set recv buffer to send buffer +comm_brick.cpp: // unpack buffer +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp: handshake sizes before each Irecv/Send to insure buf_recv is big enough +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // pack buffer +comm_brick.cpp: // exchange with another proc +comm_brick.cpp: // if self, set recv buffer to send buffer +comm_brick.cpp: // unpack buffer +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // pack buffer +comm_brick.cpp: // exchange with another proc +comm_brick.cpp: // if self, set recv buffer to send buffer +comm_brick.cpp: // unpack buffer +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // pack buffer +comm_brick.cpp: // exchange with another proc +comm_brick.cpp: // if self, set recv buffer to send buffer +comm_brick.cpp: // unpack buffer +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // pack buffer +comm_brick.cpp: // exchange with another proc +comm_brick.cpp: // if self, set recv buffer to send buffer +comm_brick.cpp: // unpack buffer +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // pack buffer +comm_brick.cpp: // exchange with another proc +comm_brick.cpp: // if self, set recv buffer to send buffer +comm_brick.cpp: // unpack buffer +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // insure send/recv bufs are big enough for nsize +comm_brick.cpp: // based on smax/rmax from most recent borders() invocation +comm_brick.cpp: // pack buffer +comm_brick.cpp: // exchange with another proc +comm_brick.cpp: // if self, set recv buffer to send buffer +comm_brick.cpp: // unpack buffer +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: // loop over dimensions +comm_brick.cpp: // no exchange if only one proc in a dimension +comm_brick.cpp: // send/recv info in both directions using same buf_recv +comm_brick.cpp: // if 2 procs in dimension, single send/recv +comm_brick.cpp: // if more than 2 procs in dimension, send/recv to both neighbors +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp: if flag = 0, don't need to realloc with copy, just free/malloc +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp: free/malloc the size of the recv buffer as needed with BUFFACTOR +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp:/* ---------------------------------------------------------------------- +comm_brick.cpp:------------------------------------------------------------------------- */ +comm_brick.cpp: bytes += nprocs * sizeof(int); // grid2proc +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +comm.cpp: http://lammps.sandia.gov, Sandia National Laboratories +comm.cpp:------------------------------------------------------------------------- */ +comm.cpp:#define BUFMIN 1000 // also in comm styles +comm.cpp:enum{SINGLE,MULTI}; // same as in Comm sub-styles +comm.cpp:enum{MULTIPLE}; // same as in ProcMap +comm.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files +comm.cpp:/* ---------------------------------------------------------------------- */ +comm.cpp: // use of OpenMP threads +comm.cpp: // query OpenMP for number of threads/process set by user at run-time +comm.cpp: // if the OMP_NUM_THREADS environment variable is not set, we default +comm.cpp: // to using 1 thread. This follows the principle of the least surprise, +comm.cpp: // while practically all OpenMP implementations violate it by using +comm.cpp: // as many threads as there are (virtual) CPU cores by default. +comm.cpp: // enforce consistent number of threads across all MPI tasks +comm.cpp:/* ---------------------------------------------------------------------- */ +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp: all public/protected vectors/arrays in parent Comm class must be copied +comm.cpp:------------------------------------------------------------------------- */ +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp:------------------------------------------------------------------------- */ +comm.cpp: // check warn if any proc's subbox is smaller than neigh skin +comm.cpp: // since may lead to lost atoms in exchange() +comm.cpp: // really should check every exchange() in case box size is shrinking +comm.cpp: // but seems overkill to do that (fix balance does perform this check) +comm.cpp: // comm_only = 1 if only x,f are exchanged in forward/reverse comm +comm.cpp: // comm_x_only = 0 if ghost_velocity since velocities are added +comm.cpp: // set per-atom sizes for forward/reverse/border comm +comm.cpp: // augment by velocity and fix quantities if needed +comm.cpp: // per-atom limits for communication +comm.cpp: // maxexchange = max # of datums in exchange comm, set in exchange() +comm.cpp: // maxforward = # of datums in largest forward comm +comm.cpp: // maxreverse = # of datums in largest reverse comm +comm.cpp: // query pair,fix,compute,dump for their requirements +comm.cpp: // pair style can force reverse comm even if newton off +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp:------------------------------------------------------------------------- */ +comm.cpp: // need to reset cutghostuser when switching comm mode +comm.cpp: // need to reset cutghostuser when switching comm mode +comm.cpp: "Use cutoff/multi keyword to set cutoff in multi mode"); +comm.cpp: } else if (strcmp(arg[iarg],"cutoff/multi") == 0) { +comm.cpp: "Cannot set cutoff/multi before simulation box is defined"); +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp:------------------------------------------------------------------------- */ +comm.cpp: else if (strcmp(arg[iarg+1],"cart/reorder") == 0) mapflag = CARTREORDER; +comm.cpp: // only receiver has otherflag dependency +comm.cpp: // error checks +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp:------------------------------------------------------------------------- */ +comm.cpp: // recv 3d proc grid of another partition if my 3d grid depends on it +comm.cpp: // create ProcMap class to create 3d grid and map procs to it +comm.cpp: // create 3d grid of processors +comm.cpp: // produces procgrid and coregrid (if relevant) +comm.cpp: // error check on procgrid +comm.cpp: // should not be necessary due to ProcMap +comm.cpp: // grid2proc[i][j][k] = proc that owns i,j,k location in 3d grid +comm.cpp: // map processor IDs to 3d processor grid +comm.cpp: // produces myloc, procneigh, grid2proc +comm.cpp: // print 3d grid info to screen and logfile +comm.cpp: // print 3d grid details to outfile +comm.cpp: // free ProcMap class +comm.cpp: // set xsplit,ysplit,zsplit for uniform spacings +comm.cpp: for (int i = 0; i < procgrid[0]; i++) xsplit[i] = i * 1.0/procgrid[0]; +comm.cpp: for (int i = 0; i < procgrid[1]; i++) ysplit[i] = i * 1.0/procgrid[1]; +comm.cpp: for (int i = 0; i < procgrid[2]; i++) zsplit[i] = i * 1.0/procgrid[2]; +comm.cpp: // set lamda box params after procs are assigned +comm.cpp: // only set once unless load-balancing occurs +comm.cpp: // send my 3d proc grid to another partition if requested +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp:------------------------------------------------------------------------- */ +comm.cpp: // initialize triclinic b/c coord2proc can be called before Comm::init() +comm.cpp: // via Irregular::migrate_atoms() +comm.cpp: igx = static_cast (procgrid[0] * (x[0]-boxlo[0]) / prd[0]); +comm.cpp: igy = static_cast (procgrid[1] * (x[1]-boxlo[1]) / prd[1]); +comm.cpp: igz = static_cast (procgrid[2] * (x[2]-boxlo[2]) / prd[2]); +comm.cpp: igx = binary((x[0]-boxlo[0])/prd[0],procgrid[0],xsplit); +comm.cpp: igy = binary((x[1]-boxlo[1])/prd[1],procgrid[1],ysplit); +comm.cpp: igz = binary((x[2]-boxlo[2])/prd[2],procgrid[2],zsplit); +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp:------------------------------------------------------------------------- */ +comm.cpp: // insure vec[lo] <= value < vec[hi] at every iteration +comm.cpp: // done when lo,hi are adjacent +comm.cpp: int index = (lo+hi)/2; +comm.cpp: index = (lo+hi)/2; +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp: callback() is invoked to allow caller to process/update each proc's inbuf +comm.cpp:------------------------------------------------------------------------- */ +comm.cpp: // no need to communicate without data +comm.cpp: if (self || loop < nprocs-1) callback(nbytes/nper,buf); +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp:------------------------------------------------------------------------- */ +comm.cpp:/* ---------------------------------------------------------------------- +comm.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +comm_tiled.cpp: http://lammps.sandia.gov, Sandia National Laboratories +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:enum{SINGLE,MULTI}; // same as in Comm +comm_tiled.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files +comm_tiled.cpp:/* ---------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- */ +comm_tiled.cpp://IMPORTANT: we *MUST* pass "*oldcomm" to the Comm initializer here, as +comm_tiled.cpp:// the code below *requires* that the (implicit) copy constructor +comm_tiled.cpp:// for Comm is run and thus creating a shallow copy of "oldcomm". +comm_tiled.cpp:// The call to Comm::copy_arrays() then converts the shallow copy +comm_tiled.cpp:// into a deep copy of the class with the new layout. +comm_tiled.cpp:/* ---------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // bufextra = max size of one exchanged atom +comm_tiled.cpp: // = allowed overflow of sendbuf in exchange() +comm_tiled.cpp: // atomvec, fix reset these 2 maxexchange values if needed +comm_tiled.cpp: // only necessary if their size > BUFEXTRA +comm_tiled.cpp:/* ---------------------------------------------------------------------- */ +comm_tiled.cpp: // temporary restrictions +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // domain properties used in setup method and methods it calls +comm_tiled.cpp: // set function pointers +comm_tiled.cpp: // if RCB decomp exists and just changed, gather needed global RCB info +comm_tiled.cpp: // set cutoff for comm forward and comm reverse +comm_tiled.cpp: // check that cutoff < any periodic box length +comm_tiled.cpp: // if cut = 0.0, set to epsilon to induce nearest neighbor comm +comm_tiled.cpp: // this is b/c sendproc is used below to infer touching exchange procs +comm_tiled.cpp: // exchange procs will be empty (leading to lost atoms) if sendproc = 0 +comm_tiled.cpp: // will reset sendproc/etc to 0 after exchange is setup, down below +comm_tiled.cpp: // setup forward/reverse communication +comm_tiled.cpp: // loop over 6 swap directions +comm_tiled.cpp: // determine which procs I will send to and receive from in each swap +comm_tiled.cpp: // done by intersecting ghost box with all proc sub-boxes it overlaps +comm_tiled.cpp: // sets nsendproc, nrecvproc, sendproc, recvproc +comm_tiled.cpp: // sets sendother, recvother, sendself, pbc_flag, pbc, sendbox +comm_tiled.cpp: // resets nprocmax +comm_tiled.cpp: // one = first ghost box in same periodic image +comm_tiled.cpp: // two = second ghost box wrapped across periodic boundary +comm_tiled.cpp: // either may not exist +comm_tiled.cpp: // noverlap = # of overlaps of box1/2 with procs via box_drop() +comm_tiled.cpp: // overlap = list of overlapping procs +comm_tiled.cpp: // if overlap with self, indexme = index of me in list +comm_tiled.cpp: // if self is in overlap list, move it to end of list +comm_tiled.cpp: // reallocate 2nd dimensions of all send/recv arrays, based on noverlap +comm_tiled.cpp: // # of sends of this swap = # of recvs of iswap +/- 1 +comm_tiled.cpp: // overlap how has list of noverlap procs +comm_tiled.cpp: // includes PBC effects +comm_tiled.cpp: // compute sendbox for each of my sends +comm_tiled.cpp: // obox = intersection of ghostbox with other proc's sub-domain +comm_tiled.cpp: // sbox = what I need to send to other proc +comm_tiled.cpp: // = sublo to MIN(sublo+cut,subhi) in idim, for idir = 0 +comm_tiled.cpp: // = MIN(subhi-cut,sublo) to subhi in idim, for idir = 1 +comm_tiled.cpp: // = obox in other 2 dims +comm_tiled.cpp: // if sbox touches other proc's sub-box boundaries in lower dims, +comm_tiled.cpp: // extend sbox in those lower dims to include ghost atoms +comm_tiled.cpp: // setup exchange communication = subset of forward/reverse comm procs +comm_tiled.cpp: // loop over dimensions +comm_tiled.cpp: // determine which procs I will exchange with in each dimension +comm_tiled.cpp: // subset of procs that touch my proc in forward/reverse comm +comm_tiled.cpp: // sets nexchproc & exchproc, resets nexchprocmax +comm_tiled.cpp: // overlap = list of procs that touch my sub-box in idim +comm_tiled.cpp: // proc can appear twice in list if touches in both directions +comm_tiled.cpp: // 2nd add-to-list checks to insure each proc appears exactly once +comm_tiled.cpp: // reallocate exchproc and exchnum if needed based on noverlap +comm_tiled.cpp: // reset sendproc/etc to 0 if cut is really 0.0 +comm_tiled.cpp: // reallocate MPI Requests and Statuses as needed +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: other per-atom attributes may also be sent via pack/unpack routines +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // exchange data with another set of procs in each swap +comm_tiled.cpp: // post recvs from all procs except self +comm_tiled.cpp: // send data to all procs except self +comm_tiled.cpp: // copy data to self if sendself is set +comm_tiled.cpp: // wait on all procs except self and unpack received data +comm_tiled.cpp: // if comm_x_only set, exchange or copy directly to x, don't unpack +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: other per-atom attributes may also be sent via pack/unpack routines +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // exchange data with another set of procs in each swap +comm_tiled.cpp: // post recvs from all procs except self +comm_tiled.cpp: // send data to all procs except self +comm_tiled.cpp: // copy data to self if sendself is set +comm_tiled.cpp: // wait on all procs except self and unpack received data +comm_tiled.cpp: // if comm_f_only set, exchange or copy directly from f, don't pack +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // clear global->local map for owned and ghost atoms +comm_tiled.cpp: // b/c atoms migrate to new procs in exchange() and +comm_tiled.cpp: // new ghosts are created in borders() +comm_tiled.cpp: // map_set() is done at end of borders() +comm_tiled.cpp: // clear ghost count and any ghost bonus data internal to AtomVec +comm_tiled.cpp: // insure send buf is large enough for single atom +comm_tiled.cpp: // bufextra = max size of one atom = allowed overflow of sendbuf +comm_tiled.cpp: // fixes can change per-atom size requirement on-the-fly +comm_tiled.cpp: // domain properties used in exchange method and methods it calls +comm_tiled.cpp: // subbox bounds for orthogonal or triclinic +comm_tiled.cpp: // loop over dimensions +comm_tiled.cpp: // fill buffer with atoms leaving my box, using < and >= +comm_tiled.cpp: // when atom is deleted, fill it in with last atom +comm_tiled.cpp: // send and recv atoms from neighbor procs that touch my sub-box in dim +comm_tiled.cpp: // no send/recv with self +comm_tiled.cpp: // send size of message first +comm_tiled.cpp: // receiver may receive multiple messages, realloc buf_recv if needed +comm_tiled.cpp: // check incoming atoms to see if I own it and they are in my box +comm_tiled.cpp: // if so, add to my list +comm_tiled.cpp: // box check is only for this dimension, +comm_tiled.cpp: // atom may be passed to another proc in later dims +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: one list is created per swap/proc that will be made +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // send/recv max one = max # of atoms in single send/recv for any swap +comm_tiled.cpp: // send/recv max all = max # of atoms in all sends/recvs within any swap +comm_tiled.cpp: // loop over swaps in all dimensions +comm_tiled.cpp: // find atoms within sendboxes using >= and < +comm_tiled.cpp: // hi test with ">" is important b/c don't want to send an atom +comm_tiled.cpp: // in lower dim (on boundary) that a proc will recv again in higher dim +comm_tiled.cpp: // for x-dim swaps, check owned atoms +comm_tiled.cpp: // for yz-dim swaps, check owned and ghost atoms +comm_tiled.cpp: // store sent atom indices in sendlist for use in future timesteps +comm_tiled.cpp: // NOTE: assume SINGLE mode, add logic for MULTI mode later +comm_tiled.cpp: // send sendnum counts to procs who recv from me except self +comm_tiled.cpp: // copy data to self if sendself is set +comm_tiled.cpp: // setup other per swap/proc values from sendnum and recvnum +comm_tiled.cpp: // insure send/recv buffers are large enough for this border comm swap +comm_tiled.cpp: // swap atoms with other procs using pack_border(), unpack_border() +comm_tiled.cpp: // use Waitall() instead of Waitany() because calls to unpack_border() +comm_tiled.cpp: // must increment per-atom arrays in ascending order +comm_tiled.cpp: // increment ghost atoms +comm_tiled.cpp: // insure send/recv buffers are long enough for all forward & reverse comm +comm_tiled.cpp: // send buf is for one forward or reverse sends to one proc +comm_tiled.cpp: // recv buf is for all forward or reverse recvs in one swap +comm_tiled.cpp: // reset global->local map +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: size/nsize used only to set recv buffer limit +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: size/nsize used only to set recv buffer limit +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // insure send/recv bufs are big enough for nsize +comm_tiled.cpp: // based on smaxone/rmaxall from most recent borders() invocation +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: determine overlap list of Noverlap procs the lo/hi box overlaps +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // NOTE: this is not triclinic compatible +comm_tiled.cpp: // NOTE: these error messages are internal sanity checks +comm_tiled.cpp: // should not occur, can be removed at some point +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: determine overlap list of Noverlap procs the lo/hi box overlaps +comm_tiled.cpp: no need to split lo/hi box as recurse b/c OK if box extends outside RCB box +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // end recursion when partition is a single proc +comm_tiled.cpp: // add proc to overlap list +comm_tiled.cpp: // drop box on each side of cut it extends beyond +comm_tiled.cpp: // use > and < criteria so does not include a box it only touches +comm_tiled.cpp: // procmid = 1st processor in upper half of partition +comm_tiled.cpp: // = location in tree that stores this cut +comm_tiled.cpp: // dim = 0,1,2 dimension of cut +comm_tiled.cpp: // cut = position of cut +comm_tiled.cpp: int procmid = proclower + (procupper - proclower) / 2 + 1; +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: return other box owned by proc as lo/hi corner pts +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: return other box owned by proc as lo/hi corner pts +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // sending to left +comm_tiled.cpp: // only touches if proc hi = my lo, or if proc hi = boxhi and my lo = boxlo +comm_tiled.cpp: // sending to right +comm_tiled.cpp: // only touches if proc lo = my hi, or if proc lo = boxlo and my hi = boxhi +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: // end recursion when partition is a single proc +comm_tiled.cpp: // return proc +comm_tiled.cpp: // drop point on side of cut it is on +comm_tiled.cpp: // use < criterion so point is not on high edge of proc sub-domain +comm_tiled.cpp: // procmid = 1st processor in upper half of partition +comm_tiled.cpp: // = location in tree that stores this cut +comm_tiled.cpp: // dim = 0,1,2 dimension of cut +comm_tiled.cpp: // cut = position of cut +comm_tiled.cpp: int procmid = proclower + (procupper - proclower) / 2 + 1; +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: if flag = 0, don't need to realloc with copy, just free/malloc +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp: free/malloc the size of the recv buffer as needed with BUFFACTOR +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: nexchproc = new int[n/2]; +comm_tiled.cpp: nexchprocmax = new int[n/2]; +comm_tiled.cpp: exchproc = new int*[n/2]; +comm_tiled.cpp: exchnum = new int*[n/2]; +comm_tiled.cpp: for (int i = 0; i < n/2; i++) { +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +comm_tiled.cpp: for (int i = 0; i < n/2; i++) { +comm_tiled.cpp:/* ---------------------------------------------------------------------- +comm_tiled.cpp:------------------------------------------------------------------------- */ +compute_angle.cpp:/* ---------------------------------------------------------------------- +compute_angle.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_angle.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_angle.cpp:------------------------------------------------------------------------- */ +compute_angle.cpp:/* ---------------------------------------------------------------------- */ +compute_angle.cpp: // check if bond style hybrid exists +compute_angle.cpp:/* ---------------------------------------------------------------------- */ +compute_angle.cpp:/* ---------------------------------------------------------------------- */ +compute_angle.cpp: // recheck angle style in case it has been changed +compute_angle.cpp:/* ---------------------------------------------------------------------- */ +compute_angle_local.cpp:/* ---------------------------------------------------------------------- +compute_angle_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_angle_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_angle_local.cpp:------------------------------------------------------------------------- */ +compute_angle_local.cpp:/* ---------------------------------------------------------------------- */ +compute_angle_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute angle/local command"); +compute_angle_local.cpp: error->all(FLERR,"Compute angle/local used when angles are not allowed"); +compute_angle_local.cpp: else error->all(FLERR,"Invalid keyword in compute angle/local command"); +compute_angle_local.cpp:/* ---------------------------------------------------------------------- */ +compute_angle_local.cpp:/* ---------------------------------------------------------------------- */ +compute_angle_local.cpp: error->all(FLERR,"No angle style is defined for compute angle/local"); +compute_angle_local.cpp: // do initial memory allocation so that memory_usage() is correct +compute_angle_local.cpp:/* ---------------------------------------------------------------------- */ +compute_angle_local.cpp: // count local entries and compute angle info +compute_angle_local.cpp:/* ---------------------------------------------------------------------- +compute_angle_local.cpp:------------------------------------------------------------------------- */ +compute_angle_local.cpp: // c = cosine of angle +compute_angle_local.cpp: c /= r1*r2; +compute_angle_local.cpp: tbuf[n] = 180.0*acos(c)/MY_PI; +compute_angle_local.cpp:/* ---------------------------------------------------------------------- */ +compute_angle_local.cpp: // grow vector_local or array_local +compute_angle_local.cpp: memory->create(vlocal,nmax,"angle/local:vector_local"); +compute_angle_local.cpp: memory->create(alocal,nmax,nvalues,"angle/local:array_local"); +compute_angle_local.cpp:/* ---------------------------------------------------------------------- +compute_angle_local.cpp:------------------------------------------------------------------------- */ +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- +compute_angmom_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_angmom_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_angmom_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute angmom/chunk command"); +compute_angmom_chunk.cpp: // ID of compute chunk/atom +compute_angmom_chunk.cpp: // chunk-based data +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_angmom_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " +compute_angmom_chunk.cpp: "compute angmom/chunk"); +compute_angmom_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_angmom_chunk.cpp: error->all(FLERR,"Compute angmom/chunk does not use chunk/atom compute"); +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_angmom_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_angmom_chunk.cpp: // extract ichunk index vector from compute +compute_angmom_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_angmom_chunk.cpp: // zero local per-chunk values +compute_angmom_chunk.cpp: // compute COM for each chunk +compute_angmom_chunk.cpp: comall[i][0] /= masstotal[i]; +compute_angmom_chunk.cpp: comall[i][1] /= masstotal[i]; +compute_angmom_chunk.cpp: comall[i][2] /= masstotal[i]; +compute_angmom_chunk.cpp: // compute angmom for each chunk +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- +compute_angmom_chunk.cpp: lock methods: called by fix ave/time +compute_angmom_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_angmom_chunk.cpp: by passing lock info along to compute chunk/atom +compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- +compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- +compute_angmom_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- +compute_angmom_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- +compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- +compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- +compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ +compute_angmom_chunk.cpp: memory->create(massproc,maxchunk,"angmom/chunk:massproc"); +compute_angmom_chunk.cpp: memory->create(masstotal,maxchunk,"angmom/chunk:masstotal"); +compute_angmom_chunk.cpp: memory->create(com,maxchunk,3,"angmom/chunk:com"); +compute_angmom_chunk.cpp: memory->create(comall,maxchunk,3,"angmom/chunk:comall"); +compute_angmom_chunk.cpp: memory->create(angmom,maxchunk,3,"angmom/chunk:angmom"); +compute_angmom_chunk.cpp: memory->create(angmomall,maxchunk,3,"angmom/chunk:angmomall"); +compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- +compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ +compute_bond.cpp:/* ---------------------------------------------------------------------- +compute_bond.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_bond.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_bond.cpp:------------------------------------------------------------------------- */ +compute_bond.cpp:/* ---------------------------------------------------------------------- */ +compute_bond.cpp: // check if bond style hybrid exists +compute_bond.cpp:/* ---------------------------------------------------------------------- */ +compute_bond.cpp:/* ---------------------------------------------------------------------- */ +compute_bond.cpp: // recheck bond style in case it has been changed +compute_bond.cpp:/* ---------------------------------------------------------------------- */ +compute_bond_local.cpp:/* ---------------------------------------------------------------------- +compute_bond_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_bond_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_bond_local.cpp:------------------------------------------------------------------------- */ +compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ +compute_bond_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute bond/local command"); +compute_bond_local.cpp: error->all(FLERR,"Compute bond/local used when bonds are not allowed"); +compute_bond_local.cpp: else error->all(FLERR,"Invalid keyword in compute bond/local command"); +compute_bond_local.cpp: // set singleflag if need to call bond->single() +compute_bond_local.cpp: // set velflag if compute any quantities based on velocities +compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ +compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ +compute_bond_local.cpp: error->all(FLERR,"No bond style is defined for compute bond/local"); +compute_bond_local.cpp: // set ghostvelflag if need to acquire ghost atom velocities +compute_bond_local.cpp: // do initial memory allocation so that memory_usage() is correct +compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ +compute_bond_local.cpp: // count local entries and compute bond info +compute_bond_local.cpp:/* ---------------------------------------------------------------------- +compute_bond_local.cpp:------------------------------------------------------------------------- */ +compute_bond_local.cpp: // communicate ghost velocities if needed +compute_bond_local.cpp: // loop over all atoms and their bonds +compute_bond_local.cpp: invmasstotal = 1.0 / (masstotal); +compute_bond_local.cpp: // r12 = unit bond vector from atom1 to atom2 +compute_bond_local.cpp: // delr = vector from COM to each atom +compute_bond_local.cpp: // delv = velocity of each atom relative to COM +compute_bond_local.cpp: // vpar = component of delv parallel to bond vector +compute_bond_local.cpp: // vvib = relative velocity of 2 atoms along bond direction +compute_bond_local.cpp: // vvib < 0 for 2 atoms moving towards each other +compute_bond_local.cpp: // vvib > 0 for 2 atoms moving apart +compute_bond_local.cpp: // vrotsq = tangential speed squared of atom1 only +compute_bond_local.cpp: // omegasq = omega squared, and is the same for atom1 and atom2 +compute_bond_local.cpp: omegasq = vrotsq / MathExtra::lensq3(delr1); +compute_bond_local.cpp: // sanity check: engtotal = engtrans + engvib + engrot +compute_bond_local.cpp: //engtot = 0.5 * (mass1*MathExtra::lensq3(v[atom1]) + +compute_bond_local.cpp: // mass2*MathExtra::lensq3(v[atom2])); +compute_bond_local.cpp: //if (fabs(engtot-engtrans-engvib-engrot) > EPSILON) +compute_bond_local.cpp: // error->one(FLERR,"Sanity check on 3 energy components failed"); +compute_bond_local.cpp: // scale energies by units +compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ +compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ +compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ +compute_bond_local.cpp: // grow vector_local or array_local +compute_bond_local.cpp: memory->create(vlocal,nmax,"bond/local:vector_local"); +compute_bond_local.cpp: memory->create(alocal,nmax,nvalues,"bond/local:array_local"); +compute_bond_local.cpp:/* ---------------------------------------------------------------------- +compute_bond_local.cpp:------------------------------------------------------------------------- */ +compute_centro_atom.cpp:/* ---------------------------------------------------------------------- +compute_centro_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_centro_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_centro_atom.cpp:------------------------------------------------------------------------- */ +compute_centro_atom.cpp:/* ---------------------------------------------------------------------- +compute_centro_atom.cpp:------------------------------------------------------------------------- */ +compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_centro_atom.cpp: if (narg < 4 || narg > 6) error->all(FLERR,"Illegal compute centro/atom command"); +compute_centro_atom.cpp: // default values +compute_centro_atom.cpp: // optional keywords +compute_centro_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute centro/atom command3"); +compute_centro_atom.cpp: else error->all(FLERR,"Illegal compute centro/atom command2"); +compute_centro_atom.cpp: } else error->all(FLERR,"Illegal compute centro/atom command1"); +compute_centro_atom.cpp: error->all(FLERR,"Illegal neighbor value for compute centro/atom command"); +compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_centro_atom.cpp: error->all(FLERR,"Compute centro/atom requires a pair style be defined"); +compute_centro_atom.cpp: if (strcmp(modify->compute[i]->style,"centro/atom") == 0) count++; +compute_centro_atom.cpp: error->warning(FLERR,"More than one compute centro/atom"); +compute_centro_atom.cpp: // need an occasional full neighbor list +compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_centro_atom.cpp: // grow centro array if necessary +compute_centro_atom.cpp: // grow array_atom array if axes_flag set +compute_centro_atom.cpp: memory->create(centro,nmax,"centro/atom:centro"); +compute_centro_atom.cpp: memory->create(centro,nmax,"centro/atom:centro"); +compute_centro_atom.cpp: memory->create(array_atom,nmax,size_peratom_cols,"centro/atom:array_atom"); +compute_centro_atom.cpp: // invoke full neighbor list (will copy or build if necessary) +compute_centro_atom.cpp: // npairs = number of unique pairs +compute_centro_atom.cpp: int nhalf = nnn/2; +compute_centro_atom.cpp: int npairs = nnn * (nnn-1) / 2; +compute_centro_atom.cpp: // compute centro-symmetry parameter for each atom in group +compute_centro_atom.cpp: // use full neighbor list +compute_centro_atom.cpp: // insure distsq and nearest arrays are long enough +compute_centro_atom.cpp: memory->create(distsq,maxneigh,"centro/atom:distsq"); +compute_centro_atom.cpp: memory->create(nearest,maxneigh,"centro/atom:nearest"); +compute_centro_atom.cpp: // loop over list of all neighbors within force cutoff +compute_centro_atom.cpp: // distsq[] = distance sq to each +compute_centro_atom.cpp: // nearest[] = atom indices of neighbors +compute_centro_atom.cpp: // check whether to include local crystal symmetry axes +compute_centro_atom.cpp: // if not nnn neighbors, centro = 0.0 +compute_centro_atom.cpp: // store nnn nearest neighs in 1st nnn locations of distsq and nearest +compute_centro_atom.cpp: // R = Ri + Rj for each of npairs i,j pairs among nnn neighbors +compute_centro_atom.cpp: // pairs = squared length of each R +compute_centro_atom.cpp: // calculate local crystal symmetry axes +compute_centro_atom.cpp: // rsq1, rsq2 are two smallest values of R^2 +compute_centro_atom.cpp: // R1, R2 are corresponding vectors Ri - Rj +compute_centro_atom.cpp: // R3 is normal to R1, R2 +compute_centro_atom.cpp: // store nnn nearest neighs in 1st nnn locations of distsq and nearest +compute_centro_atom.cpp: // store nhalf smallest pair distances in 1st nhalf locations of pairs +compute_centro_atom.cpp: // centrosymmetry = sum of nhalf smallest squared values +compute_centro_atom.cpp:/* ---------------------------------------------------------------------- +compute_centro_atom.cpp:------------------------------------------------------------------------- */ +compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_centro_atom.cpp:/* ---------------------------------------------------------------------- +compute_centro_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_chunk_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp:// NOTE: allow for bin center to be variables for sphere/cylinder +compute_chunk_atom.cpp:enum{ONCE,NFREQ,EVERY}; // used in several files +compute_chunk_atom.cpp:// allocate space for static class variable +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_chunk_atom.cpp: if (narg < 4) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: // chunk style and its args +compute_chunk_atom.cpp: if (strcmp(arg[3],"bin/1d") == 0) { +compute_chunk_atom.cpp: } else if (strcmp(arg[3],"bin/2d") == 0) { +compute_chunk_atom.cpp: } else if (strcmp(arg[3],"bin/3d") == 0) { +compute_chunk_atom.cpp: } else if (strcmp(arg[3],"bin/sphere") == 0) { +compute_chunk_atom.cpp: if (iarg+6 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: } else if (strcmp(arg[3],"bin/cylinder") == 0) { +compute_chunk_atom.cpp: if (iarg+5 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: } else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: // optional args +compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Region ID for compute chunk/atom does not exist"); +compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: if (limit < 0) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: } else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: // set nchunkflag and discard to default values if not explicitly set +compute_chunk_atom.cpp: // for binning style, also check in init() if simulation box is static, +compute_chunk_atom.cpp: // which sets nchunkflag = ONCE +compute_chunk_atom.cpp: // error checks +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom molecule for non-molecular system"); +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom without bins " +compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom sphere z origin must be 0.0 for 2d"); +compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom cylinder axis must be z for 2d"); +compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Compute ID for compute chunk /atom does not exist"); +compute_chunk_atom.cpp: "Compute chunk/atom compute does not calculate " +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom compute does not " +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom compute does not " +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom compute array is " +compute_chunk_atom.cpp: error->all(FLERR,"Fix ID for compute chunk/atom does not exist"); +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom fix does not calculate " +compute_chunk_atom.cpp: "Compute chunk/atom fix does not calculate a per-atom vector"); +compute_chunk_atom.cpp: "Compute chunk/atom fix does not calculate a per-atom array"); +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom fix array is accessed out-of-range"); +compute_chunk_atom.cpp: error->all(FLERR,"Variable name for compute chunk/atom does not exist"); +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom variable is not " +compute_chunk_atom.cpp: // setup scaling +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom for triclinic boxes " +compute_chunk_atom.cpp: // apply scaling factors and cylinder dims orthogonal to axis +compute_chunk_atom.cpp: invdelta[idim] = 1.0/delta[idim]; +compute_chunk_atom.cpp: sradmin_user *= xscale; // radii are scaled by xscale +compute_chunk_atom.cpp: cradmin_user *= yscale; // radii are scaled by first non-axis dim +compute_chunk_atom.cpp: // initialize chunk vector and per-chunk info +compute_chunk_atom.cpp: // computeflag = 1 if this compute might invoke another compute +compute_chunk_atom.cpp: // during assign_chunk_ids() +compute_chunk_atom.cpp: // other initializations +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // check nfix in case all fixes have already been deleted +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // set and check validity of region +compute_chunk_atom.cpp: error->all(FLERR,"Region ID for compute chunk/atom does not exist"); +compute_chunk_atom.cpp: // set compute,fix,variable +compute_chunk_atom.cpp: error->all(FLERR,"Compute ID for compute chunk/atom does not exist"); +compute_chunk_atom.cpp: error->all(FLERR,"Fix ID for compute chunk/atom does not exist"); +compute_chunk_atom.cpp: error->all(FLERR,"Variable name for compute chunk/atom does not exist"); +compute_chunk_atom.cpp: // for style MOLECULE, check that no mol IDs exceed MAXSMALLINT +compute_chunk_atom.cpp: // don't worry about group or optional region +compute_chunk_atom.cpp: error->all(FLERR,"Molecule IDs too large for compute chunk/atom"); +compute_chunk_atom.cpp: // for binning, if nchunkflag not already set, set it to ONCE or EVERY +compute_chunk_atom.cpp: // depends on whether simulation box size is static or dynamic +compute_chunk_atom.cpp: // reset invoked_setup if this is not first run and box just became static +compute_chunk_atom.cpp: // require nchunkflag = ONCE if idsflag = ONCE +compute_chunk_atom.cpp: // b/c nchunk cannot change if chunk IDs are frozen +compute_chunk_atom.cpp: // can't check until now since nchunkflag may have been adjusted in init() +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom ids once but nchunk is not once"); +compute_chunk_atom.cpp: // create/destroy fix STORE for persistent chunk IDs as needed +compute_chunk_atom.cpp: // need to do this if idsflag = ONCE or locks will be used by other commands +compute_chunk_atom.cpp: // need to wait until init() so that fix command(s) are in place +compute_chunk_atom.cpp: // they increment lockcount if they lock this compute +compute_chunk_atom.cpp: // fixstore ID = compute-ID + COMPUTE_STORE, fix group = compute group +compute_chunk_atom.cpp: // fixstore initializes all values to 0.0 +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp: invoke setup_chunks and/or compute_ichunk if only done ONCE +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // grow floating point chunk vector if necessary +compute_chunk_atom.cpp: memory->create(chunk,nmax,"chunk/atom:chunk"); +compute_chunk_atom.cpp: // copy integer indices into floating-point chunk vector +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: "same compute chunk/atom command in incompatible ways"); +compute_chunk_atom.cpp: // set lock to last calling Fix, since it will be last to unlock() +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // skip if already done on this step +compute_chunk_atom.cpp: // if old IDs persist via storage in fixstore, then just retrieve them +compute_chunk_atom.cpp: // yes if idsflag = ONCE, and already done once +compute_chunk_atom.cpp: // or if idsflag = NFREQ and lock is in place and are on later timestep +compute_chunk_atom.cpp: // else proceed to recalculate per-atom chunk assignments +compute_chunk_atom.cpp: // assign chunk IDs to atoms +compute_chunk_atom.cpp: // will exclude atoms not in group or in optional region +compute_chunk_atom.cpp: // already invoked if this is same timestep as last setup_chunks() +compute_chunk_atom.cpp: // compress chunk IDs via hash of the original uncompressed IDs +compute_chunk_atom.cpp: // also apply discard rule except for binning styles which already did +compute_chunk_atom.cpp: // else if no compression apply discard rule by itself +compute_chunk_atom.cpp: // set ichunk = 0 for excluded atoms +compute_chunk_atom.cpp: // this should set any ichunk values which have not yet been set +compute_chunk_atom.cpp: // if newly calculated IDs need to persist, store them in fixstore +compute_chunk_atom.cpp: // yes if idsflag = ONCE or idsflag = NFREQ and lock is in place +compute_chunk_atom.cpp: // one-time check if which = MOLECULE and +compute_chunk_atom.cpp: // any chunks do not contain all atoms in the molecule +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // check if setup needs to be done +compute_chunk_atom.cpp: // no if lock is in place +compute_chunk_atom.cpp: // no if nchunkflag = ONCE, and already done once +compute_chunk_atom.cpp: // otherwise yes +compute_chunk_atom.cpp: // even if no, check if need to re-compute bin volumes +compute_chunk_atom.cpp: // so that fix ave/chunk can do proper density normalization +compute_chunk_atom.cpp: // assign chunk IDs to atoms +compute_chunk_atom.cpp: // will exclude atoms not in group or in optional region +compute_chunk_atom.cpp: // for binning styles, need to setup bins and their volume first +compute_chunk_atom.cpp: // else chunk_volume_scalar = entire box volume +compute_chunk_atom.cpp: // IDs are needed to scan for max ID and for compress() +compute_chunk_atom.cpp: // set nchunk for chunk styles other than binning +compute_chunk_atom.cpp: // for styles other than TYPE, scan for max ID +compute_chunk_atom.cpp: // apply limit setting as well as compression of chunks with no atoms +compute_chunk_atom.cpp: // if limit is set, there are 3 cases: +compute_chunk_atom.cpp: // no compression, limit specified before compression, or vice versa +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp: also set exclude vector to 0/1 for all atoms +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // grow integer chunk index vector if necessary +compute_chunk_atom.cpp: memory->create(ichunk,nmaxint,"chunk/atom:ichunk"); +compute_chunk_atom.cpp: memory->create(exclude,nmaxint,"chunk/atom:exclude"); +compute_chunk_atom.cpp: // update region if necessary +compute_chunk_atom.cpp: // exclude = 1 if atom is not assigned to a chunk +compute_chunk_atom.cpp: // exclude atoms not in group or not in optional region +compute_chunk_atom.cpp: // set ichunk to style value for included atoms +compute_chunk_atom.cpp: // binning styles apply discard rule, others do not yet +compute_chunk_atom.cpp: error->all(FLERR,"Fix used in compute chunk/atom not " +compute_chunk_atom.cpp: memory->create(varatom,maxvar,"chunk/atom:varatom"); +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // put my IDs into hash +compute_chunk_atom.cpp: // n = # of my populated IDs +compute_chunk_atom.cpp: // nall = n summed across all procs +compute_chunk_atom.cpp: // create my list of populated IDs +compute_chunk_atom.cpp: memory->create(list,n,"chunk/atom:list"); +compute_chunk_atom.cpp: // if nall < 1M, just allgather all ID lists on every proc +compute_chunk_atom.cpp: // else perform ring comm +compute_chunk_atom.cpp: // add IDs from all procs to my hash +compute_chunk_atom.cpp: // setup for allgatherv +compute_chunk_atom.cpp: memory->create(recvcounts,nprocs,"chunk/atom:recvcounts"); +compute_chunk_atom.cpp: memory->create(displs,nprocs,"chunk/atom:displs"); +compute_chunk_atom.cpp: memory->create(listall,nall,"chunk/atom:listall"); +compute_chunk_atom.cpp: // allgatherv acquires list of populated IDs from all procs +compute_chunk_atom.cpp: // add all unique IDs in listall to my hash +compute_chunk_atom.cpp: // clean up +compute_chunk_atom.cpp: // nchunk = length of hash containing populated IDs from all procs +compute_chunk_atom.cpp: // reset hash value of each original chunk ID to ordered index +compute_chunk_atom.cpp: // ordered index = new compressed chunk ID (1 to Nchunk) +compute_chunk_atom.cpp: // leverages fact that map stores keys in ascending order +compute_chunk_atom.cpp: // also allocate and set chunkID = list of original chunk IDs +compute_chunk_atom.cpp: // used by fix ave/chunk and compute property/chunk +compute_chunk_atom.cpp: memory->create(chunkID,nchunk,"chunk/atom:chunkID"); +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // lo = bin boundary immediately below boxlo or minvalue +compute_chunk_atom.cpp: // hi = bin boundary immediately above boxhi or maxvalue +compute_chunk_atom.cpp: // allocate and initialize arrays based on new bin count +compute_chunk_atom.cpp: if (lo > hi) error->all(FLERR,"Invalid bin bounds in compute chunk/atom"); +compute_chunk_atom.cpp: // allocate and set bin coordinates +compute_chunk_atom.cpp: memory->create(coord,nbins,ndim,"chunk/atom:coord"); +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // convert sorigin_user to sorigin +compute_chunk_atom.cpp: // sorigin,srad are always in box units, for orthogonal or triclinic domains +compute_chunk_atom.cpp: // lamda2x works for either orthogonal or triclinic +compute_chunk_atom.cpp: // if pbcflag set, sradmax must be < 1/2 box in any periodic dim +compute_chunk_atom.cpp: // treat orthogonal and triclinic the same +compute_chunk_atom.cpp: // check every time bins are created +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom bin/sphere radius " +compute_chunk_atom.cpp: sinvrad = nsbin / (sradmax-sradmin); +compute_chunk_atom.cpp: // allocate and set bin coordinates +compute_chunk_atom.cpp: // coord = midpt of radii for a spherical shell +compute_chunk_atom.cpp: memory->create(coord,nsbin,1,"chunk/atom:coord"); +compute_chunk_atom.cpp: rlo = sradmin + i * (sradmax-sradmin) / nsbin; +compute_chunk_atom.cpp: rhi = sradmin + (i+1) * (sradmax-sradmin) / nsbin; +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // setup bins along cylinder axis +compute_chunk_atom.cpp: // ncplane = # of axis bins +compute_chunk_atom.cpp: // convert corigin_user to corigin +compute_chunk_atom.cpp: // corigin is always in box units, for orthogonal or triclinic domains +compute_chunk_atom.cpp: // lamda2x works for either orthogonal or triclinic +compute_chunk_atom.cpp: // if pbcflag set, sradmax must be < 1/2 box in any periodic non-axis dim +compute_chunk_atom.cpp: // treat orthogonal and triclinic the same +compute_chunk_atom.cpp: // check every time bins are created +compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom bin/cylinder radius " +compute_chunk_atom.cpp: cinvrad = ncbin / (cradmax-cradmin); +compute_chunk_atom.cpp: // allocate and set radial bin coordinates +compute_chunk_atom.cpp: // radial coord = midpt of radii for a cylindrical shell +compute_chunk_atom.cpp: // axiscoord = saved bin coords along cylndrical axis +compute_chunk_atom.cpp: // radcoord = saved bin coords in radial direction +compute_chunk_atom.cpp: memory->create(coord,ncbin,1,"chunk/atom:coord"); +compute_chunk_atom.cpp: rlo = cradmin + i * (cradmax-cradmin) / ncbin; +compute_chunk_atom.cpp: rhi = cradmin + (i+1) * (cradmax-cradmin) / ncbin; +compute_chunk_atom.cpp: // create array of combined coords for all bins +compute_chunk_atom.cpp: memory->create(coord,ncbin*ncplane,2,"chunk/atom:coord"); +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: chunk_volume_scalar *= delta[m]/prd[dim[m]]; +compute_chunk_atom.cpp: memory->create(chunk_volume_vec,nchunk,"chunk/atom:chunk_volume_vec"); +compute_chunk_atom.cpp: rlo = sradmin + i * (sradmax-sradmin) / nsbin; +compute_chunk_atom.cpp: rhi = sradmin + (i+1) * (sradmax-sradmin) / nsbin; +compute_chunk_atom.cpp: vollo = 4.0/3.0 * MY_PI * rlo*rlo*rlo; +compute_chunk_atom.cpp: volhi = 4.0/3.0 * MY_PI * rhi*rhi*rhi; +compute_chunk_atom.cpp: memory->create(chunk_volume_vec,nchunk,"chunk/atom:chunk_volume_vec"); +compute_chunk_atom.cpp: // slabthick = delta of bins along cylinder axis +compute_chunk_atom.cpp: double slabthick = domain->prd[dim[0]] * delta[0]/prd[dim[0]]; +compute_chunk_atom.cpp: // area lo/hi of concentric circles in radial direction +compute_chunk_atom.cpp: iradbin = i / ncplane; +compute_chunk_atom.cpp: rlo = cradmin + iradbin * (cradmax-cradmin) / ncbin; +compute_chunk_atom.cpp: rhi = cradmin + (iradbin+1) * (cradmax-cradmin) / ncbin; +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // remap each atom's relevant coord back into box via PBC if necessary +compute_chunk_atom.cpp: // if scaleflag = REDUCED, box coords -> lamda coords +compute_chunk_atom.cpp: // apply discard rule +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // remap each atom's relevant coord back into box via PBC if necessary +compute_chunk_atom.cpp: // if scaleflag = REDUCED, box coords -> lamda coords +compute_chunk_atom.cpp: // apply discard rule +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // remap each atom's relevant coord back into box via PBC if necessary +compute_chunk_atom.cpp: // if scaleflag = REDUCED, box coords -> lamda coords +compute_chunk_atom.cpp: // apply discard rule +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // remap each atom's relevant coords back into box via PBC if necessary +compute_chunk_atom.cpp: // apply discard rule based on rmin and rmax +compute_chunk_atom.cpp: // if requested, apply PBC to distance from sphere center +compute_chunk_atom.cpp: // treat orthogonal and triclinic the same +compute_chunk_atom.cpp: // with dx,dy,dz = lengths independent of each other +compute_chunk_atom.cpp: // so do not use domain->minimum_image() which couples for triclinic +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: // first use atom2bin1d() to bin all atoms along cylinder axis +compute_chunk_atom.cpp: // now bin in radial direction +compute_chunk_atom.cpp: // kbin = bin along cylinder axis +compute_chunk_atom.cpp: // rbin = bin in radial direction +compute_chunk_atom.cpp: // remap each atom's relevant coords back into box via PBC if necessary +compute_chunk_atom.cpp: // apply discard rule based on rmin and rmax +compute_chunk_atom.cpp: // if requested, apply PBC to distance from cylinder axis +compute_chunk_atom.cpp: // treat orthogonal and triclinic the same +compute_chunk_atom.cpp: // with d1,d2 = lengths independent of each other +compute_chunk_atom.cpp: // combine axis and radial bin indices to set ichunk +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: if (narg < iarg+3) error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); +compute_chunk_atom.cpp: error->all(FLERR,"Cannot use compute chunk/atom bin z for 2d model"); +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- +compute_chunk_atom.cpp:------------------------------------------------------------------------- */ +compute_chunk_atom.cpp: double bytes = 2*MAX(nmaxint,0) * sizeof(int); // ichunk,exclude +compute_chunk_atom.cpp: bytes += nmax * sizeof(double); // chunk +compute_chunk_atom.cpp: bytes += ncoord*nchunk * sizeof(double); // coord +compute_chunk_atom.cpp: if (compress) bytes += nchunk * sizeof(int); // chunkID +compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- +compute_cluster_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_cluster_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_cluster_atom.cpp:------------------------------------------------------------------------- */ +compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cluster_atom.cpp: if (narg != 4) error->all(FLERR,"Illegal compute cluster/atom command"); +compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cluster_atom.cpp: error->all(FLERR,"Cannot use compute cluster/atom unless atoms have IDs"); +compute_cluster_atom.cpp: error->all(FLERR,"Compute cluster/atom requires a pair style be defined"); +compute_cluster_atom.cpp: "Compute cluster/atom cutoff is longer than pairwise cutoff"); +compute_cluster_atom.cpp: // need an occasional full neighbor list +compute_cluster_atom.cpp: // full required so that pair of atoms on 2 procs both set their clusterID +compute_cluster_atom.cpp: if (strcmp(modify->compute[i]->style,"cluster/atom") == 0) count++; +compute_cluster_atom.cpp: error->warning(FLERR,"More than one compute cluster/atom"); +compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cluster_atom.cpp: // grow clusterID array if necessary +compute_cluster_atom.cpp: memory->create(clusterID,nmax,"cluster/atom:clusterID"); +compute_cluster_atom.cpp: // invoke full neighbor list (will copy or build if necessary) +compute_cluster_atom.cpp: // if group is dynamic, insure ghost atom masks are current +compute_cluster_atom.cpp: // every atom starts in its own cluster, with clusterID = atomID +compute_cluster_atom.cpp: // loop until no more changes on any proc: +compute_cluster_atom.cpp: // acquire clusterIDs of ghost atoms +compute_cluster_atom.cpp: // loop over my atoms, checking distance to neighbors +compute_cluster_atom.cpp: // if both atoms are in cluster, assign lowest clusterID to both +compute_cluster_atom.cpp: // iterate until no changes in my atoms +compute_cluster_atom.cpp: // then check if any proc made changes +compute_cluster_atom.cpp: // stop if all procs are done +compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- +compute_cluster_atom.cpp:------------------------------------------------------------------------- */ +compute_cna_atom.cpp:/* ---------------------------------------------------------------------- +compute_cna_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_cna_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_cna_atom.cpp:------------------------------------------------------------------------- */ +compute_cna_atom.cpp:/* ---------------------------------------------------------------------- +compute_cna_atom.cpp:------------------------------------------------------------------------- */ +compute_cna_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cna_atom.cpp: if (narg != 4) error->all(FLERR,"Illegal compute cna/atom command"); +compute_cna_atom.cpp: if (cutoff < 0.0) error->all(FLERR,"Illegal compute cna/atom command"); +compute_cna_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cna_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cna_atom.cpp: error->all(FLERR,"Compute cna/atom requires a pair style be defined"); +compute_cna_atom.cpp: error->all(FLERR,"Compute cna/atom cutoff is longer than pairwise cutoff"); +compute_cna_atom.cpp: // cannot use neighbor->cutneighmax b/c neighbor has not yet been init +compute_cna_atom.cpp: error->warning(FLERR,"Compute cna/atom cutoff may be too large to find " +compute_cna_atom.cpp: if (strcmp(modify->compute[i]->style,"cna/atom") == 0) count++; +compute_cna_atom.cpp: error->warning(FLERR,"More than one compute cna/atom defined"); +compute_cna_atom.cpp: // need an occasional full neighbor list +compute_cna_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cna_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_cna_atom.cpp: // grow arrays if necessary +compute_cna_atom.cpp: // invoke full neighbor list (will copy or build if necessary) +compute_cna_atom.cpp: // find the neigbours of each atom within cutoff using full neighbor list +compute_cna_atom.cpp: // nearest[] = atom indices of nearest neighbors, up to MAXNEAR +compute_cna_atom.cpp: // do this for all atoms, not just compute group +compute_cna_atom.cpp: // since CNA calculation requires neighbors of neighbors +compute_cna_atom.cpp: // warning message +compute_cna_atom.cpp: // compute CNA for each atom in group +compute_cna_atom.cpp: // only performed if # of nearest neighbors = 12 or 14 (fcc,hcp) +compute_cna_atom.cpp: // loop over near neighbors of I to build cna data structure +compute_cna_atom.cpp: // cna[k][NCOMMON] = # of common neighbors of I with each of its neighs +compute_cna_atom.cpp: // cna[k][NBONDS] = # of bonds between those common neighbors +compute_cna_atom.cpp: // cna[k][MAXBOND] = max # of bonds of any common neighbor +compute_cna_atom.cpp: // cna[k][MINBOND] = min # of bonds of any common neighbor +compute_cna_atom.cpp: // common = list of neighbors common to atom I and atom J +compute_cna_atom.cpp: // if J is an owned atom, use its near neighbor list to find them +compute_cna_atom.cpp: // if J is a ghost atom, use full neighbor list of I to find them +compute_cna_atom.cpp: // in latter case, must exclude J from I's neighbor list +compute_cna_atom.cpp: // calculate total # of bonds between common neighbor atoms +compute_cna_atom.cpp: // also max and min # of common atoms any common atom is bonded to +compute_cna_atom.cpp: // bond = pair of atoms within cutoff +compute_cna_atom.cpp: // detect CNA pattern of the atom +compute_cna_atom.cpp: // warning message +compute_cna_atom.cpp:/* ---------------------------------------------------------------------- +compute_cna_atom.cpp:------------------------------------------------------------------------- */ +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- +compute_com_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_com_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_com_chunk.cpp:------------------------------------------------------------------------- */ +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_com_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute com/chunk command"); +compute_com_chunk.cpp: // ID of compute chunk/atom +compute_com_chunk.cpp: // chunk-based data +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_com_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk"); +compute_com_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_com_chunk.cpp: error->all(FLERR,"Compute com/chunk does not use chunk/atom compute"); +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_com_chunk.cpp: // one-time calculation of per-chunk mass +compute_com_chunk.cpp: // done in setup, so that ComputeChunkAtom::setup() is already called +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_com_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_com_chunk.cpp: // extract ichunk index vector from compute +compute_com_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_com_chunk.cpp: // zero local per-chunk values +compute_com_chunk.cpp: // compute COM for each chunk +compute_com_chunk.cpp: comall[i][0] /= masstotal[i]; +compute_com_chunk.cpp: comall[i][1] /= masstotal[i]; +compute_com_chunk.cpp: comall[i][2] /= masstotal[i]; +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- +compute_com_chunk.cpp: lock methods: called by fix ave/time +compute_com_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_com_chunk.cpp: by passing lock info along to compute chunk/atom +compute_com_chunk.cpp:------------------------------------------------------------------------- */ +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- +compute_com_chunk.cpp:------------------------------------------------------------------------- */ +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- +compute_com_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_com_chunk.cpp:------------------------------------------------------------------------- */ +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- +compute_com_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_com_chunk.cpp:------------------------------------------------------------------------- */ +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- +compute_com_chunk.cpp:------------------------------------------------------------------------- */ +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- +compute_com_chunk.cpp:------------------------------------------------------------------------- */ +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- +compute_com_chunk.cpp:------------------------------------------------------------------------- */ +compute_com_chunk.cpp: memory->create(massproc,maxchunk,"com/chunk:massproc"); +compute_com_chunk.cpp: memory->create(masstotal,maxchunk,"com/chunk:masstotal"); +compute_com_chunk.cpp: memory->create(com,maxchunk,3,"com/chunk:com"); +compute_com_chunk.cpp: memory->create(comall,maxchunk,3,"com/chunk:comall"); +compute_com_chunk.cpp:/* ---------------------------------------------------------------------- +compute_com_chunk.cpp:------------------------------------------------------------------------- */ +compute_com.cpp:/* ---------------------------------------------------------------------- +compute_com.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_com.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_com.cpp:------------------------------------------------------------------------- */ +compute_com.cpp:/* ---------------------------------------------------------------------- */ +compute_com.cpp:/* ---------------------------------------------------------------------- */ +compute_com.cpp:/* ---------------------------------------------------------------------- */ +compute_com.cpp:/* ---------------------------------------------------------------------- */ +compute_contact_atom.cpp:/* ---------------------------------------------------------------------- +compute_contact_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_contact_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_contact_atom.cpp:------------------------------------------------------------------------- */ +compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_contact_atom.cpp: if (narg != 3) error->all(FLERR,"Illegal compute contact/atom command"); +compute_contact_atom.cpp: // error checks +compute_contact_atom.cpp: error->all(FLERR,"Compute contact/atom requires atom style sphere"); +compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_contact_atom.cpp: error->all(FLERR,"Compute contact/atom requires a pair style be defined"); +compute_contact_atom.cpp: if (strcmp(modify->compute[i]->style,"contact/atom") == 0) count++; +compute_contact_atom.cpp: error->warning(FLERR,"More than one compute contact/atom"); +compute_contact_atom.cpp: // need an occasional neighbor list +compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_contact_atom.cpp: // grow contact array if necessary +compute_contact_atom.cpp: memory->create(contact,nmax,"contact/atom:contact"); +compute_contact_atom.cpp: // invoke neighbor list (will copy or build if necessary) +compute_contact_atom.cpp: // compute number of contacts for each atom in group +compute_contact_atom.cpp: // contact if distance <= sum of radii +compute_contact_atom.cpp: // tally for both I and J +compute_contact_atom.cpp: // communicate ghost atom counts between neighbor procs if necessary +compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_contact_atom.cpp:/* ---------------------------------------------------------------------- +compute_contact_atom.cpp:------------------------------------------------------------------------- */ +compute_coord_atom.cpp:/* ---------------------------------------------------------------------- +compute_coord_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_coord_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_coord_atom.cpp:------------------------------------------------------------------------- */ +compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_coord_atom.cpp: if (narg < 5) error->all(FLERR,"Illegal compute coord/atom command"); +compute_coord_atom.cpp: error->all(FLERR,"Illegal compute coord/atom command"); +compute_coord_atom.cpp: if (narg != 6) error->all(FLERR,"Illegal compute coord/atom command"); +compute_coord_atom.cpp: error->all(FLERR,"Could not find compute coord/atom compute ID"); +compute_coord_atom.cpp: if (strcmp(modify->compute[iorientorder]->style,"orientorder/atom") != 0) +compute_coord_atom.cpp: error->all(FLERR,"Compute coord/atom compute ID is not orientorder/atom"); +compute_coord_atom.cpp: error->all(FLERR,"Compute coord/atom threshold not between -1 and 1"); +compute_coord_atom.cpp: } else error->all(FLERR,"Invalid cstyle in compute coord/atom"); +compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_coord_atom.cpp: // communicate real and imaginary 2*l+1 components of the normalized vector +compute_coord_atom.cpp: error->all(FLERR,"Compute coord/atom requires components " +compute_coord_atom.cpp: "option in compute orientorder/atom"); +compute_coord_atom.cpp: error->all(FLERR,"Compute coord/atom requires a pair style be defined"); +compute_coord_atom.cpp: "Compute coord/atom cutoff is longer than pairwise cutoff"); +compute_coord_atom.cpp: // need an occasional full neighbor list +compute_coord_atom.cpp: if (strcmp(modify->compute[i]->style,"coord/atom") == 0) count++; +compute_coord_atom.cpp: error->warning(FLERR,"More than one compute coord/atom"); +compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_coord_atom.cpp: // grow coordination array if necessary +compute_coord_atom.cpp: memory->create(cvec,nmax,"coord/atom:cvec"); +compute_coord_atom.cpp: memory->create(carray,nmax,ncol,"coord/atom:carray"); +compute_coord_atom.cpp: // invoke full neighbor list (will copy or build if necessary) +compute_coord_atom.cpp: // compute coordination number(s) for each atom in group +compute_coord_atom.cpp: // use full neighbor list to count atoms less than cutoff +compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_coord_atom.cpp:/* ---------------------------------------------------------------------- +compute_coord_atom.cpp:------------------------------------------------------------------------- */ +compute.cpp:/* ---------------------------------------------------------------------- +compute.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute.cpp:------------------------------------------------------------------------- */ +compute.cpp:// allocate space for static class instance variable and initialize it +compute.cpp:/* ---------------------------------------------------------------------- */ +compute.cpp: // compute ID, group, and style +compute.cpp: // ID must be all alphanumeric chars or underscores +compute.cpp: // set child class defaults +compute.cpp: // set modify defaults +compute.cpp: // setup list of timesteps +compute.cpp: // data masks +compute.cpp:/* ---------------------------------------------------------------------- */ +compute.cpp:/* ---------------------------------------------------------------------- */ +compute.cpp: // added more specific keywords in Mar17 +compute.cpp: // at some point, remove generic extra and dynamic +compute.cpp: strcmp(arg[iarg],"extra/dof") == 0) { +compute.cpp: strcmp(arg[iarg],"dynamic/dof") == 0) { +compute.cpp:/* ---------------------------------------------------------------------- +compute.cpp:------------------------------------------------------------------------- */ +compute.cpp:/* ---------------------------------------------------------------------- +compute.cpp:------------------------------------------------------------------------- */ +compute.cpp:/* ---------------------------------------------------------------------- */ +compute.cpp:/* ---------------------------------------------------------------------- +compute.cpp:------------------------------------------------------------------------- */ +compute.cpp: // i = location in list to insert ntimestep +compute.cpp: // extend list as needed +compute.cpp: // move remainder of list upward and insert ntimestep +compute.cpp:/* ---------------------------------------------------------------------- +compute.cpp: return 1/0 if ntimestep is or is not in list of calling timesteps +compute.cpp:------------------------------------------------------------------------- */ +compute.cpp:/* ---------------------------------------------------------------------- +compute.cpp:------------------------------------------------------------------------- */ +compute_dihedral.cpp:/* ---------------------------------------------------------------------- +compute_dihedral.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_dihedral.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_dihedral.cpp:------------------------------------------------------------------------- */ +compute_dihedral.cpp:/* ---------------------------------------------------------------------- */ +compute_dihedral.cpp: // check if dihedral style hybrid exists +compute_dihedral.cpp:/* ---------------------------------------------------------------------- */ +compute_dihedral.cpp:/* ---------------------------------------------------------------------- */ +compute_dihedral.cpp: // recheck dihedral style in case it has been changed +compute_dihedral.cpp:/* ---------------------------------------------------------------------- */ +compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- +compute_dihedral_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_dihedral_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_dihedral_local.cpp:------------------------------------------------------------------------- */ +compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- */ +compute_dihedral_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute dihedral/local command"); +compute_dihedral_local.cpp: "Compute dihedral/local used when dihedrals are not allowed"); +compute_dihedral_local.cpp: else error->all(FLERR,"Invalid keyword in compute dihedral/local command"); +compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- */ +compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- */ +compute_dihedral_local.cpp: error->all(FLERR,"No dihedral style is defined for compute dihedral/local"); +compute_dihedral_local.cpp: // do initial memory allocation so that memory_usage() is correct +compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- */ +compute_dihedral_local.cpp: // count local entries and compute dihedral info +compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- +compute_dihedral_local.cpp:------------------------------------------------------------------------- */ +compute_dihedral_local.cpp: // phi calculation from dihedral style harmonic +compute_dihedral_local.cpp: if (rasq > 0) ra2inv = 1.0/rasq; +compute_dihedral_local.cpp: if (rbsq > 0) rb2inv = 1.0/rbsq; +compute_dihedral_local.cpp: pbuf[n] = 180.0*atan2(s,c)/MY_PI; +compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- */ +compute_dihedral_local.cpp: // grow vector_local or array_local +compute_dihedral_local.cpp: memory->create(vlocal,nmax,"dihedral/local:vector_local"); +compute_dihedral_local.cpp: memory->create(alocal,nmax,nvalues,"dihedral/local:array_local"); +compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- +compute_dihedral_local.cpp:------------------------------------------------------------------------- */ +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- +compute_dipole_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_dipole_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_dipole_chunk.cpp: error->all(FLERR,"Illegal compute dipole/chunk command"); +compute_dipole_chunk.cpp: // ID of compute chunk/atom +compute_dipole_chunk.cpp: else error->all(FLERR,"Illegal compute dipole/chunk command"); +compute_dipole_chunk.cpp: // chunk-based data +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_dipole_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " +compute_dipole_chunk.cpp: "compute dipole/chunk"); +compute_dipole_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_dipole_chunk.cpp: error->all(FLERR,"Compute dipole/chunk does not use chunk/atom compute"); +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_dipole_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_dipole_chunk.cpp: // extract ichunk index vector from compute +compute_dipole_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_dipole_chunk.cpp: // zero local per-chunk values +compute_dipole_chunk.cpp: // compute COM for each chunk +compute_dipole_chunk.cpp: } else massone = 1.0; // usecenter == GEOMCENTER +compute_dipole_chunk.cpp: comall[i][0] /= masstotal[i]; +compute_dipole_chunk.cpp: comall[i][1] /= masstotal[i]; +compute_dipole_chunk.cpp: comall[i][2] /= masstotal[i]; +compute_dipole_chunk.cpp: // compute dipole for each chunk +compute_dipole_chunk.cpp: // correct for position dependence with charged chunks +compute_dipole_chunk.cpp: // compute total dipole moment +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- +compute_dipole_chunk.cpp: lock methods: called by fix ave/time +compute_dipole_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_dipole_chunk.cpp: by passing lock info along to compute chunk/atom +compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- +compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- +compute_dipole_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- +compute_dipole_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- +compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- +compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- +compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ +compute_dipole_chunk.cpp: memory->create(massproc,maxchunk,"dipole/chunk:massproc"); +compute_dipole_chunk.cpp: memory->create(masstotal,maxchunk,"dipole/chunk:masstotal"); +compute_dipole_chunk.cpp: memory->create(chrgproc,maxchunk,"dipole/chunk:chrgproc"); +compute_dipole_chunk.cpp: memory->create(chrgtotal,maxchunk,"dipole/chunk:chrgtotal"); +compute_dipole_chunk.cpp: memory->create(com,maxchunk,3,"dipole/chunk:com"); +compute_dipole_chunk.cpp: memory->create(comall,maxchunk,3,"dipole/chunk:comall"); +compute_dipole_chunk.cpp: memory->create(dipole,maxchunk,4,"dipole/chunk:dipole"); +compute_dipole_chunk.cpp: memory->create(dipoleall,maxchunk,4,"dipole/chunk:dipoleall"); +compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- +compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ +compute_displace_atom.cpp:/* ---------------------------------------------------------------------- +compute_displace_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_displace_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_displace_atom.cpp:------------------------------------------------------------------------- */ +compute_displace_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_displace_atom.cpp: if (narg != 3) error->all(FLERR,"Illegal compute displace/atom command"); +compute_displace_atom.cpp: // create a new fix STORE style +compute_displace_atom.cpp: // id = compute-ID + COMPUTE_STORE, fix group = compute group +compute_displace_atom.cpp: // calculate xu,yu,zu for fix store array +compute_displace_atom.cpp: // skip if reset from restart file +compute_displace_atom.cpp: // per-atom displacement array +compute_displace_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_displace_atom.cpp: // check nfix in case all fixes have already been deleted +compute_displace_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_displace_atom.cpp: // set fix which stores original atom coords +compute_displace_atom.cpp: if (ifix < 0) error->all(FLERR,"Could not find compute displace/atom fix ID"); +compute_displace_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_displace_atom.cpp: // grow local displacement array if necessary +compute_displace_atom.cpp: memory->create(displace,nmax,4,"displace/atom:displace"); +compute_displace_atom.cpp: // dx,dy,dz = displacement of atom from original position +compute_displace_atom.cpp: // original unwrapped position is stored by fix +compute_displace_atom.cpp: // for triclinic, need to unwrap current atom coord via h matrix +compute_displace_atom.cpp:/* ---------------------------------------------------------------------- +compute_displace_atom.cpp:------------------------------------------------------------------------- */ +compute_displace_atom.cpp:/* ---------------------------------------------------------------------- +compute_displace_atom.cpp:------------------------------------------------------------------------- */ +compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- +compute_erotate_sphere_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_erotate_sphere_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_erotate_sphere_atom.cpp:------------------------------------------------------------------------- */ +compute_erotate_sphere_atom.cpp:#define INERTIA 0.4 // moment of inertia prefactor for sphere +compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_erotate_sphere_atom.cpp: error->all(FLERR,"Illegal compute erotate/sphere//atom command"); +compute_erotate_sphere_atom.cpp: // error check +compute_erotate_sphere_atom.cpp: error->all(FLERR,"Compute erotate/sphere/atom requires atom style sphere"); +compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_erotate_sphere_atom.cpp: if (strcmp(modify->compute[i]->style,"erotate/sphere/atom") == 0) count++; +compute_erotate_sphere_atom.cpp: error->warning(FLERR,"More than one compute erotate/sphere/atom"); +compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_erotate_sphere_atom.cpp: // grow erot array if necessary +compute_erotate_sphere_atom.cpp: memory->create(erot,nmax,"erotate/sphere/atom:erot"); +compute_erotate_sphere_atom.cpp: // compute rotational kinetic energy for each atom in group +compute_erotate_sphere_atom.cpp: // point particles will have erot = 0.0, due to radius = 0.0 +compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- +compute_erotate_sphere_atom.cpp:------------------------------------------------------------------------- */ +compute_erotate_sphere.cpp:/* ---------------------------------------------------------------------- +compute_erotate_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_erotate_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_erotate_sphere.cpp:------------------------------------------------------------------------- */ +compute_erotate_sphere.cpp:#define INERTIA 0.4 // moment of inertia prefactor for sphere +compute_erotate_sphere.cpp:/* ---------------------------------------------------------------------- */ +compute_erotate_sphere.cpp: if (narg != 3) error->all(FLERR,"Illegal compute erotate/sphere command"); +compute_erotate_sphere.cpp: // error check +compute_erotate_sphere.cpp: error->all(FLERR,"Compute erotate/sphere requires atom style sphere"); +compute_erotate_sphere.cpp:/* ---------------------------------------------------------------------- */ +compute_erotate_sphere.cpp:/* ---------------------------------------------------------------------- */ +compute_erotate_sphere.cpp: // sum rotational energy for each particle +compute_erotate_sphere.cpp: // point particles will not contribute, due to radius = 0.0 +compute_global_atom.cpp:/* ---------------------------------------------------------------------- +compute_global_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_global_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_global_atom.cpp:------------------------------------------------------------------------- */ +compute_global_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_global_atom.cpp: if (narg < 5) error->all(FLERR,"Illegal compute global/atom command"); +compute_global_atom.cpp: // process index arg +compute_global_atom.cpp: error->all(FLERR,"Illegal compute global/atom command"); +compute_global_atom.cpp: } else error->all(FLERR,"Illegal compute global/atom command"); +compute_global_atom.cpp: // expand args if any have wildcard character "*" +compute_global_atom.cpp: // parse values until one isn't recognized +compute_global_atom.cpp: error->all(FLERR,"Illegal compute global/atom command"); +compute_global_atom.cpp: } else error->all(FLERR,"Illegal compute global/atom command"); +compute_global_atom.cpp: // if wildcard expansion occurred, free earg memory from expand_args() +compute_global_atom.cpp: // setup and error check both index arg and values +compute_global_atom.cpp: error->all(FLERR,"Compute ID for compute global/atom does not exist"); +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute does not " +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute does not " +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute does not " +compute_global_atom.cpp: "Compute global/atom compute array is accessed out-of-range"); +compute_global_atom.cpp: error->all(FLERR,"Fix ID for compute global/atom does not exist"); +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix does not " +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix does not " +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix does not " +compute_global_atom.cpp: "Compute global/atom fix array is accessed out-of-range"); +compute_global_atom.cpp: error->all(FLERR,"Variable name for compute global/atom does not exist"); +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom variable is not " +compute_global_atom.cpp: error->all(FLERR,"Compute ID for compute global/atom does not exist"); +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute does not " +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute does not " +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute array is " +compute_global_atom.cpp: error->all(FLERR,"Fix ID for compute global/atom does not exist"); +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix does not " +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix does not " +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix array is " +compute_global_atom.cpp: error->all(FLERR,"Variable name for compute global/atom " +compute_global_atom.cpp: error->all(FLERR,"Compute global/atom variable is not " +compute_global_atom.cpp: // this compute produces either a peratom vector or array +compute_global_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_global_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_global_atom.cpp: // set indices of all computes,fixes,variables +compute_global_atom.cpp: error->all(FLERR,"Compute ID for compute global/atom does not exist"); +compute_global_atom.cpp: error->all(FLERR,"Fix ID for compute global/atom does not exist"); +compute_global_atom.cpp: error->all(FLERR,"Variable name for compute global/atom does not exist"); +compute_global_atom.cpp: error->all(FLERR,"Compute ID for compute global/atom does not exist"); +compute_global_atom.cpp: error->all(FLERR,"Fix ID for compute global/atom does not exist"); +compute_global_atom.cpp: error->all(FLERR,"Variable name for compute global/atom " +compute_global_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_global_atom.cpp: // grow indices and output vector or array if necessary +compute_global_atom.cpp: memory->create(indices,nmax,"global/atom:indices"); +compute_global_atom.cpp: memory->create(vector_atom,nmax,"global/atom:vector_atom"); +compute_global_atom.cpp: memory->create(array_atom,nmax,nvalues,"global/atom:array_atom"); +compute_global_atom.cpp: // setup current peratom indices +compute_global_atom.cpp: // integer indices are rounded down from double values +compute_global_atom.cpp: // indices are decremented from 1 to N -> 0 to N-1 +compute_global_atom.cpp: error->all(FLERR,"Fix used in compute global/atom not " +compute_global_atom.cpp: memory->create(varatom,nmax,"global/atom:varatom"); +compute_global_atom.cpp: // loop over values to fill output vector or array +compute_global_atom.cpp: // output = vector +compute_global_atom.cpp: error->all(FLERR,"Fix used in compute global/atom not " +compute_global_atom.cpp: memory->create(vecglobal,maxvector,"global/atom:vecglobal"); +compute_global_atom.cpp: // output = array +compute_global_atom.cpp: memory->create(vecglobal,maxvector,"global/atom:vecglobal"); +compute_global_atom.cpp: error->all(FLERR,"Fix used in compute global/atom not " +compute_global_atom.cpp: memory->create(vecglobal,maxvector,"global/atom:vecglobal"); +compute_global_atom.cpp:/* ---------------------------------------------------------------------- +compute_global_atom.cpp:------------------------------------------------------------------------- */ +compute_global_atom.cpp: bytes += nmax * sizeof(int); // indices +compute_global_atom.cpp: if (varatom) bytes += nmax * sizeof(double); // varatom +compute_global_atom.cpp: bytes += maxvector * sizeof(double); // vecglobal +compute_group_group.cpp:/* ---------------------------------------------------------------------- +compute_group_group.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_group_group.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_group_group.cpp:------------------------------------------------------------------------- */ +compute_group_group.cpp:/* ---------------------------------------------------------------------- +compute_group_group.cpp:------------------------------------------------------------------------- */ +compute_group_group.cpp:/* ---------------------------------------------------------------------- */ +compute_group_group.cpp: if (narg < 4) error->all(FLERR,"Illegal compute group/group command"); +compute_group_group.cpp: error->all(FLERR,"Compute group/group group ID does not exist"); +compute_group_group.cpp: error->all(FLERR,"Illegal compute group/group command"); +compute_group_group.cpp: else error->all(FLERR,"Illegal compute group/group command"); +compute_group_group.cpp: error->all(FLERR,"Illegal compute group/group command"); +compute_group_group.cpp: else error->all(FLERR,"Illegal compute group/group command"); +compute_group_group.cpp: error->all(FLERR,"Illegal compute group/group command"); +compute_group_group.cpp: else error->all(FLERR,"Illegal compute group/group command"); +compute_group_group.cpp: error->all(FLERR,"Illegal compute group/group command"); +compute_group_group.cpp: else error->all(FLERR,"Illegal compute group/group command"); +compute_group_group.cpp: error->all(FLERR,"Compute group/group molecule requires molecule IDs"); +compute_group_group.cpp: } else error->all(FLERR,"Illegal compute group/group command"); +compute_group_group.cpp:/* ---------------------------------------------------------------------- */ +compute_group_group.cpp:/* ---------------------------------------------------------------------- */ +compute_group_group.cpp: // if non-hybrid, then error if single_enable = 0 +compute_group_group.cpp: // if hybrid, let hybrid determine if sub-style sets single_enable = 0 +compute_group_group.cpp: error->all(FLERR,"No pair style defined for compute group/group"); +compute_group_group.cpp: error->all(FLERR,"Pair style does not support compute group/group"); +compute_group_group.cpp: // error if Kspace style does not compute group/group interactions +compute_group_group.cpp: error->all(FLERR,"No Kspace style defined for compute group/group"); +compute_group_group.cpp: error->all(FLERR,"Kspace style does not support compute group/group"); +compute_group_group.cpp: // compute Kspace correction terms +compute_group_group.cpp: sprintf(str,"Both groups in compute group/group have a net charge; " +compute_group_group.cpp: // recheck that group 2 has not been deleted +compute_group_group.cpp: error->all(FLERR,"Compute group/group group ID does not exist"); +compute_group_group.cpp: // need an occasional half neighbor list +compute_group_group.cpp:/* ---------------------------------------------------------------------- */ +compute_group_group.cpp:/* ---------------------------------------------------------------------- */ +compute_group_group.cpp:/* ---------------------------------------------------------------------- */ +compute_group_group.cpp:/* ---------------------------------------------------------------------- */ +compute_group_group.cpp: // invoke half neighbor list (will copy or build if necessary) +compute_group_group.cpp: // loop over neighbors of my atoms +compute_group_group.cpp: // skip if I,J are not in 2 groups +compute_group_group.cpp: // skip if atom I is not in either group +compute_group_group.cpp: // skip if atom J is not in either group +compute_group_group.cpp: // skip if atoms I,J are only in the same group +compute_group_group.cpp: // skip if molecule IDs of atoms I,J do not satisfy molflag setting +compute_group_group.cpp: // energy only computed once so tally full amount +compute_group_group.cpp: // force tally is jgroup acting on igroup +compute_group_group.cpp: // energy computed twice so tally half amount +compute_group_group.cpp: // only tally force if I own igroup atom +compute_group_group.cpp:/* ---------------------------------------------------------------------- */ +compute_group_group.cpp: // subtract extra A <--> A Kspace interaction so energy matches +compute_group_group.cpp: // real-space style of compute group-group +compute_group_group.cpp: // add extra Kspace term to energy +compute_group_group.cpp: // self energy correction term +compute_group_group.cpp: // k=0 boundary correction term +compute_group_group.cpp: // adjustment of z dimension for 2d slab Ewald +compute_group_group.cpp: // 3d Ewald just uses zprd since slab_volfactor = 1.0 +compute_group_group.cpp: scalar -= e_correction/volume; +compute_group_group.cpp:/* ---------------------------------------------------------------------- */ +compute_group_group.cpp: // total charge of groups A & B, needed for correction term +compute_group_group.cpp: // self-energy correction +compute_group_group.cpp: e_self = qscale * g_ewald*qsqsum_group/MY_PIS; +compute_group_group.cpp: // subtract extra AA terms +compute_group_group.cpp: // k=0 energy correction term (still need to divide by volume above) +compute_group_group.cpp: e_correction *= qscale * MY_PI2 / (g_ewald*g_ewald); +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- +compute_gyration_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_gyration_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_gyration_chunk.cpp: if (narg < 4) error->all(FLERR,"Illegal compute gyration/chunk command"); +compute_gyration_chunk.cpp: // ID of compute chunk/atom +compute_gyration_chunk.cpp: // optional args +compute_gyration_chunk.cpp: } else error->all(FLERR,"Illegal compute gyration/chunk command"); +compute_gyration_chunk.cpp: // chunk-based data +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_gyration_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " +compute_gyration_chunk.cpp: "compute gyration/chunk"); +compute_gyration_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_gyration_chunk.cpp: error->all(FLERR,"Compute gyration/chunk does not use chunk/atom compute"); +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_gyration_chunk.cpp: // compute Rg for each chunk +compute_gyration_chunk.cpp: rgall[i] = sqrt(rgall[i]/masstotal[i]); +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_gyration_chunk.cpp: rgtall[i][j] = rgtall[i][j]/masstotal[i]; +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- +compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ +compute_gyration_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_gyration_chunk.cpp: // extract ichunk index vector from compute +compute_gyration_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_gyration_chunk.cpp: // zero local per-chunk values +compute_gyration_chunk.cpp: // compute COM for each chunk +compute_gyration_chunk.cpp: comall[i][0] /= masstotal[i]; +compute_gyration_chunk.cpp: comall[i][1] /= masstotal[i]; +compute_gyration_chunk.cpp: comall[i][2] /= masstotal[i]; +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- +compute_gyration_chunk.cpp: lock methods: called by fix ave/time +compute_gyration_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_gyration_chunk.cpp: by passing lock info along to compute chunk/atom +compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- +compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- +compute_gyration_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- +compute_gyration_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- +compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- +compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- +compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ +compute_gyration_chunk.cpp: memory->create(massproc,maxchunk,"gyration/chunk:massproc"); +compute_gyration_chunk.cpp: memory->create(masstotal,maxchunk,"gyration/chunk:masstotal"); +compute_gyration_chunk.cpp: memory->create(com,maxchunk,3,"gyration/chunk:com"); +compute_gyration_chunk.cpp: memory->create(comall,maxchunk,3,"gyration/chunk:comall"); +compute_gyration_chunk.cpp: memory->create(rgt,maxchunk,6,"gyration/chunk:rgt"); +compute_gyration_chunk.cpp: memory->create(rgtall,maxchunk,6,"gyration/chunk:rgtall"); +compute_gyration_chunk.cpp: memory->create(rg,maxchunk,"gyration/chunk:rg"); +compute_gyration_chunk.cpp: memory->create(rgall,maxchunk,"gyration/chunk:rgall"); +compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- +compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ +compute_gyration.cpp:/* ---------------------------------------------------------------------- +compute_gyration.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_gyration.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_gyration.cpp:------------------------------------------------------------------------- */ +compute_gyration.cpp:/* ---------------------------------------------------------------------- */ +compute_gyration.cpp:/* ---------------------------------------------------------------------- */ +compute_gyration.cpp:/* ---------------------------------------------------------------------- */ +compute_gyration.cpp:/* ---------------------------------------------------------------------- */ +compute_gyration.cpp:/* ---------------------------------------------------------------------- +compute_gyration.cpp:------------------------------------------------------------------------- */ +compute_gyration.cpp: vector[i] /= masstotal; +compute_heat_flux.cpp:/* ---------------------------------------------------------------------- +compute_heat_flux.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_heat_flux.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_heat_flux.cpp:------------------------------------------------------------------------- */ +compute_heat_flux.cpp:/* ---------------------------------------------------------------------- +compute_heat_flux.cpp:------------------------------------------------------------------------- */ +compute_heat_flux.cpp:/* ---------------------------------------------------------------------- */ +compute_heat_flux.cpp: if (narg != 6) error->all(FLERR,"Illegal compute heat/flux command"); +compute_heat_flux.cpp: // store ke/atom, pe/atom, stress/atom IDs used by heat flux computation +compute_heat_flux.cpp: // insure they are valid for these computations +compute_heat_flux.cpp: error->all(FLERR,"Could not find compute heat/flux compute ID"); +compute_heat_flux.cpp: if (strcmp(modify->compute[ike]->style,"ke/atom") != 0) +compute_heat_flux.cpp: error->all(FLERR,"Compute heat/flux compute ID does not compute ke/atom"); +compute_heat_flux.cpp: error->all(FLERR,"Compute heat/flux compute ID does not compute pe/atom"); +compute_heat_flux.cpp: "Compute heat/flux compute ID does not compute stress/atom"); +compute_heat_flux.cpp:/* ---------------------------------------------------------------------- */ +compute_heat_flux.cpp:/* ---------------------------------------------------------------------- */ +compute_heat_flux.cpp: // error checks +compute_heat_flux.cpp: error->all(FLERR,"Could not find compute heat/flux compute ID"); +compute_heat_flux.cpp:/* ---------------------------------------------------------------------- */ +compute_heat_flux.cpp: // invoke 3 computes if they haven't been already +compute_heat_flux.cpp: // heat flux vector = jc[3] + jv[3] +compute_heat_flux.cpp: // jc[3] = convective portion of heat flux = sum_i (ke_i + pe_i) v_i[3] +compute_heat_flux.cpp: // jv[3] = virial portion of heat flux = sum_i (stress_tensor_i . v_i[3]) +compute_heat_flux.cpp: // normalization by volume is not included +compute_heat_flux.cpp: // convert jv from stress*volume to energy units via nktv2p factor +compute_heat_flux.cpp: jv[0] /= nktv2p; +compute_heat_flux.cpp: jv[1] /= nktv2p; +compute_heat_flux.cpp: jv[2] /= nktv2p; +compute_heat_flux.cpp: // sum across all procs +compute_heat_flux.cpp: // 1st 3 terms are total heat flux +compute_heat_flux.cpp: // 2nd 3 terms are just conductive portion +compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_hexorder_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_hexorder_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_hexorder_atom.cpp:------------------------------------------------------------------------- */ +compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_hexorder_atom.cpp:------------------------------------------------------------------------- */ +compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_hexorder_atom.cpp: if (narg < 3 ) error->all(FLERR,"Illegal compute hexorder/atom command"); +compute_hexorder_atom.cpp: // process optional args +compute_hexorder_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute hexorder/atom command"); +compute_hexorder_atom.cpp: error->all(FLERR,"Illegal compute hexorder/atom command"); +compute_hexorder_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute hexorder/atom command"); +compute_hexorder_atom.cpp: error->all(FLERR,"Illegal compute hexorder/atom command"); +compute_hexorder_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute hexorder/atom command"); +compute_hexorder_atom.cpp: error->all(FLERR,"Illegal compute hexorder/atom command"); +compute_hexorder_atom.cpp: } else error->all(FLERR,"Illegal compute hexorder/atom command"); +compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_hexorder_atom.cpp: error->all(FLERR,"Compute hexorder/atom requires a pair style be defined"); +compute_hexorder_atom.cpp: "Compute hexorder/atom cutoff is longer than pairwise cutoff"); +compute_hexorder_atom.cpp: // need an occasional full neighbor list +compute_hexorder_atom.cpp: if (strcmp(modify->compute[i]->style,"hexorder/atom") == 0) count++; +compute_hexorder_atom.cpp: error->warning(FLERR,"More than one compute hexorder/atom"); +compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_hexorder_atom.cpp: // grow order parameter array if necessary +compute_hexorder_atom.cpp: memory->create(qnarray,nmax,ncol,"hexorder/atom:qnarray"); +compute_hexorder_atom.cpp: // invoke full neighbor list (will copy or build if necessary) +compute_hexorder_atom.cpp: // compute order parameter for each atom in group +compute_hexorder_atom.cpp: // use full neighbor list to count atoms less than cutoff +compute_hexorder_atom.cpp: // insure distsq and nearest arrays are long enough +compute_hexorder_atom.cpp: memory->create(distsq,maxneigh,"hexorder/atom:distsq"); +compute_hexorder_atom.cpp: memory->create(nearest,maxneigh,"hexorder/atom:nearest"); +compute_hexorder_atom.cpp: // loop over list of all neighbors within force cutoff +compute_hexorder_atom.cpp: // distsq[] = distance sq to each +compute_hexorder_atom.cpp: // nearest[] = atom indices of neighbors +compute_hexorder_atom.cpp: // if not nnn neighbors, order parameter = 0; +compute_hexorder_atom.cpp: // if nnn > 0, use only nearest nnn neighbors +compute_hexorder_atom.cpp: qn[0] = usum/nnn; +compute_hexorder_atom.cpp: qn[1] = vsum/nnn; +compute_hexorder_atom.cpp:// calculate order parameter using std::complex::pow function +compute_hexorder_atom.cpp: double rinv = 1.0/sqrt(delx*delx+dely*dely); +compute_hexorder_atom.cpp:// calculate order parameter using trig functions +compute_hexorder_atom.cpp:// this is usually slower, but can be used if not available +compute_hexorder_atom.cpp: if(dely > 0.0) ntheta = nnn * MY_PI / 2.0; +compute_hexorder_atom.cpp: else ntheta = nnn * 3.0 * MY_PI / 2.0; +compute_hexorder_atom.cpp: } else ntheta = nnn * atan(dely / delx); +compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_hexorder_atom.cpp:------------------------------------------------------------------------- */ +compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_hexorder_atom.cpp:------------------------------------------------------------------------- */ +compute_improper.cpp:/* ---------------------------------------------------------------------- +compute_improper.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_improper.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_improper.cpp:------------------------------------------------------------------------- */ +compute_improper.cpp:/* ---------------------------------------------------------------------- */ +compute_improper.cpp: // check if improper style hybrid exists +compute_improper.cpp:/* ---------------------------------------------------------------------- */ +compute_improper.cpp:/* ---------------------------------------------------------------------- */ +compute_improper.cpp: // recheck improper style in case it has been changed +compute_improper.cpp:/* ---------------------------------------------------------------------- */ +compute_improper_local.cpp:/* ---------------------------------------------------------------------- +compute_improper_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_improper_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_improper_local.cpp:------------------------------------------------------------------------- */ +compute_improper_local.cpp:/* ---------------------------------------------------------------------- */ +compute_improper_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute improper/local command"); +compute_improper_local.cpp: "Compute improper/local used when impropers are not allowed"); +compute_improper_local.cpp: else error->all(FLERR,"Invalid keyword in compute improper/local command"); +compute_improper_local.cpp:/* ---------------------------------------------------------------------- */ +compute_improper_local.cpp:/* ---------------------------------------------------------------------- */ +compute_improper_local.cpp: error->all(FLERR,"No improper style is defined for compute improper/local"); +compute_improper_local.cpp: // do initial memory allocation so that memory_usage() is correct +compute_improper_local.cpp:/* ---------------------------------------------------------------------- */ +compute_improper_local.cpp: // count local entries and compute improper info +compute_improper_local.cpp:/* ---------------------------------------------------------------------- +compute_improper_local.cpp:------------------------------------------------------------------------- */ +compute_improper_local.cpp: // chi calculation from improper style harmonic +compute_improper_local.cpp: ss1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z); +compute_improper_local.cpp: ss2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); +compute_improper_local.cpp: ss3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); +compute_improper_local.cpp: s1 = 1.0 / s1; +compute_improper_local.cpp: s2 = 1.0 / s2; +compute_improper_local.cpp: cbuf[n] = 180.0*acos(c)/MY_PI; +compute_improper_local.cpp:/* ---------------------------------------------------------------------- */ +compute_improper_local.cpp: // grow vector_local or array_local +compute_improper_local.cpp: memory->create(vlocal,nmax,"improper/local:vector_local"); +compute_improper_local.cpp: memory->create(alocal,nmax,nvalues,"improper/local:array_local"); +compute_improper_local.cpp:/* ---------------------------------------------------------------------- +compute_improper_local.cpp:------------------------------------------------------------------------- */ +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- +compute_inertia_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_inertia_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_inertia_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute inertia/chunk command"); +compute_inertia_chunk.cpp: // ID of compute chunk/atom +compute_inertia_chunk.cpp: // chunk-based data +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_inertia_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " +compute_inertia_chunk.cpp: "compute inertia/chunk"); +compute_inertia_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_inertia_chunk.cpp: error->all(FLERR,"Compute inertia/chunk does not use chunk/atom compute"); +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_inertia_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_inertia_chunk.cpp: // extract ichunk index vector from compute +compute_inertia_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_inertia_chunk.cpp: // zero local per-chunk values +compute_inertia_chunk.cpp: // compute COM for each chunk +compute_inertia_chunk.cpp: comall[i][0] /= masstotal[i]; +compute_inertia_chunk.cpp: comall[i][1] /= masstotal[i]; +compute_inertia_chunk.cpp: comall[i][2] /= masstotal[i]; +compute_inertia_chunk.cpp: // compute inertia tensor for each chunk +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- +compute_inertia_chunk.cpp: lock methods: called by fix ave/time +compute_inertia_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_inertia_chunk.cpp: by passing lock info along to compute chunk/atom +compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- +compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- +compute_inertia_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- +compute_inertia_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- +compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- +compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- +compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ +compute_inertia_chunk.cpp: memory->create(massproc,maxchunk,"inertia/chunk:massproc"); +compute_inertia_chunk.cpp: memory->create(masstotal,maxchunk,"inertia/chunk:masstotal"); +compute_inertia_chunk.cpp: memory->create(com,maxchunk,3,"inertia/chunk:com"); +compute_inertia_chunk.cpp: memory->create(comall,maxchunk,3,"inertia/chunk:comall"); +compute_inertia_chunk.cpp: memory->create(inertia,maxchunk,6,"inertia/chunk:inertia"); +compute_inertia_chunk.cpp: memory->create(inertiaall,maxchunk,6,"inertia/chunk:inertiaall"); +compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- +compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ +compute_ke_atom.cpp:/* ---------------------------------------------------------------------- +compute_ke_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_ke_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_ke_atom.cpp:------------------------------------------------------------------------- */ +compute_ke_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_ke_atom.cpp: if (narg != 3) error->all(FLERR,"Illegal compute ke/atom command"); +compute_ke_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_ke_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_ke_atom.cpp: if (strcmp(modify->compute[i]->style,"ke/atom") == 0) count++; +compute_ke_atom.cpp: error->warning(FLERR,"More than one compute ke/atom"); +compute_ke_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_ke_atom.cpp: // grow ke array if necessary +compute_ke_atom.cpp: memory->create(ke,nmax,"ke/atom:ke"); +compute_ke_atom.cpp: // compute kinetic energy for each atom in group +compute_ke_atom.cpp:/* ---------------------------------------------------------------------- +compute_ke_atom.cpp:------------------------------------------------------------------------- */ +compute_ke.cpp:/* ---------------------------------------------------------------------- +compute_ke.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_ke.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_ke.cpp:------------------------------------------------------------------------- */ +compute_ke.cpp:/* ---------------------------------------------------------------------- */ +compute_ke.cpp:/* ---------------------------------------------------------------------- */ +compute_ke.cpp:/* ---------------------------------------------------------------------- */ +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- +compute_msd_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_msd_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_msd_chunk.cpp:------------------------------------------------------------------------- */ +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_msd_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute msd/chunk command"); +compute_msd_chunk.cpp: // ID of compute chunk/atom +compute_msd_chunk.cpp: // create a new fix STORE style for reference positions +compute_msd_chunk.cpp: // id = compute-ID + COMPUTE_STORE, fix group = compute group +compute_msd_chunk.cpp: // do not know size of array at this point, just allocate 1x3 array +compute_msd_chunk.cpp: // fix creation must be done now so that a restart run can +compute_msd_chunk.cpp: // potentially re-populate the fix array (and change it to correct size) +compute_msd_chunk.cpp: // otherwise size reset and init will be done in setup() +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_msd_chunk.cpp: // check nfix in case all fixes have already been deleted +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_msd_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for compute msd/chunk"); +compute_msd_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_msd_chunk.cpp: error->all(FLERR,"Compute msd/chunk does not use chunk/atom compute"); +compute_msd_chunk.cpp: // set fix which stores reference atom coords +compute_msd_chunk.cpp: // if firstflag, will be created in setup() +compute_msd_chunk.cpp: if (ifix < 0) error->all(FLERR,"Could not find compute msd/chunk fix ID"); +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- +compute_msd_chunk.cpp:------------------------------------------------------------------------- */ +compute_msd_chunk.cpp: // if fix->astore is already correct size, restart file set it up +compute_msd_chunk.cpp: // otherwise reset its size now and initialize to current COM +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_msd_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_msd_chunk.cpp: // extract ichunk index vector from compute +compute_msd_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_msd_chunk.cpp: // first time call, allocate per-chunk arrays +compute_msd_chunk.cpp: // thereafter, require nchunk remain the same +compute_msd_chunk.cpp: error->all(FLERR,"Compute msd/chunk nchunk is not static"); +compute_msd_chunk.cpp: // zero local per-chunk values +compute_msd_chunk.cpp: // compute current COM for each chunk +compute_msd_chunk.cpp: comall[i][0] /= masstotal[i]; +compute_msd_chunk.cpp: comall[i][1] /= masstotal[i]; +compute_msd_chunk.cpp: comall[i][2] /= masstotal[i]; +compute_msd_chunk.cpp: // MSD is difference between current and initial COM +compute_msd_chunk.cpp: // cominit is initilialized by setup() when firstflag is set +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- +compute_msd_chunk.cpp: lock methods: called by fix ave/time +compute_msd_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_msd_chunk.cpp: by passing lock info along to compute chunk/atom +compute_msd_chunk.cpp:------------------------------------------------------------------------- */ +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- +compute_msd_chunk.cpp:------------------------------------------------------------------------- */ +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- +compute_msd_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_msd_chunk.cpp:------------------------------------------------------------------------- */ +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- +compute_msd_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_msd_chunk.cpp:------------------------------------------------------------------------- */ +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- +compute_msd_chunk.cpp:------------------------------------------------------------------------- */ +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- +compute_msd_chunk.cpp:------------------------------------------------------------------------- */ +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- +compute_msd_chunk.cpp:------------------------------------------------------------------------- */ +compute_msd_chunk.cpp: memory->create(massproc,nchunk,"msd/chunk:massproc"); +compute_msd_chunk.cpp: memory->create(masstotal,nchunk,"msd/chunk:masstotal"); +compute_msd_chunk.cpp: memory->create(com,nchunk,3,"msd/chunk:com"); +compute_msd_chunk.cpp: memory->create(comall,nchunk,3,"msd/chunk:comall"); +compute_msd_chunk.cpp: memory->create(msd,nchunk,4,"msd/chunk:msd"); +compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- +compute_msd_chunk.cpp:------------------------------------------------------------------------- */ +compute_msd.cpp:/* ---------------------------------------------------------------------- +compute_msd.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_msd.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_msd.cpp:------------------------------------------------------------------------- */ +compute_msd.cpp:/* ---------------------------------------------------------------------- */ +compute_msd.cpp: // optional args +compute_msd.cpp: // create a new fix STORE style for reference positions +compute_msd.cpp: // id = compute-ID + COMPUTE_STORE, fix group = compute group +compute_msd.cpp: // calculate xu,yu,zu for fix store array +compute_msd.cpp: // skip if reset from restart file +compute_msd.cpp: // adjust for COM if requested +compute_msd.cpp: // initialize counter for average positions if requested +compute_msd.cpp: // displacement vector +compute_msd.cpp:/* ---------------------------------------------------------------------- */ +compute_msd.cpp: // check nfix in case all fixes have already been deleted +compute_msd.cpp:/* ---------------------------------------------------------------------- */ +compute_msd.cpp: // set fix which stores reference atom coords +compute_msd.cpp: // nmsd = # of atoms in group +compute_msd.cpp:/* ---------------------------------------------------------------------- */ +compute_msd.cpp: // cm = current center of mass +compute_msd.cpp: // dx,dy,dz = displacement of atom from reference position +compute_msd.cpp: // reference unwrapped position is stored by fix +compute_msd.cpp: // relative to center of mass if comflag is set +compute_msd.cpp: // for triclinic, need to unwrap current atom coord via h matrix +compute_msd.cpp: // update number of averages if requested +compute_msd.cpp: navfac = 1.0/(naverage+1); +compute_msd.cpp: // use running average position for reference if requested +compute_msd.cpp: // use running average position for reference if requested +compute_msd.cpp: vector[0] /= nmsd; +compute_msd.cpp: vector[1] /= nmsd; +compute_msd.cpp: vector[2] /= nmsd; +compute_msd.cpp: vector[3] /= nmsd; +compute_msd.cpp:/* ---------------------------------------------------------------------- +compute_msd.cpp:------------------------------------------------------------------------- */ +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- +compute_omega_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_omega_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_omega_chunk.cpp:------------------------------------------------------------------------- */ +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_omega_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute omega/chunk command"); +compute_omega_chunk.cpp: // ID of compute chunk/atom +compute_omega_chunk.cpp: // chunk-based data +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_omega_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " +compute_omega_chunk.cpp: "compute omega/chunk"); +compute_omega_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_omega_chunk.cpp: error->all(FLERR,"Compute omega/chunk does not use chunk/atom compute"); +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_omega_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_omega_chunk.cpp: // extract ichunk index vector from compute +compute_omega_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_omega_chunk.cpp: // zero local per-chunk values +compute_omega_chunk.cpp: // compute COM for each chunk +compute_omega_chunk.cpp: comall[i][0] /= masstotal[i]; +compute_omega_chunk.cpp: comall[i][1] /= masstotal[i]; +compute_omega_chunk.cpp: comall[i][2] /= masstotal[i]; +compute_omega_chunk.cpp: // compute inertia tensor for each chunk +compute_omega_chunk.cpp: // compute angmom for each chunk +compute_omega_chunk.cpp: // compute omega for each chunk +compute_omega_chunk.cpp: // determinant = triple product of rows of inertia matrix +compute_omega_chunk.cpp: // non-singular I matrix +compute_omega_chunk.cpp: // use L = Iw, inverting I to solve for w +compute_omega_chunk.cpp: invdeterminant = 1.0/determinant; +compute_omega_chunk.cpp: // handle each (nearly) singular I matrix +compute_omega_chunk.cpp: // due to 2-atom chunk or linear molecule +compute_omega_chunk.cpp: // use jacobi() and angmom_to_omega() to calculate valid omega +compute_omega_chunk.cpp: "Insufficient Jacobi rotations for omega/chunk"); +compute_omega_chunk.cpp: // enforce 3 evectors as a right-handed coordinate system +compute_omega_chunk.cpp: // flip 3rd vector if needed +compute_omega_chunk.cpp: // if any principal moment < scaled EPSILON, set to 0.0 +compute_omega_chunk.cpp: // calculate omega using diagonalized inertia matrix +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- +compute_omega_chunk.cpp: lock methods: called by fix ave/time +compute_omega_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_omega_chunk.cpp: by passing lock info along to compute chunk/atom +compute_omega_chunk.cpp:------------------------------------------------------------------------- */ +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- +compute_omega_chunk.cpp:------------------------------------------------------------------------- */ +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- +compute_omega_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_omega_chunk.cpp:------------------------------------------------------------------------- */ +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- +compute_omega_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_omega_chunk.cpp:------------------------------------------------------------------------- */ +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- +compute_omega_chunk.cpp:------------------------------------------------------------------------- */ +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- +compute_omega_chunk.cpp:------------------------------------------------------------------------- */ +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- +compute_omega_chunk.cpp:------------------------------------------------------------------------- */ +compute_omega_chunk.cpp: memory->create(massproc,maxchunk,"omega/chunk:massproc"); +compute_omega_chunk.cpp: memory->create(masstotal,maxchunk,"omega/chunk:masstotal"); +compute_omega_chunk.cpp: memory->create(com,maxchunk,3,"omega/chunk:com"); +compute_omega_chunk.cpp: memory->create(comall,maxchunk,3,"omega/chunk:comall"); +compute_omega_chunk.cpp: memory->create(inertia,maxchunk,6,"omega/chunk:inertia"); +compute_omega_chunk.cpp: memory->create(inertiaall,maxchunk,6,"omega/chunk:inertiaall"); +compute_omega_chunk.cpp: memory->create(angmom,maxchunk,3,"omega/chunk:angmom"); +compute_omega_chunk.cpp: memory->create(angmomall,maxchunk,3,"omega/chunk:angmomall"); +compute_omega_chunk.cpp: memory->create(omega,maxchunk,3,"omega/chunk:omega"); +compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- +compute_omega_chunk.cpp:------------------------------------------------------------------------- */ +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_orientorder_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_orientorder_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_orientorder_atom.cpp: if (narg < 3 ) error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: // set default values for optional args +compute_orientorder_atom.cpp: // specify which orders to request +compute_orientorder_atom.cpp: memory->create(qlist,nqlist,"orientorder/atom:qlist"); +compute_orientorder_atom.cpp: // process optional args +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: memory->create(qlist,nqlist,"orientorder/atom:qlist"); +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp: } else error->all(FLERR,"Illegal compute orientorder/atom command"); +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_orientorder_atom.cpp: error->all(FLERR,"Compute orientorder/atom requires a " +compute_orientorder_atom.cpp: error->all(FLERR,"Compute orientorder/atom cutoff is " +compute_orientorder_atom.cpp: memory->create(qnm_r,qmax,2*qmax+1,"orientorder/atom:qnm_r"); +compute_orientorder_atom.cpp: memory->create(qnm_i,qmax,2*qmax+1,"orientorder/atom:qnm_i"); +compute_orientorder_atom.cpp: // need an occasional full neighbor list +compute_orientorder_atom.cpp: if (strcmp(modify->compute[i]->style,"orientorder/atom") == 0) count++; +compute_orientorder_atom.cpp: error->warning(FLERR,"More than one compute orientorder/atom"); +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_orientorder_atom.cpp: // grow order parameter array if necessary +compute_orientorder_atom.cpp: memory->create(qnarray,nmax,ncol,"orientorder/atom:qnarray"); +compute_orientorder_atom.cpp: // invoke full neighbor list (will copy or build if necessary) +compute_orientorder_atom.cpp: // compute order parameter for each atom in group +compute_orientorder_atom.cpp: // use full neighbor list to count atoms less than cutoff +compute_orientorder_atom.cpp: // insure distsq and nearest arrays are long enough +compute_orientorder_atom.cpp: memory->create(distsq,maxneigh,"orientorder/atom:distsq"); +compute_orientorder_atom.cpp: memory->create(rlist,maxneigh,3,"orientorder/atom:rlist"); +compute_orientorder_atom.cpp: memory->create(nearest,maxneigh,"orientorder/atom:nearest"); +compute_orientorder_atom.cpp: // loop over list of all neighbors within force cutoff +compute_orientorder_atom.cpp: // distsq[] = distance sq to each +compute_orientorder_atom.cpp: // rlist[] = distance vector to each +compute_orientorder_atom.cpp: // nearest[] = atom indices of neighbors +compute_orientorder_atom.cpp: // if not nnn neighbors, order parameter = 0; +compute_orientorder_atom.cpp: // if nnn > 0, use only nearest nnn neighbors +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ +compute_orientorder_atom.cpp:// Use no-op do while to create single statement +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ +compute_orientorder_atom.cpp: double costheta = r[2] / rmag; +compute_orientorder_atom.cpp: double rxymaginv = 1.0/rxymag; +compute_orientorder_atom.cpp: double fac = sqrt(MY_4PI) / ncount; +compute_orientorder_atom.cpp: // printf("Ylm^2 = %d %d %g\n",n,m, +compute_orientorder_atom.cpp: // qnm_r[iw][m]*qnm_r[iw][m] + qnm_i[iw][m]*qnm_i[iw][m]); +compute_orientorder_atom.cpp: qn[iw] = fac * sqrt(qm_sum / (2*n+1)); +compute_orientorder_atom.cpp: if (qlcompflag && iqlcomp == iw) normfac = 1.0/sqrt(qm_sum); +compute_orientorder_atom.cpp: // output of the complex vector +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ +compute_orientorder_atom.cpp: prefactor = sqrt(static_cast(2*l+1)/(MY_4PI*prefactor)) +compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- +compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ +compute_orientorder_atom.cpp: - static_cast(i+m-1)*pm2) / static_cast(i-m); +compute_pair.cpp:/* ---------------------------------------------------------------------- +compute_pair.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_pair.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_pair.cpp:------------------------------------------------------------------------- */ +compute_pair.cpp:/* ---------------------------------------------------------------------- */ +compute_pair.cpp: // check if pair style with and without suffix exists +compute_pair.cpp: strcat(pstyle,"/"); +compute_pair.cpp:/* ---------------------------------------------------------------------- */ +compute_pair.cpp:/* ---------------------------------------------------------------------- */ +compute_pair.cpp: // recheck for pair style in case it has been deleted +compute_pair.cpp:/* ---------------------------------------------------------------------- */ +compute_pair.cpp:/* ---------------------------------------------------------------------- */ +compute_pair_local.cpp:/* ---------------------------------------------------------------------- +compute_pair_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_pair_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_pair_local.cpp:------------------------------------------------------------------------- */ +compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ +compute_pair_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute pair/local command"); +compute_pair_local.cpp: "Invalid keyword in compute pair/local command"); +compute_pair_local.cpp: // optional args +compute_pair_local.cpp: error->all(FLERR,"Illegal compute pair/local command"); +compute_pair_local.cpp: else error->all(FLERR,"Illegal compute pair/local command"); +compute_pair_local.cpp: } else error->all(FLERR,"Illegal compute pair/local command"); +compute_pair_local.cpp: // error check +compute_pair_local.cpp: error->all(FLERR,"Compute pair/local requires atom attribute radius"); +compute_pair_local.cpp: // set singleflag if need to call pair->single() +compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ +compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ +compute_pair_local.cpp: error->all(FLERR,"No pair style is defined for compute pair/local"); +compute_pair_local.cpp: error->all(FLERR,"Pair style does not support compute pair/local"); +compute_pair_local.cpp: " requested by compute pair/local"); +compute_pair_local.cpp: // need an occasional half neighbor list +compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ +compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ +compute_pair_local.cpp: // count local entries and compute pair info +compute_pair_local.cpp:/* ---------------------------------------------------------------------- +compute_pair_local.cpp:------------------------------------------------------------------------- */ +compute_pair_local.cpp: // invoke half neighbor list (will copy or build if necessary) +compute_pair_local.cpp: // loop over neighbors of my atoms +compute_pair_local.cpp: // skip if I or J are not in group +compute_pair_local.cpp: // for newton = 0 and J = ghost atom, +compute_pair_local.cpp: // need to insure I,J pair is only output by one proc +compute_pair_local.cpp: // use same itag,jtag logic as in Neighbor::neigh_half_nsq() +compute_pair_local.cpp: // for flag = 0, just count pair interactions within force cutoff +compute_pair_local.cpp: // for flag = 1, calculate requested output fields +compute_pair_local.cpp: // itag = jtag is possible for long cutoffs that include images of self +compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ +compute_pair_local.cpp: // grow vector_local or array_local +compute_pair_local.cpp: memory->create(vlocal,nmax,"pair/local:vector_local"); +compute_pair_local.cpp: memory->create(alocal,nmax,nvalues,"pair/local:array_local"); +compute_pair_local.cpp:/* ---------------------------------------------------------------------- +compute_pair_local.cpp:------------------------------------------------------------------------- */ +compute_pe_atom.cpp:/* ---------------------------------------------------------------------- +compute_pe_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_pe_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_pe_atom.cpp:------------------------------------------------------------------------- */ +compute_pe_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_pe_atom.cpp: if (narg < 3) error->all(FLERR,"Illegal compute pe/atom command"); +compute_pe_atom.cpp: else error->all(FLERR,"Illegal compute pe/atom command"); +compute_pe_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_pe_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_pe_atom.cpp: // grow local energy array if necessary +compute_pe_atom.cpp: // needs to be atom->nmax in length +compute_pe_atom.cpp: memory->create(energy,nmax,"pe/atom:energy"); +compute_pe_atom.cpp: // npair includes ghosts if either newton flag is set +compute_pe_atom.cpp: // b/c some bonds/dihedrals call pair::ev_tally with pairwise info +compute_pe_atom.cpp: // nbond includes ghosts if newton_bond is set +compute_pe_atom.cpp: // ntotal includes ghosts if either newton flag is set +compute_pe_atom.cpp: // KSpace includes ghosts if tip4pflag is set +compute_pe_atom.cpp: // clear local energy array +compute_pe_atom.cpp: // add in per-atom contributions from each force +compute_pe_atom.cpp: // add in per-atom contributions from relevant fixes +compute_pe_atom.cpp: // always only for owned atoms, not ghost +compute_pe_atom.cpp: // communicate ghost energy between neighbor procs +compute_pe_atom.cpp: // zero energy of atoms not in group +compute_pe_atom.cpp: // only do this after comm since ghost contributions must be included +compute_pe_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_pe_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_pe_atom.cpp:/* ---------------------------------------------------------------------- +compute_pe_atom.cpp:------------------------------------------------------------------------- */ +compute_pe.cpp:/* ---------------------------------------------------------------------- +compute_pe.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_pe.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_pe.cpp:------------------------------------------------------------------------- */ +compute_pe.cpp:/* ---------------------------------------------------------------------- */ +compute_pe.cpp:/* ---------------------------------------------------------------------- */ +compute_pe.cpp: scalar += force->pair->etail / volume; +compute_pressure.cpp:/* ---------------------------------------------------------------------- +compute_pressure.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_pressure.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_pressure.cpp:------------------------------------------------------------------------- */ +compute_pressure.cpp:/* ---------------------------------------------------------------------- */ +compute_pressure.cpp: // store temperature ID used by pressure computation +compute_pressure.cpp: // insure it is valid for temperature computation +compute_pressure.cpp: // process optional args +compute_pressure.cpp: // error check +compute_pressure.cpp:/* ---------------------------------------------------------------------- */ +compute_pressure.cpp:/* ---------------------------------------------------------------------- */ +compute_pressure.cpp: // set temperature compute, must be done in init() +compute_pressure.cpp: // fixes could have changed or compute_modify could have changed it +compute_pressure.cpp: // detect contributions to virial +compute_pressure.cpp: // vptr points to all virial[6] contributions +compute_pressure.cpp: // flag Kspace contribution separately, since not summed across procs +compute_pressure.cpp:/* ---------------------------------------------------------------------- +compute_pressure.cpp:------------------------------------------------------------------------- */ +compute_pressure.cpp: // invoke temperature if it hasn't been already +compute_pressure.cpp: inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); +compute_pressure.cpp: virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p; +compute_pressure.cpp: scalar = (virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p; +compute_pressure.cpp: inv_volume = 1.0 / (domain->xprd * domain->yprd); +compute_pressure.cpp: virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; +compute_pressure.cpp: scalar = (virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; +compute_pressure.cpp:/* ---------------------------------------------------------------------- +compute_pressure.cpp:------------------------------------------------------------------------- */ +compute_pressure.cpp: error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for " +compute_pressure.cpp: // invoke temperature if it hasn't been already +compute_pressure.cpp: inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); +compute_pressure.cpp: inv_volume = 1.0 / (domain->xprd * domain->yprd); +compute_pressure.cpp:/* ---------------------------------------------------------------------- */ +compute_pressure.cpp: // sum contributions to virial from forces and fixes +compute_pressure.cpp: // sum virial across procs +compute_pressure.cpp: // KSpace virial contribution is already summed across procs +compute_pressure.cpp: // LJ long-range tail correction, only if pair contributions are included +compute_pressure.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- +compute_property_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_property_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_property_atom.cpp:------------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp: if (narg < 4) error->all(FLERR,"Illegal compute property/atom command"); +compute_property_atom.cpp: // parse input values +compute_property_atom.cpp: // customize a new keyword by adding to if statement +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom integer " +compute_property_atom.cpp: error->all(FLERR,"Compute property/atom floating point " +compute_property_atom.cpp: // check if atom style recognizes keyword +compute_property_atom.cpp: error->all(FLERR,"Invalid keyword in compute property/atom command"); +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp: // grow vector or array if necessary +compute_property_atom.cpp: memory->create(vector_atom,nmax,"property/atom:vector"); +compute_property_atom.cpp: memory->create(array_atom,nmax,nvalues,"property/atom:array"); +compute_property_atom.cpp: // fill vector or array with per-atom values +compute_property_atom.cpp:/* ---------------------------------------------------------------------- +compute_property_atom.cpp:------------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- +compute_property_atom.cpp: one method for every keyword compute property/atom can output +compute_property_atom.cpp:------------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp: double invxprd = 1.0/domain->xprd; +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp: double invyprd = 1.0/domain->yprd; +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp: double invzprd = 1.0/domain->zprd; +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- +compute_property_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_property_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_property_chunk.cpp:------------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_property_chunk.cpp: if (narg < 5) error->all(FLERR,"Illegal compute property/chunk command"); +compute_property_chunk.cpp: // ID of compute chunk/atom +compute_property_chunk.cpp: // parse values +compute_property_chunk.cpp: error->all(FLERR,"Compute chunk/atom stores no IDs for " +compute_property_chunk.cpp: "compute property/chunk"); +compute_property_chunk.cpp: error->all(FLERR,"Compute chunk/atom stores no coord1 for " +compute_property_chunk.cpp: "compute property/chunk"); +compute_property_chunk.cpp: error->all(FLERR,"Compute chunk/atom stores no coord2 for " +compute_property_chunk.cpp: "compute property/chunk"); +compute_property_chunk.cpp: error->all(FLERR,"Compute chunk/atom stores no coord3 for " +compute_property_chunk.cpp: "compute property/chunk"); +compute_property_chunk.cpp: "Invalid keyword in compute property/chunk command"); +compute_property_chunk.cpp: // initialization +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_property_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " +compute_property_chunk.cpp: "compute property/chunk"); +compute_property_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_property_chunk.cpp: error->all(FLERR,"Compute property/chunk does not use chunk/atom compute"); +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_property_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_property_chunk.cpp: // if need count, extract ichunk index vector from compute +compute_property_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_property_chunk.cpp: // fill vector +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_property_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_property_chunk.cpp: // if need count, extract ichunk index vector from compute +compute_property_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_property_chunk.cpp: // fill array +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- +compute_property_chunk.cpp: lock methods: called by fix ave/time +compute_property_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_property_chunk.cpp: by passing lock info along to compute chunk/atom +compute_property_chunk.cpp:------------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- +compute_property_chunk.cpp:------------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- +compute_property_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_property_chunk.cpp:------------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- +compute_property_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_property_chunk.cpp:------------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- +compute_property_chunk.cpp:------------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- +compute_property_chunk.cpp:------------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- +compute_property_chunk.cpp:------------------------------------------------------------------------- */ +compute_property_chunk.cpp: if (nvalues == 1) memory->create(vector,maxchunk,"property/chunk:vector"); +compute_property_chunk.cpp: else memory->create(array,maxchunk,nvalues,"property/chunk:array"); +compute_property_chunk.cpp: memory->create(count_one,maxchunk,"property/chunk:count_one"); +compute_property_chunk.cpp: memory->create(count_all,maxchunk,"property/chunk:count_all"); +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- +compute_property_chunk.cpp:------------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- +compute_property_chunk.cpp: one method for every keyword compute property/chunk can output +compute_property_chunk.cpp:------------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- +compute_property_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_property_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_property_local.cpp:------------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute property/local command"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: "Compute property/local cannot use these inputs together"); +compute_property_local.cpp: // optional args +compute_property_local.cpp: error->all(FLERR,"Illegal compute property/local command"); +compute_property_local.cpp: else error->all(FLERR,"Illegal compute property/local command"); +compute_property_local.cpp: } else error->all(FLERR,"Illegal compute property/local command"); +compute_property_local.cpp: // error check +compute_property_local.cpp: error->all(FLERR,"Compute property/local does not (yet) work " +compute_property_local.cpp: "Compute property/local for property that isn't allocated"); +compute_property_local.cpp: "Compute property/local for property that isn't allocated"); +compute_property_local.cpp: "Compute property/local for property that isn't allocated"); +compute_property_local.cpp: "Compute property/local for property that isn't allocated"); +compute_property_local.cpp: error->all(FLERR,"Compute property/local requires atom attribute radius"); +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp: error->all(FLERR,"No pair style is defined for compute property/local"); +compute_property_local.cpp: error->all(FLERR,"Pair style does not support compute property/local"); +compute_property_local.cpp: // for NEIGH/PAIR need an occasional half neighbor list +compute_property_local.cpp: // do initial memory allocation so that memory_usage() is correct +compute_property_local.cpp: // cannot be done yet for NEIGH/PAIR, since neigh list does not exist +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp: // count local entries and generate list of indices +compute_property_local.cpp: // fill vector or array with local values +compute_property_local.cpp:/* ---------------------------------------------------------------------- +compute_property_local.cpp:------------------------------------------------------------------------- */ +compute_property_local.cpp: // invoke half neighbor list (will copy or build if necessary) +compute_property_local.cpp: // loop over neighbors of my atoms +compute_property_local.cpp: // skip if I or J are not in group +compute_property_local.cpp: // for newton = 0 and J = ghost atom, +compute_property_local.cpp: // need to insure I,J pair is only output by one proc +compute_property_local.cpp: // use same itag,jtag logic as in Neighbor::neigh_half_nsq() +compute_property_local.cpp: // itag = jtag is possible for long cutoffs that include images of self +compute_property_local.cpp:/* ---------------------------------------------------------------------- +compute_property_local.cpp:------------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- +compute_property_local.cpp:------------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- +compute_property_local.cpp:------------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- +compute_property_local.cpp:------------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp: // grow vector_local or array_local, also indices +compute_property_local.cpp: memory->create(vlocal,nmax,"property/local:vector_local"); +compute_property_local.cpp: memory->create(alocal,nmax,nvalues,"property/local:array_local"); +compute_property_local.cpp: memory->create(indices,nmax,2,"property/local:indices"); +compute_property_local.cpp:/* ---------------------------------------------------------------------- +compute_property_local.cpp:------------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- +compute_property_local.cpp: one method for every keyword compute property/local can output +compute_property_local.cpp:------------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_property_local.cpp:/* ---------------------------------------------------------------------- */ +compute_rdf.cpp:/* ---------------------------------------------------------------------- +compute_rdf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_rdf.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_rdf.cpp:------------------------------------------------------------------------- */ +compute_rdf.cpp:/* ---------------------------------------------------------------------- +compute_rdf.cpp:------------------------------------------------------------------------- */ +compute_rdf.cpp:/* ---------------------------------------------------------------------- */ +compute_rdf.cpp: // optional args +compute_rdf.cpp: // nargpair = # of pairwise args, starting at iarg = 4 +compute_rdf.cpp: // pairwise args +compute_rdf.cpp: else npairs = nargpair/2; +compute_rdf.cpp:/* ---------------------------------------------------------------------- */ +compute_rdf.cpp:/* ---------------------------------------------------------------------- */ +compute_rdf.cpp: double cutghost; // as computed by Neighbor and Comm +compute_rdf.cpp: delr = cutoff_user / nbin; +compute_rdf.cpp: } else delr = force->pair->cutforce / nbin; +compute_rdf.cpp: delrinv = 1.0/delr; +compute_rdf.cpp: // set 1st column of output array to bin coords +compute_rdf.cpp: // count atoms of each type that are also in group +compute_rdf.cpp: // icount = # of I atoms participating in I,J pairs for each histogram +compute_rdf.cpp: // jcount = # of J atoms participating in I,J pairs for each histogram +compute_rdf.cpp: // duplicates = # of atoms in both groups I and J for each histogram +compute_rdf.cpp: // need an occasional half neighbor list +compute_rdf.cpp: // if user specified, request a cutoff = cutoff_user + skin +compute_rdf.cpp: // skin is included b/c Neighbor uses this value similar +compute_rdf.cpp: // to its cutneighmax = force cutoff + skin +compute_rdf.cpp: // also, this NeighList may be used by this compute for multiple steps +compute_rdf.cpp: // (until next reneighbor), so it needs to contain atoms further +compute_rdf.cpp: // than cutoff_user apart, just like a normal neighbor list does +compute_rdf.cpp:/* ---------------------------------------------------------------------- */ +compute_rdf.cpp:/* ---------------------------------------------------------------------- */ +compute_rdf.cpp: // invoke half neighbor list (will copy or build if necessary) +compute_rdf.cpp: // zero the histogram counts +compute_rdf.cpp: // tally the RDF +compute_rdf.cpp: // both atom i and j must be in fix group +compute_rdf.cpp: // itype,jtype must have been specified by user +compute_rdf.cpp: // consider I,J as one interaction even if neighbor pair is stored on 2 procs +compute_rdf.cpp: // tally I,J pair each time I is central atom, and each time J is central +compute_rdf.cpp: // if both weighting factors are 0, skip this pair +compute_rdf.cpp: // could be 0 and still be in neigh list for long-range Coulombics +compute_rdf.cpp: // want consistency with non-charged pairs which wouldn't be in list +compute_rdf.cpp: // sum histograms across procs +compute_rdf.cpp: // convert counts to g(r) and coord(r) and copy into output array +compute_rdf.cpp: // vfrac = fraction of volume in shell m +compute_rdf.cpp: // npairs = number of pairs, corrected for duplicates +compute_rdf.cpp: // duplicates = pairs in which both atoms are the same +compute_rdf.cpp: constant = 4.0*MY_PI / (3.0*domain->xprd*domain->yprd*domain->zprd); +compute_rdf.cpp: - static_cast(duplicates[m])/icount[m] : 0.0; +compute_rdf.cpp: gr = histall[m][ibin] / (vfrac * normfac * icount[m]); +compute_rdf.cpp: constant = MY_PI / (domain->xprd*domain->yprd); +compute_rdf.cpp: - static_cast(duplicates[m])/icount[m] : 0.0; +compute_rdf.cpp: gr = histall[m][ibin] / (vfrac * normfac * icount[m]); +compute_reduce.cpp:/* ---------------------------------------------------------------------- +compute_reduce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_reduce.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_reduce.cpp:------------------------------------------------------------------------- */ +compute_reduce.cpp:enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ReduceRegion +compute_reduce.cpp:/* ---------------------------------------------------------------------- */ +compute_reduce.cpp: } else if (strcmp(style,"reduce/region") == 0) { +compute_reduce.cpp: if (narg < 6) error->all(FLERR,"Illegal compute reduce/region command"); +compute_reduce.cpp: error->all(FLERR,"Region ID for compute reduce/region does not exist"); +compute_reduce.cpp: // expand args if any have wildcard character "*" +compute_reduce.cpp: // parse values until one isn't recognized +compute_reduce.cpp: // optional args +compute_reduce.cpp: // delete replace if not set +compute_reduce.cpp: // if wildcard expansion occurred, free earg memory from expand_args() +compute_reduce.cpp: // setup and error check +compute_reduce.cpp: // this compute produces either a scalar or vector +compute_reduce.cpp:/* ---------------------------------------------------------------------- */ +compute_reduce.cpp:/* ---------------------------------------------------------------------- */ +compute_reduce.cpp: // set indices of all computes,fixes,variables +compute_reduce.cpp: // set index and check validity of region +compute_reduce.cpp: error->all(FLERR,"Region ID for compute reduce/region does not exist"); +compute_reduce.cpp:/* ---------------------------------------------------------------------- */ +compute_reduce.cpp: if (n) scalar /= n; +compute_reduce.cpp:/* ---------------------------------------------------------------------- */ +compute_reduce.cpp: if (n) vector[m] /= n; +compute_reduce.cpp:/* ---------------------------------------------------------------------- +compute_reduce.cpp: sum/min/max/ave all values in vector +compute_reduce.cpp:------------------------------------------------------------------------- */ +compute_reduce.cpp: // invoke the appropriate attribute,compute,fix,variable +compute_reduce.cpp: // for flag = -1, compute scalar quantity by scanning over atom properties +compute_reduce.cpp: // only include atoms in group for atom properties and per-atom quantities +compute_reduce.cpp: // invoke compute if not previously invoked +compute_reduce.cpp: // access fix fields, check if fix frequency is a match +compute_reduce.cpp: // evaluate atom-style variable +compute_reduce.cpp:/* ---------------------------------------------------------------------- */ +compute_reduce.cpp:/* ---------------------------------------------------------------------- +compute_reduce.cpp: for MIN/MAX, also update index with winner +compute_reduce.cpp:------------------------------------------------------------------------- */ +compute_reduce.cpp:/* ---------------------------------------------------------------------- +compute_reduce.cpp:------------------------------------------------------------------------- */ +compute_reduce_region.cpp:/* ---------------------------------------------------------------------- +compute_reduce_region.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_reduce_region.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_reduce_region.cpp:------------------------------------------------------------------------- */ +compute_reduce_region.cpp:enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduce +compute_reduce_region.cpp:/* ---------------------------------------------------------------------- */ +compute_reduce_region.cpp:/* ---------------------------------------------------------------------- +compute_reduce_region.cpp: sum/min/max/ave all values in vector +compute_reduce_region.cpp:------------------------------------------------------------------------- */ +compute_reduce_region.cpp: // invoke the appropriate attribute,compute,fix,variable +compute_reduce_region.cpp: // compute scalar quantity by summing over atom scalars +compute_reduce_region.cpp: // only include atoms in group +compute_reduce_region.cpp: // invoke compute if not previously invoked +compute_reduce_region.cpp: // check if fix frequency is a match +compute_reduce_region.cpp: // evaluate atom-style variable +compute_reduce_region.cpp: memory->create(varatom,maxatom,"reduce/region:varatom"); +compute_reduce_region.cpp:/* ---------------------------------------------------------------------- */ +compute_slice.cpp:/* ---------------------------------------------------------------------- +compute_slice.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_slice.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_slice.cpp:------------------------------------------------------------------------- */ +compute_slice.cpp:/* ---------------------------------------------------------------------- */ +compute_slice.cpp: // parse remaining values until one isn't recognized +compute_slice.cpp: // setup and error check +compute_slice.cpp: // this compute produces either a vector or array +compute_slice.cpp: // for vector, set intensive/extensive to mirror input values +compute_slice.cpp: // for array, set intensive if all input values are intensive, else extensive +compute_slice.cpp: size_vector = (nstop-nstart) / nskip; +compute_slice.cpp: size_array_rows = (nstop-nstart) / nskip; +compute_slice.cpp: // variable is always intensive, does not change extarray +compute_slice.cpp:/* ---------------------------------------------------------------------- */ +compute_slice.cpp:/* ---------------------------------------------------------------------- */ +compute_slice.cpp: // set indices and check validity of all computes,fixes +compute_slice.cpp:/* ---------------------------------------------------------------------- */ +compute_slice.cpp:/* ---------------------------------------------------------------------- */ +compute_slice.cpp:/* ---------------------------------------------------------------------- +compute_slice.cpp:------------------------------------------------------------------------- */ +compute_slice.cpp: // invoke the appropriate compute if needed +compute_slice.cpp: // access fix fields, check if fix frequency is a match +compute_slice.cpp: // invoke vector-style variable +compute_spin.cpp:/* ---------------------------------------------------------------------- +compute_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_spin.cpp:------------------------------------------------------------------------- */ +compute_spin.cpp:/* ---------------------------------------------------------------------- */ +compute_spin.cpp: if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); +compute_spin.cpp:/* ---------------------------------------------------------------------- */ +compute_spin.cpp:/* ---------------------------------------------------------------------- */ +compute_spin.cpp: hbar = force->hplanck/MY_2PI; +compute_spin.cpp:/* ---------------------------------------------------------------------- */ +compute_spin.cpp: // compute total magnetization and magnetic energy +compute_spin.cpp: // compute spin temperature; See Nurdin et al., Phys. Rev. E 61, 2000 +compute_spin.cpp: else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); +compute_spin.cpp: double scale = 1.0/countsptot; +compute_spin.cpp: spintemperature = hbar*tempnumtot/2.0/kb/tempdenomtot; +compute_spin.cpp:/* ---------------------------------------------------------------------- +compute_spin.cpp:------------------------------------------------------------------------- */ +compute_spin.cpp: memory->create(mag,4,"compute/spin:mag"); +compute_spin.cpp: memory->create(magtot,5,"compute/spin:mag"); +compute_spin.cpp: memory->create(vector,7,"compute/spin:vector"); +compute_stress_atom.cpp:/* ---------------------------------------------------------------------- +compute_stress_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_stress_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_stress_atom.cpp:------------------------------------------------------------------------- */ +compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_stress_atom.cpp: if (narg < 4) error->all(FLERR,"Illegal compute stress/atom command"); +compute_stress_atom.cpp: // store temperature ID used by stress computation +compute_stress_atom.cpp: // insure it is valid for temperature computation +compute_stress_atom.cpp: error->all(FLERR,"Could not find compute stress/atom temperature ID"); +compute_stress_atom.cpp: "Compute stress/atom temperature ID does not " +compute_stress_atom.cpp: // process optional args +compute_stress_atom.cpp: } else error->all(FLERR,"Illegal compute stress/atom command"); +compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_stress_atom.cpp: // set temperature compute, must be done in init() +compute_stress_atom.cpp: // fixes could have changed or compute_modify could have changed it +compute_stress_atom.cpp: error->all(FLERR,"Could not find compute stress/atom temperature ID"); +compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_stress_atom.cpp: // grow local stress array if necessary +compute_stress_atom.cpp: // needs to be atom->nmax in length +compute_stress_atom.cpp: memory->create(stress,nmax,6,"stress/atom:stress"); +compute_stress_atom.cpp: // npair includes ghosts if either newton flag is set +compute_stress_atom.cpp: // b/c some bonds/dihedrals call pair::ev_tally with pairwise info +compute_stress_atom.cpp: // nbond includes ghosts if newton_bond is set +compute_stress_atom.cpp: // ntotal includes ghosts if either newton flag is set +compute_stress_atom.cpp: // KSpace includes ghosts if tip4pflag is set +compute_stress_atom.cpp: // clear local stress array +compute_stress_atom.cpp: // add in per-atom contributions from each force +compute_stress_atom.cpp: // add in per-atom contributions from relevant fixes +compute_stress_atom.cpp: // skip if vatom = NULL +compute_stress_atom.cpp: // possible during setup phase if fix has not initialized its vatom yet +compute_stress_atom.cpp: // e.g. fix ave/spatial defined before fix shake, +compute_stress_atom.cpp: // and fix ave/spatial uses a per-atom stress from this compute as input +compute_stress_atom.cpp: // communicate ghost virials between neighbor procs +compute_stress_atom.cpp: // zero virial of atoms not in group +compute_stress_atom.cpp: // only do this after comm since ghost contributions must be included +compute_stress_atom.cpp: // include kinetic energy term for each atom in group +compute_stress_atom.cpp: // apply temperature bias is applicable +compute_stress_atom.cpp: // mvv2e converts mv^2 to energy +compute_stress_atom.cpp: // invoke temperature if it hasn't been already +compute_stress_atom.cpp: // this insures bias factor is pre-computed +compute_stress_atom.cpp: // convert to stress*volume units = -pressure*volume +compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ +compute_stress_atom.cpp:/* ---------------------------------------------------------------------- +compute_stress_atom.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_temp_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_chunk.cpp: if (narg < 4) error->all(FLERR,"Illegal compute temp/chunk command"); +compute_temp_chunk.cpp: // ID of compute chunk/atom +compute_temp_chunk.cpp: // optional per-chunk values +compute_temp_chunk.cpp: // optional args +compute_temp_chunk.cpp: error->all(FLERR,"Illegal compute temp/chunk command"); +compute_temp_chunk.cpp: else error->all(FLERR,"Illegal compute temp/chunk command"); +compute_temp_chunk.cpp: error->all(FLERR,"Illegal compute temp/chunk command"); +compute_temp_chunk.cpp: error->all(FLERR,"Illegal compute temp/chunk command"); +compute_temp_chunk.cpp: error->all(FLERR,"Illegal compute temp/chunk command"); +compute_temp_chunk.cpp: } else error->all(FLERR,"Illegal compute temp/chunk command"); +compute_temp_chunk.cpp: // error check on bias compute +compute_temp_chunk.cpp: // this compute only calculates a bias, if comflag is set +compute_temp_chunk.cpp: // won't be two biases since comflag and biasflag cannot both be set +compute_temp_chunk.cpp: error->all(FLERR,"Cannot use both com and bias with compute temp/chunk"); +compute_temp_chunk.cpp: // vector data +compute_temp_chunk.cpp: // chunk-based data +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " +compute_temp_chunk.cpp: "compute temp/chunk"); +compute_temp_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_temp_chunk.cpp: error->all(FLERR,"Compute temp/chunk does not use chunk/atom compute"); +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_chunk.cpp: // calculate chunk assignments, +compute_temp_chunk.cpp: // since only atoms in chunks contribute to global temperature +compute_temp_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_temp_chunk.cpp: // extract ichunk index vector from compute +compute_temp_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_temp_chunk.cpp: // remove velocity bias +compute_temp_chunk.cpp: // calculate COM velocity for each chunk +compute_temp_chunk.cpp: // won't be invoked with bias also removed = 2 biases +compute_temp_chunk.cpp: // calculate global temperature, optionally removing COM velocity +compute_temp_chunk.cpp: // restore velocity bias +compute_temp_chunk.cpp: // final temperature +compute_temp_chunk.cpp: if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_chunk.cpp: // calculate chunk assignments, +compute_temp_chunk.cpp: // since only atoms in chunks contribute to global temperature +compute_temp_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_temp_chunk.cpp: // extract ichunk index vector from compute +compute_temp_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_temp_chunk.cpp: // remove velocity bias +compute_temp_chunk.cpp: // calculate COM velocity for each chunk +compute_temp_chunk.cpp: // won't be invoked with bias also removed = 2 biases +compute_temp_chunk.cpp: // calculate KE tensor, optionally removing COM velocity +compute_temp_chunk.cpp: // restore velocity bias +compute_temp_chunk.cpp: // final KE +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_temp_chunk.cpp: // extract ichunk index vector from compute +compute_temp_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_temp_chunk.cpp: // remove velocity bias +compute_temp_chunk.cpp: // calculate COM velocity for each chunk whether comflag set or not +compute_temp_chunk.cpp: // needed by some values even if comflag not set +compute_temp_chunk.cpp: // important to do this after velocity bias is removed +compute_temp_chunk.cpp: // otherwise per-chunk values that use both v and vcm will be inconsistent +compute_temp_chunk.cpp: // compute each value +compute_temp_chunk.cpp: // restore velocity bias +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp: // avoid re-computing VCM more than once per step +compute_temp_chunk.cpp: vcmall[i][0] /= masstotal[i]; +compute_temp_chunk.cpp: vcmall[i][1] /= masstotal[i]; +compute_temp_chunk.cpp: vcmall[i][2] /= masstotal[i]; +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp: // zero local per-chunk values +compute_temp_chunk.cpp: // per-chunk temperature, option for removing COM velocity +compute_temp_chunk.cpp: // sum across procs +compute_temp_chunk.cpp: // normalize temperatures by per-chunk DOF +compute_temp_chunk.cpp: if (dof > 0.0) tfactor = mvv2e / (dof * boltz); +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp: // zero local per-chunk values +compute_temp_chunk.cpp: // per-chunk COM KE +compute_temp_chunk.cpp: // sum across procs +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp: // zero local per-chunk values +compute_temp_chunk.cpp: // per-chunk internal KE +compute_temp_chunk.cpp: // sum across procs +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp: lock methods: called by fix ave/time +compute_temp_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_temp_chunk.cpp: by passing lock info along to compute chunk/atom +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_chunk.cpp: memory->create(sum,maxchunk,"temp/chunk:sum"); +compute_temp_chunk.cpp: memory->create(sumall,maxchunk,"temp/chunk:sumall"); +compute_temp_chunk.cpp: memory->create(count,maxchunk,"temp/chunk:count"); +compute_temp_chunk.cpp: memory->create(countall,maxchunk,"temp/chunk:countall"); +compute_temp_chunk.cpp: memory->create(array,maxchunk,nvalues,"temp/chunk:array"); +compute_temp_chunk.cpp: memory->create(massproc,maxchunk,"vcm/chunk:massproc"); +compute_temp_chunk.cpp: memory->create(masstotal,maxchunk,"vcm/chunk:masstotal"); +compute_temp_chunk.cpp: memory->create(vcm,maxchunk,3,"vcm/chunk:vcm"); +compute_temp_chunk.cpp: memory->create(vcmall,maxchunk,3,"vcm/chunk:vcmall"); +compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- +compute_temp_chunk.cpp:------------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- +compute_temp_com.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_temp_com.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_temp_com.cpp:------------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_com.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); +compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- +compute_temp_com.cpp:------------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- +compute_temp_com.cpp:------------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- +compute_temp_com.cpp:------------------------------------------------------------------------- */ +compute_temp_com.cpp:/* ---------------------------------------------------------------------- +compute_temp_com.cpp:------------------------------------------------------------------------- */ +compute_temp.cpp:/* ---------------------------------------------------------------------- +compute_temp.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_temp.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_temp.cpp:------------------------------------------------------------------------- */ +compute_temp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp.cpp: if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); +compute_temp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- +compute_temp_deform.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_temp_deform.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_temp_deform.cpp:------------------------------------------------------------------------- */ +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- +compute_temp_deform.cpp:------------------------------------------------------------------------- */ +compute_temp_deform.cpp:enum{NO_REMAP,X_REMAP,V_REMAP}; // same as fix_deform.cpp +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_deform.cpp: if (narg != 3) error->all(FLERR,"Illegal compute temp/deform command"); +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_deform.cpp: // check fix deform remap settings +compute_temp_deform.cpp: error->warning(FLERR,"Using compute temp/deform with inconsistent " +compute_temp_deform.cpp: "Using compute temp/deform with no fix deform defined"); +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_deform.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_deform.cpp: // lamda = 0-1 triclinic lamda coords +compute_temp_deform.cpp: // vstream = streaming velocity = Hrate*lamda + Hratelo +compute_temp_deform.cpp: // vthermal = thermal velocity = v - vstream +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- +compute_temp_deform.cpp:------------------------------------------------------------------------- */ +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- +compute_temp_deform.cpp:------------------------------------------------------------------------- */ +compute_temp_deform.cpp: memory->create(vbiasall,maxbias,3,"temp/deform:vbiasall"); +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- +compute_temp_deform.cpp:------------------------------------------------------------------------- */ +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- +compute_temp_deform.cpp:------------------------------------------------------------------------- */ +compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- +compute_temp_partial.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_temp_partial.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_temp_partial.cpp:------------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_partial.cpp: if (narg != 6) error->all(FLERR,"Illegal compute temp/partial command"); +compute_temp_partial.cpp: error->all(FLERR,"Illegal compute temp/partial command"); +compute_temp_partial.cpp: error->all(FLERR,"Compute temp/partial cannot use vz for 2d systemx"); +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- +compute_temp_partial.cpp: DOF = nper/dim (dim*N - S), where dim = dimensionality = 2 or 3 +compute_temp_partial.cpp:------------------------------------------------------------------------- */ +compute_temp_partial.cpp: // distribute extra dofs evenly across active dimensions +compute_temp_partial.cpp: dof -= (1.0*nper/domain->dimension)*(fix_dof + extra_dof); +compute_temp_partial.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- +compute_temp_partial.cpp:------------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- +compute_temp_partial.cpp:------------------------------------------------------------------------- */ +compute_temp_partial.cpp: memory->create(vbiasall,maxbias,3,"temp/partial:vbiasall"); +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- +compute_temp_partial.cpp:------------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- +compute_temp_partial.cpp:------------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- +compute_temp_partial.cpp:------------------------------------------------------------------------- */ +compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- +compute_temp_profile.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_temp_profile.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_temp_profile.cpp:------------------------------------------------------------------------- */ +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_profile.cpp: if (narg < 7) error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: error->all(FLERR,"Compute temp/profile cannot use vz for 2d systemx"); +compute_temp_profile.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems"); +compute_temp_profile.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems"); +compute_temp_profile.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems"); +compute_temp_profile.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems"); +compute_temp_profile.cpp: } else error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: // optional keywords +compute_temp_profile.cpp: error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: else error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: } else error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: // setup +compute_temp_profile.cpp: if (nbins <= 0) error->all(FLERR,"Illegal compute temp/profile command"); +compute_temp_profile.cpp: memory->create(vbin,nbins,ncount,"temp/profile:vbin"); +compute_temp_profile.cpp: memory->create(binave,nbins,ncount,"temp/profile:binave"); +compute_temp_profile.cpp: memory->create(tbin,nbins,"temp/profile:tbin"); +compute_temp_profile.cpp: memory->create(tbinall,nbins,"temp/profile:tbinall"); +compute_temp_profile.cpp: memory->create(array,nbins,2,"temp/profile:array"); +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_profile.cpp: // ptrs to domain data +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_profile.cpp: // subtract additional d*Nbins DOF, as in Evans and Morriss paper +compute_temp_profile.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_profile.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- +compute_temp_profile.cpp:------------------------------------------------------------------------- */ +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- +compute_temp_profile.cpp:------------------------------------------------------------------------- */ +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- +compute_temp_profile.cpp:------------------------------------------------------------------------- */ +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- +compute_temp_profile.cpp:------------------------------------------------------------------------- */ +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- +compute_temp_profile.cpp:------------------------------------------------------------------------- */ +compute_temp_profile.cpp: // clear bins, including particle mass and count +compute_temp_profile.cpp: // sum each particle's mass-weighted velocity, mass, count to appropriate bin +compute_temp_profile.cpp: // sum bins across processors +compute_temp_profile.cpp: // compute ave COM velocity in each bin, checking for no particles +compute_temp_profile.cpp: binave[i][j] /= binave[i][nc2]; +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- +compute_temp_profile.cpp:------------------------------------------------------------------------- */ +compute_temp_profile.cpp: invdelta[0] = nbinx / prd[0]; +compute_temp_profile.cpp: invdelta[1] = nbiny / prd[1]; +compute_temp_profile.cpp: invdelta[2] = nbinz / prd[2]; +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- +compute_temp_profile.cpp:------------------------------------------------------------------------- */ +compute_temp_profile.cpp: // reallocate bin array if necessary +compute_temp_profile.cpp: memory->create(bin,maxatom,"temp/profile:bin"); +compute_temp_profile.cpp: // assign each atom to a bin, accounting for PBC +compute_temp_profile.cpp: // if triclinic, do this in lamda space +compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- +compute_temp_ramp.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_temp_ramp.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_temp_ramp.cpp:------------------------------------------------------------------------- */ +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_ramp.cpp: // parse optional args +compute_temp_ramp.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/ramp command"); +compute_temp_ramp.cpp: else error->all(FLERR,"Illegal compute temp/ramp command"); +compute_temp_ramp.cpp: } else error->all(FLERR,"Illegal compute temp/ramp command"); +compute_temp_ramp.cpp: // setup scaling +compute_temp_ramp.cpp: // read standard args and apply scaling +compute_temp_ramp.cpp: else error->all(FLERR,"Illegal compute temp/ramp command"); +compute_temp_ramp.cpp: else error->all(FLERR,"Illegal compute temp/ramp command"); +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_ramp.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_ramp.cpp: fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_ramp.cpp: fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- +compute_temp_ramp.cpp:------------------------------------------------------------------------- */ +compute_temp_ramp.cpp: double fraction = (atom->x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- +compute_temp_ramp.cpp:------------------------------------------------------------------------- */ +compute_temp_ramp.cpp: memory->create(vbiasall,maxbias,3,"temp/ramp:vbiasall"); +compute_temp_ramp.cpp: fraction = (atom->x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- +compute_temp_ramp.cpp:------------------------------------------------------------------------- */ +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- +compute_temp_ramp.cpp:------------------------------------------------------------------------- */ +compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_region.cpp:/* ---------------------------------------------------------------------- +compute_temp_region.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_temp_region.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_temp_region.cpp:------------------------------------------------------------------------- */ +compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_region.cpp: if (narg != 4) error->all(FLERR,"Illegal compute temp/region command"); +compute_temp_region.cpp: error->all(FLERR,"Region ID for compute temp/region does not exist"); +compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_region.cpp: // set index and check validity of region +compute_temp_region.cpp: error->all(FLERR,"Region ID for compute temp/region does not exist"); +compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_region.cpp: if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz); +compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_region.cpp:/* ---------------------------------------------------------------------- +compute_temp_region.cpp:------------------------------------------------------------------------- */ +compute_temp_region.cpp:/* ---------------------------------------------------------------------- +compute_temp_region.cpp:------------------------------------------------------------------------- */ +compute_temp_region.cpp: memory->create(vbiasall,maxbias,3,"temp/region:vbiasall"); +compute_temp_region.cpp:/* ---------------------------------------------------------------------- +compute_temp_region.cpp:------------------------------------------------------------------------- */ +compute_temp_region.cpp:/* ---------------------------------------------------------------------- +compute_temp_region.cpp:------------------------------------------------------------------------- */ +compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- +compute_temp_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_temp_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_temp_sphere.cpp:------------------------------------------------------------------------- */ +compute_temp_sphere.cpp:#define INERTIA 0.4 // moment of inertia prefactor for sphere +compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_sphere.cpp: if (narg < 3) error->all(FLERR,"Illegal compute temp/sphere command"); +compute_temp_sphere.cpp: error->all(FLERR,"Illegal compute temp/sphere command"); +compute_temp_sphere.cpp: error->all(FLERR,"Illegal compute temp/sphere command"); +compute_temp_sphere.cpp: else error->all(FLERR,"Illegal compute temp/sphere command"); +compute_temp_sphere.cpp: } else error->all(FLERR,"Illegal compute temp/sphere command"); +compute_temp_sphere.cpp: // when computing only the rotational temperature, +compute_temp_sphere.cpp: // do not remove DOFs for translation as set by default +compute_temp_sphere.cpp: // error checks +compute_temp_sphere.cpp: error->all(FLERR,"Compute temp/sphere requires atom style sphere"); +compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_sphere.cpp: if (strcmp(tbias->style,"temp/region") == 0) tempbias = 2; +compute_temp_sphere.cpp: // init and setup bias compute because +compute_temp_sphere.cpp: // this compute's setup()->dof_compute() may be called first +compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_sphere.cpp: // 6 or 3 dof for extended/point particles for 3d +compute_temp_sphere.cpp: // 3 or 2 dof for extended/point particles for 2d +compute_temp_sphere.cpp: // which dof are included also depends on mode +compute_temp_sphere.cpp: // assume full rotation of extended particles +compute_temp_sphere.cpp: // user should correct this via compute_modify if needed +compute_temp_sphere.cpp: // additional adjustments to dof +compute_temp_sphere.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); +compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_sphere.cpp: // point particles will not contribute rotation due to radius = 0 +compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ +compute_temp_sphere.cpp: // point particles will not contribute rotation due to radius = 0 +compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- +compute_temp_sphere.cpp:------------------------------------------------------------------------- */ +compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- +compute_temp_sphere.cpp:------------------------------------------------------------------------- */ +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- +compute_torque_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_torque_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_torque_chunk.cpp:------------------------------------------------------------------------- */ +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_torque_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute torque/chunk command"); +compute_torque_chunk.cpp: // ID of compute chunk/atom +compute_torque_chunk.cpp: // chunk-based data +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_torque_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " +compute_torque_chunk.cpp: "compute torque/chunk"); +compute_torque_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_torque_chunk.cpp: error->all(FLERR,"Compute torque/chunk does not use chunk/atom compute"); +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_torque_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_torque_chunk.cpp: // extract ichunk index vector from compute +compute_torque_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_torque_chunk.cpp: // zero local per-chunk values +compute_torque_chunk.cpp: // compute COM for each chunk +compute_torque_chunk.cpp: comall[i][0] /= masstotal[i]; +compute_torque_chunk.cpp: comall[i][1] /= masstotal[i]; +compute_torque_chunk.cpp: comall[i][2] /= masstotal[i]; +compute_torque_chunk.cpp: // compute torque on each chunk +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- +compute_torque_chunk.cpp: lock methods: called by fix ave/time +compute_torque_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_torque_chunk.cpp: by passing lock info along to compute chunk/atom +compute_torque_chunk.cpp:------------------------------------------------------------------------- */ +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- +compute_torque_chunk.cpp:------------------------------------------------------------------------- */ +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- +compute_torque_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_torque_chunk.cpp:------------------------------------------------------------------------- */ +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- +compute_torque_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_torque_chunk.cpp:------------------------------------------------------------------------- */ +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- +compute_torque_chunk.cpp:------------------------------------------------------------------------- */ +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- +compute_torque_chunk.cpp:------------------------------------------------------------------------- */ +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- +compute_torque_chunk.cpp:------------------------------------------------------------------------- */ +compute_torque_chunk.cpp: memory->create(massproc,maxchunk,"torque/chunk:massproc"); +compute_torque_chunk.cpp: memory->create(masstotal,maxchunk,"torque/chunk:masstotal"); +compute_torque_chunk.cpp: memory->create(com,maxchunk,3,"torque/chunk:com"); +compute_torque_chunk.cpp: memory->create(comall,maxchunk,3,"torque/chunk:comall"); +compute_torque_chunk.cpp: memory->create(torque,maxchunk,3,"torque/chunk:torque"); +compute_torque_chunk.cpp: memory->create(torqueall,maxchunk,3,"torque/chunk:torqueall"); +compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- +compute_torque_chunk.cpp:------------------------------------------------------------------------- */ +compute_vacf.cpp:/* ---------------------------------------------------------------------- +compute_vacf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_vacf.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_vacf.cpp:------------------------------------------------------------------------- */ +compute_vacf.cpp:/* ---------------------------------------------------------------------- */ +compute_vacf.cpp: // create a new fix STORE style +compute_vacf.cpp: // id = compute-ID + COMPUTE_STORE, fix group = compute group +compute_vacf.cpp: // store current velocities in fix store array +compute_vacf.cpp: // skip if reset from restart file +compute_vacf.cpp: // displacement vector +compute_vacf.cpp:/* ---------------------------------------------------------------------- */ +compute_vacf.cpp: // check nfix in case all fixes have already been deleted +compute_vacf.cpp:/* ---------------------------------------------------------------------- */ +compute_vacf.cpp: // set fix which stores original atom velocities +compute_vacf.cpp: // nvacf = # of atoms in group +compute_vacf.cpp:/* ---------------------------------------------------------------------- */ +compute_vacf.cpp: vector[0] /= nvacf; +compute_vacf.cpp: vector[1] /= nvacf; +compute_vacf.cpp: vector[2] /= nvacf; +compute_vacf.cpp: vector[3] /= nvacf; +compute_vacf.cpp:/* ---------------------------------------------------------------------- +compute_vacf.cpp:------------------------------------------------------------------------- */ +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- +compute_vcm_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +compute_vcm_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_vcm_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute vcm/chunk command"); +compute_vcm_chunk.cpp: // ID of compute chunk/atom +compute_vcm_chunk.cpp: // chunk-based data +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_vcm_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for compute vcm/chunk"); +compute_vcm_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +compute_vcm_chunk.cpp: error->all(FLERR,"Compute vcm/chunk does not use chunk/atom compute"); +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_vcm_chunk.cpp: // one-time calculation of per-chunk mass +compute_vcm_chunk.cpp: // done in setup, so that ComputeChunkAtom::setup() is already called +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- */ +compute_vcm_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +compute_vcm_chunk.cpp: // extract ichunk index vector from compute +compute_vcm_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +compute_vcm_chunk.cpp: // zero local per-chunk values +compute_vcm_chunk.cpp: // compute VCM for each chunk +compute_vcm_chunk.cpp: vcmall[i][0] /= masstotal[i]; +compute_vcm_chunk.cpp: vcmall[i][1] /= masstotal[i]; +compute_vcm_chunk.cpp: vcmall[i][2] /= masstotal[i]; +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- +compute_vcm_chunk.cpp: lock methods: called by fix ave/time +compute_vcm_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch +compute_vcm_chunk.cpp: by passing lock info along to compute chunk/atom +compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- +compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- +compute_vcm_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists +compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- +compute_vcm_chunk.cpp: calculate and return # of chunks = length of vector/array +compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- +compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- +compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- +compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ +compute_vcm_chunk.cpp: memory->create(massproc,maxchunk,"vcm/chunk:massproc"); +compute_vcm_chunk.cpp: memory->create(masstotal,maxchunk,"vcm/chunk:masstotal"); +compute_vcm_chunk.cpp: memory->create(vcm,maxchunk,3,"vcm/chunk:vcm"); +compute_vcm_chunk.cpp: memory->create(vcmall,maxchunk,3,"vcm/chunk:vcmall"); +compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- +compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ +create_atoms.cpp:/* ---------------------------------------------------------------------- +create_atoms.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +create_atoms.cpp: http://lammps.sandia.gov, Sandia National Laboratories +create_atoms.cpp:------------------------------------------------------------------------- */ +create_atoms.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files +create_atoms.cpp:/* ---------------------------------------------------------------------- */ +create_atoms.cpp:/* ---------------------------------------------------------------------- */ +create_atoms.cpp: // parse arguments +create_atoms.cpp: // process optional keywords +create_atoms.cpp: // error checks +create_atoms.cpp: // error check and further setup for mode = MOLECULE +create_atoms.cpp: // create_atoms uses geoemetric center of molecule for insertion +create_atoms.cpp: // molecule random number generator, different for each proc +create_atoms.cpp: // error check and further setup for variable test +create_atoms.cpp: // demand non-none lattice be defined for BOX and REGION +create_atoms.cpp: // else setup scaling for SINGLE and RANDOM +create_atoms.cpp: // could use domain->lattice->lattice2box() to do conversion of +create_atoms.cpp: // lattice to box, but not consistent with other uses of units=lattice +create_atoms.cpp: // triclinic remapping occurs in add_single() +create_atoms.cpp: // set bounds for my proc in sublo[3] & subhi[3] +create_atoms.cpp: // if periodic and style = BOX or REGION, i.e. using lattice: +create_atoms.cpp: // should create exactly 1 atom when 2 images are both "on" the boundary +create_atoms.cpp: // either image may be slightly inside/outside true box due to round-off +create_atoms.cpp: // if I am lo proc, decrement lower bound by EPSILON +create_atoms.cpp: // this will insure lo image is created +create_atoms.cpp: // if I am hi proc, decrement upper bound by 2.0*EPSILON +create_atoms.cpp: // this will insure hi image is not created +create_atoms.cpp: // thus insertion box is EPSILON smaller than true box +create_atoms.cpp: // and is shifted away from true boundary +create_atoms.cpp: // which is where atoms are likely to be generated +create_atoms.cpp: // clear ghost count and any ghost bonus data internal to AtomVec +create_atoms.cpp: // same logic as beginning of Comm::exchange() +create_atoms.cpp: // do it now b/c creating atoms will overwrite ghost atoms +create_atoms.cpp: // add atoms/molecules in one of 3 ways +create_atoms.cpp: // init per-atom fix/compute/variable values for created atoms +create_atoms.cpp: // set new total # of atoms and error check +create_atoms.cpp: // add IDs for newly created atoms +create_atoms.cpp: // check that atom IDs are valid +create_atoms.cpp: // if global map exists, reset it +create_atoms.cpp: // invoke map_init() b/c atom count has grown +create_atoms.cpp: // for MOLECULE mode: +create_atoms.cpp: // molecule can mean just a mol ID or bonds/angles/etc or mol templates +create_atoms.cpp: // set molecule IDs for created atoms if atom->molecule_flag is set +create_atoms.cpp: // reset new molecule bond,angle,etc and special values if defined +create_atoms.cpp: // send atoms to new owning procs via irregular comm +create_atoms.cpp: // since not all atoms I created will be within my sub-domain +create_atoms.cpp: // perform special list build if needed +create_atoms.cpp: // molcreate = # of molecules I created +create_atoms.cpp: int molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms; +create_atoms.cpp: // increment total bonds,angles,etc +create_atoms.cpp: // if atom style template +create_atoms.cpp: // maxmol = max molecule ID across all procs, for previous atoms +create_atoms.cpp: // moloffset = max molecule ID for all molecules owned by previous procs +create_atoms.cpp: // including molecules existing before this creation +create_atoms.cpp: // loop over molecules I created +create_atoms.cpp: // set their molecule ID +create_atoms.cpp: // reset their bond,angle,etc and special values +create_atoms.cpp: // perform irregular comm to migrate atoms to new owning procs +create_atoms.cpp: // clean up +create_atoms.cpp: // print status +create_atoms.cpp: // for MOLECULE mode: +create_atoms.cpp: // create special bond lists for molecular systems, +create_atoms.cpp: // but not for atom style template +create_atoms.cpp: // only if onemol added bonds but not special info +create_atoms.cpp:/* ---------------------------------------------------------------------- +create_atoms.cpp:------------------------------------------------------------------------- */ +create_atoms.cpp: // remap atom if requested +create_atoms.cpp: // if triclinic, convert to lamda coords (0-1) +create_atoms.cpp: // if atom/molecule is in my subbox, create it +create_atoms.cpp:/* ---------------------------------------------------------------------- +create_atoms.cpp:------------------------------------------------------------------------- */ +create_atoms.cpp: // random number generator, same for all procs +create_atoms.cpp: // bounding box for atom creation +create_atoms.cpp: // in real units, even if triclinic +create_atoms.cpp: // only limit bbox by region if its bboxflag is set (interior region) +create_atoms.cpp: // generate random positions for each new atom/molecule within bounding box +create_atoms.cpp: // iterate until atom is within region, variable, and triclinic simulation box +create_atoms.cpp: // if final atom position is in my subbox, create it +create_atoms.cpp: // if triclinic, coord is now in lamda units +create_atoms.cpp: // clean-up +create_atoms.cpp:/* ---------------------------------------------------------------------- +create_atoms.cpp:------------------------------------------------------------------------- */ +create_atoms.cpp: // convert 8 corners of my subdomain from box coords to lattice coords +create_atoms.cpp: // for orthogonal, use corner pts of my subbox +create_atoms.cpp: // for triclinic, use bounding box of my subbox +create_atoms.cpp: // xyz min to max = bounding box around the domain corners in lattice space +create_atoms.cpp: // ilo:ihi,jlo:jhi,klo:khi = loop bounds for lattice overlap of my subbox +create_atoms.cpp: // overlap = any part of a unit cell (face,edge,pt) in common with my subbox +create_atoms.cpp: // in lattice space, subbox is a tilted box +create_atoms.cpp: // but bbox of subbox is aligned with lattice axes +create_atoms.cpp: // so ilo:khi unit cells should completely tile bounding box +create_atoms.cpp: // decrement lo, increment hi to avoid round-off issues in lattice->bbox(), +create_atoms.cpp: // which can lead to missing atoms in rare cases +create_atoms.cpp: // extra decrement of lo if min < 0, since static_cast(-1.5) = -1 +create_atoms.cpp: // iterate on 3d periodic lattice of unit cells using loop bounds +create_atoms.cpp: // iterate on nbasis atoms in each unit cell +create_atoms.cpp: // convert lattice coords to box coords +create_atoms.cpp: // add atom or molecule (on each basis point) if it meets all criteria +create_atoms.cpp: // convert from lattice coords to box coords +create_atoms.cpp: // if a region was specified, test if atom is in it +create_atoms.cpp: // if variable test specified, eval variable +create_atoms.cpp: // test if atom/molecule position is in my subbox +create_atoms.cpp: // add the atom or entire molecule to my list of atoms +create_atoms.cpp:/* ---------------------------------------------------------------------- +create_atoms.cpp:------------------------------------------------------------------------- */ +create_atoms.cpp: // create atoms in molecule with atom ID = 0 and mol ID = 0 +create_atoms.cpp: // reset in caller after all molecules created by all procs +create_atoms.cpp: // pass add_molecule_atom an offset of 0 since don't know +create_atoms.cpp: // max tag of atoms in previous molecules at this point +create_atoms.cpp:/* ---------------------------------------------------------------------- +create_atoms.cpp:------------------------------------------------------------------------- */ +create_bonds.cpp:/* ---------------------------------------------------------------------- +create_bonds.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +create_bonds.cpp: http://lammps.sandia.gov, Sandia National Laboratories +create_bonds.cpp:------------------------------------------------------------------------- */ +create_bonds.cpp:/* ---------------------------------------------------------------------- */ +create_bonds.cpp:/* ---------------------------------------------------------------------- */ +create_bonds.cpp: // parse args +create_bonds.cpp: // store state before bond creation +create_bonds.cpp: // request a full neighbor list for use by this command +create_bonds.cpp: // init entire system since comm->borders and neighbor->build is done +create_bonds.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc +create_bonds.cpp: // error check on cutoff +create_bonds.cpp: // if no pair style, neighbor list will be empty +create_bonds.cpp: // require special_bonds 1-2 weights = 0.0 and KSpace = NULL +create_bonds.cpp: // so that already bonded atom pairs do not appear in neighbor list +create_bonds.cpp: // otherwise with newton_bond = 1, +create_bonds.cpp: // would be hard to check if I-J bond already existed +create_bonds.cpp: // note that with KSpace, pair with weight = 0 could still be in neigh list +create_bonds.cpp: // setup domain, communication and neighboring +create_bonds.cpp: // acquire ghosts and build standard neighbor lists +create_bonds.cpp: // build neighbor list this command needs based on earlier request +create_bonds.cpp: // loop over all neighs of each atom +create_bonds.cpp: // compute distance between two atoms consistently on both procs +create_bonds.cpp: // add bond if group and distance criteria are met +create_bonds.cpp: // check that bond list does not overflow +create_bonds.cpp: // only consider bond creation if I,J distance between 2 cutoffs +create_bonds.cpp: // compute rsq identically on both I,J loop iterations +create_bonds.cpp: // if I,J tags equal, do not bond atom to itself +create_bonds.cpp: // only consider bond creation if igroup and jgroup match I,J atoms +create_bonds.cpp: // create bond, check for overflow +create_bonds.cpp: // on I,J loop iterations, store with 1 or 2 atoms based on newton_bond +create_bonds.cpp: // recount bonds +create_bonds.cpp: if (!force->newton_bond) atom->nbonds /= 2; +create_bonds.cpp: // print new bond count +create_bonds.cpp: // re-trigger special list build +create_box.cpp:/* ---------------------------------------------------------------------- +create_box.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +create_box.cpp: http://lammps.sandia.gov, Sandia National Laboratories +create_box.cpp:------------------------------------------------------------------------- */ +create_box.cpp:/* ---------------------------------------------------------------------- */ +create_box.cpp:/* ---------------------------------------------------------------------- */ +create_box.cpp: // region check +create_box.cpp: // if region not prism: +create_box.cpp: // setup orthogonal domain +create_box.cpp: // set simulation domain from region extent +create_box.cpp: // if region is prism: +create_box.cpp: // seutp triclinic domain +create_box.cpp: // set simulation domain params from prism params +create_box.cpp: // if molecular, zero out topology info +create_box.cpp: // set atom and topology type quantities +create_box.cpp: // process optional args that can overwrite default settings +create_box.cpp: if (strcmp(arg[iarg],"bond/types") == 0) { +create_box.cpp: } else if (strcmp(arg[iarg],"angle/types") == 0) { +create_box.cpp: } else if (strcmp(arg[iarg],"dihedral/types") == 0) { +create_box.cpp: } else if (strcmp(arg[iarg],"improper/types") == 0) { +create_box.cpp: } else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) { +create_box.cpp: } else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) { +create_box.cpp: } else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) { +create_box.cpp: } else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) { +create_box.cpp: } else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) { +create_box.cpp: // problem setup using info from header +create_box.cpp: // deallocate/grow insures any extra settings are used for topology arrays +create_box.cpp: // necessary in case no create_atoms is performed +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +delete_atoms.cpp: http://lammps.sandia.gov, Sandia National Laboratories +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_atoms.cpp:// allocate space for static class variable +delete_atoms.cpp:/* ---------------------------------------------------------------------- */ +delete_atoms.cpp:/* ---------------------------------------------------------------------- */ +delete_atoms.cpp: // store state before delete +delete_atoms.cpp: // flag atoms for deletion +delete_atoms.cpp: // if allflag = 1, just reset atom->nlocal +delete_atoms.cpp: // else delete atoms one by one +delete_atoms.cpp: // optionally delete additional bonds or atoms in molecules +delete_atoms.cpp: // delete local atoms flagged in dlist +delete_atoms.cpp: // reset nlocal +delete_atoms.cpp: // if non-molecular system and compress flag set, +delete_atoms.cpp: // reset atom tags to be contiguous +delete_atoms.cpp: // set all atom IDs to 0, call tag_extend() +delete_atoms.cpp: // reset atom->natoms and also topology counts +delete_atoms.cpp: // reset atom->map if it exists +delete_atoms.cpp: // set nghost to 0 so old ghosts of deleted atoms won't be mapped +delete_atoms.cpp: // print before and after atom and topology counts +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_atoms.cpp: // check for special case of group = all +delete_atoms.cpp: // allocate and initialize deletion list +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_atoms.cpp: // allocate and initialize deletion list +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_atoms.cpp: // read args +delete_atoms.cpp: // request a full neighbor list for use by this command +delete_atoms.cpp: // init entire system since comm->borders and neighbor->build is done +delete_atoms.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc +delete_atoms.cpp: // error check on cutoff +delete_atoms.cpp: // if no pair style, neighbor list will be empty +delete_atoms.cpp: // setup domain, communication and neighboring +delete_atoms.cpp: // acquire ghosts and build standard neighbor lists +delete_atoms.cpp: // build neighbor list this command needs based on earlier request +delete_atoms.cpp: // allocate and initialize deletion list +delete_atoms.cpp: // must be after exchange potentially changes nlocal +delete_atoms.cpp: // double loop over owned atoms and their full neighbor list +delete_atoms.cpp: // at end of loop, there are no more overlaps +delete_atoms.cpp: // only ever delete owned atom I in I loop iteration, never J even if owned +delete_atoms.cpp: // if both weighting factors are 0, skip this pair +delete_atoms.cpp: // could be 0 and still be in neigh list for long-range Coulombics +delete_atoms.cpp: // want consistency with non-charged pairs which wouldn't be in list +delete_atoms.cpp: // only consider deletion if I,J distance < cutoff +delete_atoms.cpp: // compute rsq identically on both I,J loop iterations +delete_atoms.cpp: // ignoring possibility that I,J tags are equal +delete_atoms.cpp: // only consider deletion if I,J are in groups 1,2 respectively +delete_atoms.cpp: // true whether J is owned or ghost atom +delete_atoms.cpp: // J is owned atom: +delete_atoms.cpp: // delete atom I if atom J has not already been deleted +delete_atoms.cpp: // J is ghost atom: +delete_atoms.cpp: // delete atom I if J,I is not a candidate deletion pair +delete_atoms.cpp: // due to being in groups 1,2 respectively +delete_atoms.cpp: // if they are candidate pair, then either: +delete_atoms.cpp: // another proc owns J and could delete J +delete_atoms.cpp: // J is a ghost of another of my owned atoms, and I could delete J +delete_atoms.cpp: // test on tags of I,J insures that only I or J is deleted +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_atoms.cpp: // allocate and initialize deletion list +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_atoms.cpp: // hash = for atom IDs being deleted by one processor +delete_atoms.cpp: // list of these IDs is sent around ring +delete_atoms.cpp: // at each stage of ring pass, hash is re-populated with received IDs +delete_atoms.cpp: // list = set of unique molecule IDs from which I deleted atoms +delete_atoms.cpp: // pass list to all other procs via comm->ring() +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_atoms.cpp: // hash = unique molecule IDs from which I deleted atoms +delete_atoms.cpp: // list = set of unique molecule IDs from which I deleted atoms +delete_atoms.cpp: // pass list to all other procs via comm->ring() +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_atoms.cpp: if (!force->newton_bond) atom->nbonds /= 2; +delete_atoms.cpp: if (!force->newton_bond) atom->nangles /= 3; +delete_atoms.cpp: if (!force->newton_bond) atom->ndihedrals /= 4; +delete_atoms.cpp: if (!force->newton_bond) atom->nimpropers /= 4; +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_atoms.cpp: // cbuf = list of N deleted atom IDs from other proc, put them in hash +delete_atoms.cpp: // loop over my atoms and their bond topology lists +delete_atoms.cpp: // if any atom in an interaction matches atom ID in hash, delete interaction +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_atoms.cpp: // cbuf = list of N molecule IDs from other proc, put them in hash +delete_atoms.cpp: // loop over my atoms, if matches molecule ID in hash, delete that atom +delete_atoms.cpp:/* ---------------------------------------------------------------------- +delete_atoms.cpp:------------------------------------------------------------------------- */ +delete_bonds.cpp:/* ---------------------------------------------------------------------- +delete_bonds.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +delete_bonds.cpp: http://lammps.sandia.gov, Sandia National Laboratories +delete_bonds.cpp:------------------------------------------------------------------------- */ +delete_bonds.cpp:/* ---------------------------------------------------------------------- */ +delete_bonds.cpp:/* ---------------------------------------------------------------------- */ +delete_bonds.cpp: // init entire system since comm->borders is done +delete_bonds.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc +delete_bonds.cpp: // identify group +delete_bonds.cpp: // set style and which = type value +delete_bonds.cpp: // setup list of types (atom,bond,etc) to consider +delete_bonds.cpp: // use force->bounds(FLERR,) to allow setting of range of types +delete_bonds.cpp: // range can be 0 to ntypes inclusive +delete_bonds.cpp: // grab optional keywords +delete_bonds.cpp: // border swap to insure type and mask is current for off-proc atoms +delete_bonds.cpp: // enforce PBC before in case atoms are outside box +delete_bonds.cpp: // set topology interactions either off or on +delete_bonds.cpp: // criteria for an interaction to potentially be changed (set flag = 1) +delete_bonds.cpp: // all atoms or any atom in interaction must be in group, based on any_flag +delete_bonds.cpp: // for style = MULTI, all bond/angle/dihedral/improper, no other criteria +delete_bonds.cpp: // for style = ATOM, same as MULTI, plus at least one atom is specified type +delete_bonds.cpp: // for style = BOND/ANGLE/DIHEDRAL/IMPROPER, interaction is specified type +delete_bonds.cpp: // for style = STATS only compute stats, flag is always 0 +delete_bonds.cpp: // if flag = 1 +delete_bonds.cpp: // set interaction type negative if undo_flag = 0 +delete_bonds.cpp: // set interaction type positive if undo_flag = 1 +delete_bonds.cpp: // induce turn off of angles, dihedral, impropers due to turned off bonds +delete_bonds.cpp: // induce turn off of dihedrals due to turned off angles +delete_bonds.cpp: // all atoms or any atom in interaction must be in group, based on any_flag +delete_bonds.cpp: // circulate list of turned off bonds around ring of procs +delete_bonds.cpp: // circulate list of turned off angles around ring of procs +delete_bonds.cpp: // remove interactions if requested +delete_bonds.cpp: // all atoms or any atom in interaction must be in group, based on any_flag +delete_bonds.cpp: // if interactions were removed, recompute global counts +delete_bonds.cpp: if (force->newton_bond == 0) atom->nbonds /= 2; +delete_bonds.cpp: if (force->newton_bond == 0) atom->nangles /= 3; +delete_bonds.cpp: if (force->newton_bond == 0) atom->ndihedrals /= 4; +delete_bonds.cpp: if (force->newton_bond == 0) atom->nimpropers /= 4; +delete_bonds.cpp: // compute and print stats +delete_bonds.cpp: bond_on /= 2; +delete_bonds.cpp: bond_off /= 2; +delete_bonds.cpp: angle_on /= 3; +delete_bonds.cpp: angle_off /= 3; +delete_bonds.cpp: dihedral_on /= 4; +delete_bonds.cpp: dihedral_off /= 4; +delete_bonds.cpp: improper_on /= 4; +delete_bonds.cpp: improper_off /= 4; +delete_bonds.cpp: // re-compute special list if requested +dihedral.cpp:/* ---------------------------------------------------------------------- +dihedral.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dihedral.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dihedral.cpp:------------------------------------------------------------------------- */ +dihedral.cpp:/* ---------------------------------------------------------------------- +dihedral.cpp:------------------------------------------------------------------------- */ +dihedral.cpp:/* ---------------------------------------------------------------------- */ +dihedral.cpp:/* ---------------------------------------------------------------------- +dihedral.cpp:------------------------------------------------------------------------- */ +dihedral.cpp:/* ---------------------------------------------------------------------- +dihedral.cpp:------------------------------------------------------------------------- */ +dihedral.cpp: eflag_atom = eflag / 2; +dihedral.cpp: vflag_atom = vflag / 4; +dihedral.cpp: // reallocate per-atom arrays if necessary +dihedral.cpp: // zero accumulators +dihedral.cpp:/* ---------------------------------------------------------------------- +dihedral.cpp:------------------------------------------------------------------------- */ +dihedral.cpp:/* ---------------------------------------------------------------------- */ +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- +dihedral_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dihedral_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dihedral_hybrid.cpp:------------------------------------------------------------------------- */ +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- */ +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- */ +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- */ +dihedral_hybrid.cpp: // save ptrs to original dihedrallist +dihedral_hybrid.cpp: // if this is re-neighbor step, create sub-style dihedrallists +dihedral_hybrid.cpp: // ndihedrallist[] = length of each sub-style list +dihedral_hybrid.cpp: // realloc sub-style dihedrallist if necessary +dihedral_hybrid.cpp: // load sub-style dihedrallist with 5 values from original dihedrallist +dihedral_hybrid.cpp: // call each sub-style's compute function +dihedral_hybrid.cpp: // set neighbor->dihedrallist to sub-style dihedrallist before call +dihedral_hybrid.cpp: // accumulate sub-style global/peratom energy/virial in hybrid +dihedral_hybrid.cpp: // restore ptrs to original dihedrallist +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- */ +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- +dihedral_hybrid.cpp:------------------------------------------------------------------------- */ +dihedral_hybrid.cpp: // delete old lists, since cannot just change settings +dihedral_hybrid.cpp: // count sub-styles by skipping numeric args +dihedral_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric word +dihedral_hybrid.cpp: // need a better way to skip these exceptions +dihedral_hybrid.cpp: // allocate list of sub-styles +dihedral_hybrid.cpp: // allocate each sub-style and call its settings() with subset of args +dihedral_hybrid.cpp: // allocate uses suffix, but don't store suffix version in keywords, +dihedral_hybrid.cpp: // else syntax in coeff() will not match +dihedral_hybrid.cpp: // define subset of args for a sub-style by skipping numeric args +dihedral_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric +dihedral_hybrid.cpp: // need a better way to skip these exceptions +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- +dihedral_hybrid.cpp:---------------------------------------------------------------------- */ +dihedral_hybrid.cpp: // 2nd arg = dihedral sub-style name +dihedral_hybrid.cpp: // allow for "none" or "skip" as valid sub-style name +dihedral_hybrid.cpp: // move 1st arg to 2nd arg +dihedral_hybrid.cpp: // just copy ptrs, since arg[] points into original input line +dihedral_hybrid.cpp: // invoke sub-style coeff() starting with 1st arg +dihedral_hybrid.cpp: // set setflag and which type maps to which sub-style +dihedral_hybrid.cpp: // if sub-style is skip: auxiliary class2 setting in data file so ignore +dihedral_hybrid.cpp: // if sub-style is none and not skip: set hybrid setflag, wipe out map +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- */ +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- +dihedral_hybrid.cpp:------------------------------------------------------------------------- */ +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- +dihedral_hybrid.cpp:------------------------------------------------------------------------- */ +dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- +dihedral_hybrid.cpp:------------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- +dihedral_zero.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dihedral_zero.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dihedral_zero.cpp:------------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- +dihedral_zero.cpp:------------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- +dihedral_zero.cpp:------------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- +dihedral_zero.cpp:------------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- +dihedral_zero.cpp:------------------------------------------------------------------------- */ +dihedral_zero.cpp:/* ---------------------------------------------------------------------- +dihedral_zero.cpp:------------------------------------------------------------------------- */ +displace_atoms.cpp:/* ---------------------------------------------------------------------- +displace_atoms.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +displace_atoms.cpp: http://lammps.sandia.gov, Sandia National Laboratories +displace_atoms.cpp:------------------------------------------------------------------------- */ +displace_atoms.cpp:/* ---------------------------------------------------------------------- */ +displace_atoms.cpp:/* ---------------------------------------------------------------------- */ +displace_atoms.cpp:/* ---------------------------------------------------------------------- */ +displace_atoms.cpp: // group and style +displace_atoms.cpp: // set option defaults +displace_atoms.cpp: // read options from end of input line +displace_atoms.cpp: // setup scaling +displace_atoms.cpp: // move atoms by 3-vector or specified variable(s) +displace_atoms.cpp: // move atoms in ramped fashion +displace_atoms.cpp: fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); +displace_atoms.cpp: // move atoms randomly +displace_atoms.cpp: // makes atom result independent of what proc owns it via random->reset() +displace_atoms.cpp: // rotate atoms by right-hand rule by theta around R +displace_atoms.cpp: // P = point = vector = point of rotation +displace_atoms.cpp: // R = vector = axis of rotation +displace_atoms.cpp: // R0 = runit = unit vector for R +displace_atoms.cpp: // D = X - P = vector from P to X +displace_atoms.cpp: // C = (D dot R0) R0 = projection of atom coord onto R line +displace_atoms.cpp: // A = D - C = vector from R line to X +displace_atoms.cpp: // B = R0 cross A = vector perp to A in plane of rotation +displace_atoms.cpp: // A,B define plane of circular rotation around R line +displace_atoms.cpp: // X = P + C + A cos(theta) + B sin(theta) +displace_atoms.cpp: runit[0] = axis[0]/len; +displace_atoms.cpp: runit[1] = axis[1]/len; +displace_atoms.cpp: runit[2] = axis[2]/len; +displace_atoms.cpp: double angle = MY_PI*theta/180.0; +displace_atoms.cpp: // flags for additional orientation info stored by some atom styles +displace_atoms.cpp: // AtomVec pointers to retrieve per-atom storage of extra quantities +displace_atoms.cpp: // theta for lines +displace_atoms.cpp: // quats for ellipsoids, tris, and bodies +displace_atoms.cpp: // move atoms back inside simulation box and to new processors +displace_atoms.cpp: // use remap() instead of pbc() in case atoms moved a long distance +displace_atoms.cpp: // use irregular() in case atoms moved a long distance +displace_atoms.cpp: // check if any atoms were lost +displace_atoms.cpp:/* ---------------------------------------------------------------------- +displace_atoms.cpp:------------------------------------------------------------------------- */ +displace_atoms.cpp:/* ---------------------------------------------------------------------- +displace_atoms.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +domain.cpp: http://lammps.sandia.gov, Sandia National Laboratories +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:enum{NO_REMAP,X_REMAP,V_REMAP}; // same as fix_deform.cpp +domain.cpp:enum{IGNORE,WARN,ERROR}; // same as thermo.cpp +domain.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- */ +domain.cpp: // set box_change flags if box size/shape/sub-domains ever change +domain.cpp: // due to shrink-wrapping or fixes that change box size/shape/sub-domains +domain.cpp: // check for fix deform +domain.cpp: // region inits +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: assumes boxlo/hi and triclinic tilts are already set +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp: // error checks for orthogonal and triclinic domains +domain.cpp: // error check or warning on triclinic tilt factors +domain.cpp: if ((fabs(xy/(boxhi[0]-boxlo[0])) > 0.5 && xperiodic) || +domain.cpp: (fabs(xz/(boxhi[0]-boxlo[0])) > 0.5 && xperiodic) || +domain.cpp: (fabs(yz/(boxhi[1]-boxlo[1])) > 0.5 && yperiodic)) { +domain.cpp: // set small based on box size and SMALL +domain.cpp: // this works for any unit system +domain.cpp: // if expandflag, adjust box lo/hi for shrink-wrapped dims +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: assumes boxlo/hi and triclinic tilts are already set +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp: h_inv[0] = 1.0/h[0]; +domain.cpp: h_inv[1] = 1.0/h[1]; +domain.cpp: h_inv[2] = 1.0/h[2]; +domain.cpp: h_inv[3] = -h[3] / (h[1]*h[2]); +domain.cpp: h_inv[4] = (h[3]*h[5] - h[1]*h[4]) / (h[0]*h[1]*h[2]); +domain.cpp: h_inv[5] = -h[5] / (h[0]*h[1]); +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: if shrink-wrapped, determine atom extent and reset boxlo/hi +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp: // perform shrink-wrapping +domain.cpp: // compute extent of atoms on this proc +domain.cpp: // for triclinic, this is done in lamda space +domain.cpp: // compute extent across all procs +domain.cpp: // flip sign of MIN to do it in one Allreduce MAX +domain.cpp: // for triclinic, convert back to box coords before changing box +domain.cpp: // in shrink-wrapped dims, set box by atom extent +domain.cpp: // if minimum set, enforce min box size settings +domain.cpp: // for triclinic, convert lamda extent to box coords, then set box lo/hi +domain.cpp: // decided NOT to do the next comment - don't want to sneakily change tilt +domain.cpp: // for triclinic, adjust tilt factors if 2nd dim is shrink-wrapped, +domain.cpp: // so that displacement in 1st dim stays the same +domain.cpp: //xy *= (boxhi[1]-boxlo[1]) / yprd; +domain.cpp: //xz *= (boxhi[2]-boxlo[2]) / xprd; +domain.cpp: //yz *= (boxhi[2]-boxlo[2]) / yprd; +domain.cpp: // reset box whether shrink-wrapping or not +domain.cpp: // if shrink-wrapped & kspace is defined (i.e. using MSM), call setup() +domain.cpp: // also call init() (to test for compatibility) ? +domain.cpp: //force->kspace->init(); +domain.cpp: // if shrink-wrapped & triclinic, re-convert to lamda coords for new box +domain.cpp: // re-invoke pbc() b/c x2lamda result can be outside [0,1] due to roundoff +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: increment/decrement in wrap-around fashion +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp: // verify owned atoms have valid numerical coords +domain.cpp: // may not if computed pairwise force between 2 atoms at same location +domain.cpp: coord = &x[0][0]; // note: x is always initialized to at least one element. +domain.cpp: // setup for PBC checks +domain.cpp: // apply PBC to each owned atom +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp: // only need to check if system is molecular and some dimension is periodic +domain.cpp: // if running verlet/split, don't check on KSpace partition since +domain.cpp: // it has no ghost atoms and thus bond partners won't exist +domain.cpp: if (strncmp(update->integrate_style,"verlet/split",12) == 0 && +domain.cpp: // communicate unwrapped position of owned atoms to ghost atoms +domain.cpp: // compute unwrapped extent of each bond +domain.cpp: // flag if any bond component is longer than 1/2 of periodic box length +domain.cpp: // flag if any bond component is longer than non-periodic box length +domain.cpp: // which means image flags in that dimension were different +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp: // only need to check if system is molecular and some dimension is periodic +domain.cpp: // if running verlet/split, don't check on KSpace partition since +domain.cpp: // it has no ghost atoms and thus bond partners won't exist +domain.cpp: if (strncmp(update->integrate_style,"verlet/split",12) == 0 && +domain.cpp: // maxbondall = longest current bond length +domain.cpp: // if periodic box dim is tiny (less than 2 * bond-length), +domain.cpp: // minimum_image() itself may compute bad bond lengths +domain.cpp: // in this case, image_check() should warn, +domain.cpp: // assuming 2 atoms have consistent image flags +domain.cpp: // maxdelta = furthest apart 2 atoms in a bonded interaction can be +domain.cpp: // include BONDSTRETCH factor to account for dynamics +domain.cpp: // warn if maxdelta > than half any periodic box length +domain.cpp: // since atoms in the interaction could rotate into that dimension +domain.cpp: "Bond/angle/dihedral extent > half of periodic box length"); +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: use 1/2 of box size as test +domain.cpp: for triclinic, also add/subtract tilt factors in other dims as needed +domain.cpp: b/c while could iterate forever +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: use 1/2 of box size as test +domain.cpp: for triclinic, also add/subtract tilt factors in other dims as needed +domain.cpp: b/c while could iterate forever +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: use 1/2 of box size as test +domain.cpp: for triclinic, also add/subtract tilt factors in other dims as needed +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: for triclinic, add/subtract tilt factors in other dims as needed +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: increment/decrement in wrap-around fashion +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp: // iterative form +domain.cpp: // if (xperiodic) { +domain.cpp: // while (coordnew[0]-coordold[0] > half[0]) coordnew[0] -= period[0]; +domain.cpp: // while (coordold[0]-coordnew[0] > half[0]) coordnew[0] += period[0]; +domain.cpp: // } +domain.cpp: n = static_cast ((coordnew[0]-coordold[0])/period[0]); +domain.cpp: n = static_cast ((coordold[0]-coordnew[0])/period[0]); +domain.cpp: n = static_cast ((coordnew[1]-coordold[1])/period[1]); +domain.cpp: n = static_cast ((coordold[1]-coordnew[1])/period[1]); +domain.cpp: n = static_cast ((coordnew[2]-coordold[2])/period[2]); +domain.cpp: n = static_cast ((coordold[2]-coordnew[2])/period[2]); +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: C' = C + pB + nA (C shifted by B and/or A) +domain.cpp: so that x_unwrap for each atom is same before/after +domain.cpp: this is b/c the xy flip dramatically changes which tiled image of +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp: // box and subbox bounds for orthogonal vs triclinic +domain.cpp: // check if atom did not return 1 only b/c it was +domain.cpp: // outside a shrink-wrapped boundary +domain.cpp: // newcoord = coords pushed back to be on shrink-wrapped boundary +domain.cpp: // newcoord is a copy, so caller's x[] is not affected +domain.cpp: // re-test for newcoord inside my sub-domain +domain.cpp: // use <= test for upper-boundary since may have just put atom at boxhi +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp: // extend Region list if necessary +domain.cpp: // create the Region +domain.cpp: sprintf(estyle,"%s/%s",arg[1],lmp->suffix); +domain.cpp: sprintf(estyle,"%s/%s",arg[1],lmp->suffix2); +domain.cpp: // initialize any region variables via init() +domain.cpp: // in case region is used between runs, e.g. to print a variable +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: convert 8 lamda corner pts of lo/hi box to box coords +domain.cpp: return bboxlo/hi = bounding box around 8 corner pts in box coords +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp:------------------------------------------------------------------------- */ +domain.cpp:/* ---------------------------------------------------------------------- +domain.cpp: compute 8 corner pts of any triclinic box with lo/hi in lamda coords +domain.cpp:------------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- +dump_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dump_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dump_atom.cpp:------------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp: // format = copy of default or user-specified line format +dump_atom.cpp: // default depends on image flags +dump_atom.cpp: // setup boundary string +dump_atom.cpp: // setup column string +dump_atom.cpp: // setup function ptrs +dump_atom.cpp: // open single file, one time only +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp: double invxprd = 1.0/domain->xprd; +dump_atom.cpp: double invyprd = 1.0/domain->yprd; +dump_atom.cpp: double invzprd = 1.0/domain->zprd; +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp: double invxprd = 1.0/domain->xprd; +dump_atom.cpp: double invyprd = 1.0/domain->yprd; +dump_atom.cpp: double invzprd = 1.0/domain->zprd; +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- +dump_atom.cpp:------------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_atom.cpp:/* ---------------------------------------------------------------------- */ +dump_cfg.cpp:/* ---------------------------------------------------------------------- +dump_cfg.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dump_cfg.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dump_cfg.cpp:------------------------------------------------------------------------- */ +dump_cfg.cpp:/* ---------------------------------------------------------------------- +dump_cfg.cpp:------------------------------------------------------------------------- */ +dump_cfg.cpp:enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCustom +dump_cfg.cpp:/* ---------------------------------------------------------------------- */ +dump_cfg.cpp: // use earg instead of original arg since it includes expanded wildcards +dump_cfg.cpp: // earg was created by parent DumpCustom +dump_cfg.cpp: // setup auxiliary property name strings +dump_cfg.cpp: // convert 'X_ID[m]' (X=c,f,v) to 'X_ID_m' +dump_cfg.cpp:/* ---------------------------------------------------------------------- */ +dump_cfg.cpp:/* ---------------------------------------------------------------------- */ +dump_cfg.cpp: // setup function ptrs +dump_cfg.cpp:/* ---------------------------------------------------------------------- */ +dump_cfg.cpp: // set scale factor used by AtomEye for CFG viz +dump_cfg.cpp: // default = 1.0 +dump_cfg.cpp: // for peridynamics, set to pre-computed PD scale factor +dump_cfg.cpp: // so PD particles mimic C atoms +dump_cfg.cpp: // for unwrapped coords, set to UNWRAPEXPAND (10.0) +dump_cfg.cpp: // so molecules are not split across periodic box boundaries +dump_cfg.cpp:/* ---------------------------------------------------------------------- +dump_cfg.cpp:------------------------------------------------------------------------- */ +dump_cfg.cpp: unwrap_coord = (mybuf[m] - 0.5)/UNWRAPEXPAND + 0.5; +dump_cfg.cpp:/* ---------------------------------------------------------------------- */ +dump_cfg.cpp:/* ---------------------------------------------------------------------- */ +dump_cfg.cpp:/* ---------------------------------------------------------------------- */ +dump_cfg.cpp: unwrap_coord = (mybuf[m] - 0.5)/UNWRAPEXPAND + 0.5; +dump.cpp:/* ---------------------------------------------------------------------- +dump.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dump.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dump.cpp:------------------------------------------------------------------------- */ +dump.cpp:// allocate space for static class variable +dump.cpp:/* ---------------------------------------------------------------------- */ +dump.cpp: // parse filename for special syntax +dump.cpp: // if contains '%', write one file per proc and replace % with proc-ID +dump.cpp: // if contains '*', write one file per timestep and replace * with timestep +dump.cpp: // check file suffixes +dump.cpp: // if ends in .bin = binary file +dump.cpp: // else if ends in .gz = gzipped text file +dump.cpp: // else ASCII text file +dump.cpp:/* ---------------------------------------------------------------------- */ +dump.cpp: // format_column_user is deallocated by child classes that use it +dump.cpp: // XTC style sets fp to NULL since it closes file in its destructor +dump.cpp:/* ---------------------------------------------------------------------- */ +dump.cpp: // set reorderflag = 1 if can simply reorder local atoms rather than sort +dump.cpp: // criteria: sorting by ID, atom IDs are consecutive from 1 to Natoms +dump.cpp: // min/max IDs of group match size of group +dump.cpp: // compute ntotal_reorder, nme_reorder, idlo/idhi to test against later +dump.cpp: idlo = static_cast (range*me/nprocs + minall); +dump.cpp: tagint idhi = static_cast (range*(me+1)/nprocs + minall); +dump.cpp: tagint lom1 = static_cast ((idlo-1-minall)/range * nprocs); +dump.cpp: tagint lo = static_cast ((idlo-minall)/range * nprocs); +dump.cpp: tagint him1 = static_cast ((idhi-1-minall)/range * nprocs); +dump.cpp: tagint hi = static_cast ((idhi-minall)/range * nprocs); +dump.cpp: // preallocation for PBC copies if requested +dump.cpp:/* ---------------------------------------------------------------------- */ +dump.cpp:/* ---------------------------------------------------------------------- */ +dump.cpp: // if file per timestep, open new file +dump.cpp: // simulation box bounds +dump.cpp: // nme = # of dump lines this proc contributes to dump +dump.cpp: // ntotal = total # of dump lines in snapshot +dump.cpp: // nmax = max # of dump lines on any proc +dump.cpp: // write timestep header +dump.cpp: // for multiproc, +dump.cpp: // nheader = # of lines in this file via Allreduce on clustercomm +dump.cpp: // insure buf is sized for packing and communicating +dump.cpp: // use nmax to insure filewriter proc can receive info from others +dump.cpp: // limit nmax*size_one to int since used as arg in MPI calls +dump.cpp: // insure ids buffer is sized for sorting +dump.cpp: // apply PBC on copy of x,v,image if requested +dump.cpp: // pack my data into buf +dump.cpp: // if sorting on IDs also request ID list from pack() +dump.cpp: // sort buf as needed +dump.cpp: // if buffering, convert doubles into strings +dump.cpp: // insure sbuf is sized for communicating +dump.cpp: // cannot buffer if output is to binary file +dump.cpp: // filewriter = 1 = this proc writes to file +dump.cpp: // ping each proc in my cluster, receive its data, write data to file +dump.cpp: // else wait for ping from fileproc, send my data to fileproc +dump.cpp: // comm and output buf of doubles +dump.cpp: nlines /= size_one; +dump.cpp: // comm and output sbuf = one big string of formatted values per proc +dump.cpp: // restore original x,v,image unaltered by PBC +dump.cpp: // if file per timestep, close file if I am filewriter +dump.cpp:/* ---------------------------------------------------------------------- +dump.cpp:------------------------------------------------------------------------- */ +dump.cpp: // single file, already opened, so just return +dump.cpp: // if one file per timestep, replace '*' with current timestep +dump.cpp: // each proc with filewriter = 1 opens a file +dump.cpp: // delete string with timestep replaced +dump.cpp:/* ---------------------------------------------------------------------- +dump.cpp:------------------------------------------------------------------------- */ +dump.cpp: // if single proc, swap ptrs to buf,ids <-> bufsort,idsort +dump.cpp: // if multiple procs, exchange datums between procs via irregular +dump.cpp: // grow proclist if necessary +dump.cpp: // proclist[i] = which proc Ith datum will be sent to +dump.cpp: // use 0.5 instead of EPSILON since atom IDs are integers +dump.cpp: // if use EPSILON, it can be lost if 64-bit maxall-minall is too big +dump.cpp: // then iproc == nprocs for largest ID, causing irregular to crash +dump.cpp: iproc = static_cast ((ids[i]-minall)/range * nprocs); +dump.cpp: // proc assignment is inverted if sortorder = DESCEND +dump.cpp: iproc = static_cast ((value-minall)/range * nprocs); +dump.cpp: // create comm plan, grow recv bufs if necessary, +dump.cpp: // exchange datums, destroy plan +dump.cpp: // if sorting on atom IDs, exchange IDs also +dump.cpp: // if reorder flag is set & total/per-proc counts match pre-computed values, +dump.cpp: // then create index directly from idsort +dump.cpp: // else quicksort of index using IDs or buf column as comparator +dump.cpp: // reset buf size and maxbuf to largest of any post-sort nme values +dump.cpp: // this insures proc 0 can receive everyone's info +dump.cpp: // copy data from bufsort to buf using index +dump.cpp:/* ---------------------------------------------------------------------- +dump.cpp:------------------------------------------------------------------------- */ +dump.cpp:/* ---------------------------------------------------------------------- +dump.cpp:------------------------------------------------------------------------- */ +dump.cpp:/* ---------------------------------------------------------------------- +dump.cpp:------------------------------------------------------------------------- */ +dump.cpp:/* ---------------------------------------------------------------------- +dump.cpp:------------------------------------------------------------------------- */ +dump.cpp: multiproc = nprocs/nper; +dump.cpp: fileproc = me/nper * nper; +dump.cpp: int icluster = fileproc/nper; +dump.cpp: // pass format none to child classes which may use it +dump.cpp: // not an error if they don't +dump.cpp: } else { // pass other format options to child classes +dump.cpp: int icluster = static_cast ((bigint) me * nfile/nprocs); +dump.cpp: fileproc = static_cast ((bigint) icluster * nprocs/nfile); +dump.cpp: int fcluster = static_cast ((bigint) fileproc * nfile/nprocs); +dump.cpp: static_cast ((bigint) (icluster+1) * nprocs/nfile); +dump.cpp: fcluster = static_cast ((bigint) fileprocnext * nfile/nprocs); +dump.cpp:/* ---------------------------------------------------------------------- +dump.cpp:------------------------------------------------------------------------- */ +dump.cpp:/* ---------------------------------------------------------------------- +dump.cpp:------------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- +dump_custom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dump_custom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dump_custom.cpp:------------------------------------------------------------------------- */ +dump_custom.cpp:// customize by adding keyword +dump_custom.cpp:// also customize compute_atom_property.cpp +dump_custom.cpp:enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCFG +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: // expand args if any have wildcard character "*" +dump_custom.cpp: // ok to include trailing optional args, +dump_custom.cpp: // so long as they do not have "*" between square brackets +dump_custom.cpp: // nfield may be shrunk below if extra optional args exist +dump_custom.cpp: // allocate field vectors +dump_custom.cpp: // computes, fixes, variables which the dump accesses +dump_custom.cpp: // process attributes +dump_custom.cpp: // ioptional = start of additional optional args in expanded args +dump_custom.cpp: // noptional = # of optional args +dump_custom.cpp: // reset nfield to subtract off optional args +dump_custom.cpp: // reset ioptional to what it would be in original arg list +dump_custom.cpp: // only dump image and dump movie styles process optional args, +dump_custom.cpp: // they do not use expanded earg list +dump_custom.cpp: // atom selection arrays +dump_custom.cpp: // default element name for all types = C +dump_custom.cpp: // setup format strings +dump_custom.cpp: // setup column string +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: // if wildcard expansion occurred, free earg memory from expand_args() +dump_custom.cpp: // could not do in constructor, b/c some derived classes process earg +dump_custom.cpp: // check nfix in case all fixes have already been deleted +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: // format = copy of default or user-specified line format +dump_custom.cpp: // tokenize the format string and add space at end of each format element +dump_custom.cpp: // if user-specified int/float format exists, use it instead +dump_custom.cpp: // if user-specified column format exists, use it instead +dump_custom.cpp: // lo priority = line, medium priority = int/float, hi priority = column +dump_custom.cpp: // setup boundary string +dump_custom.cpp: // setup function ptrs +dump_custom.cpp: // find current ptr for each compute,fix,variable +dump_custom.cpp: // check that fix frequency is acceptable +dump_custom.cpp: // set index and check validity of region +dump_custom.cpp: // open single file, one time only +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: // grow choose and variable vbuf arrays if needed +dump_custom.cpp: // invoke Computes for per-atom quantities +dump_custom.cpp: // only if within a run or minimize +dump_custom.cpp: // else require that computes are current +dump_custom.cpp: // this prevents a compute from being invoked by the WriteDump class +dump_custom.cpp: // evaluate atom-style Variables for per-atom quantities +dump_custom.cpp: // choose all local atoms for output +dump_custom.cpp: // un-choose if not in group +dump_custom.cpp: // un-choose if not in region +dump_custom.cpp: // un-choose if any threshold criterion isn't met +dump_custom.cpp: // customize by adding to if statement +dump_custom.cpp: double invxprd = 1.0/domain->xprd; +dump_custom.cpp: double invyprd = 1.0/domain->yprd; +dump_custom.cpp: double invzprd = 1.0/domain->zprd; +dump_custom.cpp: double invxprd = 1.0/domain->xprd; +dump_custom.cpp: double invyprd = 1.0/domain->yprd; +dump_custom.cpp: double invzprd = 1.0/domain->zprd; +dump_custom.cpp: } else if (thresh_array[ithresh] == MUMAG) {//Magnetic properties +dump_custom.cpp: // unselect atoms that don't meet threshold criterion +dump_custom.cpp: // compare to single value or values stored in threshfix +dump_custom.cpp: // copy ptr attribute into thresh_fix if this is first comparison +dump_custom.cpp: // update values stored in threshfix +dump_custom.cpp: // compress choose flags into clist +dump_custom.cpp: // nchoose = # of selected atoms +dump_custom.cpp: // clist[i] = local index of each selected atom +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- +dump_custom.cpp:------------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: // customize by adding to if statement +dump_custom.cpp: } else if (strcmp(arg[iarg],"mumag") == 0) {//Magnetic properties +dump_custom.cpp: // compute value = c_ID +dump_custom.cpp: // if no trailing [], then arg is set to 0, else arg is int between [] +dump_custom.cpp: // fix value = f_ID +dump_custom.cpp: // if no trailing [], then arg is set to 0, else arg is between [] +dump_custom.cpp: // variable value = v_name +dump_custom.cpp: // custom per-atom floating point value = d_ID +dump_custom.cpp: // custom per-atom integer value = i_ID +dump_custom.cpp:/* ---------------------------------------------------------------------- +dump_custom.cpp:------------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- +dump_custom.cpp:------------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- +dump_custom.cpp:------------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- +dump_custom.cpp:------------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: // just clear format_column_user allocated by this dump child class +dump_custom.cpp: // replace "d" in format_int_user with bigint format specifier +dump_custom.cpp: // use of &str[1] removes leading '%' from BIGINT_FORMAT string +dump_custom.cpp: // grow threshold arrays +dump_custom.cpp: // set attribute type of threshold +dump_custom.cpp: // customize by adding to if statement +dump_custom.cpp: //Magnetic quantities +dump_custom.cpp: // compute value = c_ID +dump_custom.cpp: // if no trailing [], then arg is set to 0, else arg is between [] +dump_custom.cpp: // must grow field2index and argindex arrays, since access is beyond nfield +dump_custom.cpp: // fix value = f_ID +dump_custom.cpp: // if no trailing [], then arg is set to 0, else arg is between [] +dump_custom.cpp: // must grow field2index and argindex arrays, since access is beyond nfield +dump_custom.cpp: // variable value = v_ID +dump_custom.cpp: // must grow field2index and argindex arrays, since access is beyond nfield +dump_custom.cpp: // custom per atom floating point value = d_ID +dump_custom.cpp: // must grow field2index and argindex arrays, since access is beyond nfield +dump_custom.cpp: // custom per atom integer value = i_ID +dump_custom.cpp: // must grow field2index and argindex arrays, since access is beyond nfield +dump_custom.cpp: // set operation type of threshold +dump_custom.cpp: // set threshold value as number or special LAST keyword +dump_custom.cpp: // create FixStore to hold LAST values, should work with restart +dump_custom.cpp: // id = dump-ID + nthreshlast + DUMP_STORE, fix group = dump group +dump_custom.cpp:/* ---------------------------------------------------------------------- +dump_custom.cpp:------------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- +dump_custom.cpp:------------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: if (flag_custom[index] == 0) { // integer +dump_custom.cpp: } else if (flag_custom[index] == 1) { // double +dump_custom.cpp:/* ---------------------------------------------------------------------- +dump_custom.cpp:------------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: double invxprd = 1.0/domain->xprd; +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: double invyprd = 1.0/domain->yprd; +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: double invzprd = 1.0/domain->zprd; +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: double invxprd = 1.0/domain->xprd; +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: double invyprd = 1.0/domain->yprd; +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp: double invzprd = 1.0/domain->zprd; +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp://Magnetic quantities +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_custom.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp:/* ---------------------------------------------------------------------- +dump_dcd.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dump_dcd.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dump_dcd.cpp:------------------------------------------------------------------------- */ +dump_dcd.cpp:/* ---------------------------------------------------------------------- +dump_dcd.cpp:------------------------------------------------------------------------- */ +dump_dcd.cpp:// necessary to set SEEK params b/c MPI-2 messes with these settings +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp: // allocate global array for atom coords +dump_dcd.cpp: if (n > static_cast(MAXSMALLINT/3/sizeof(float))) +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp: // check that dump frequency has not changed and is not a variable +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp: // first time, write header for entire file +dump_dcd.cpp: // dim[] = size and angle cosines of orthogonal or triclinic box +dump_dcd.cpp: // dim[0] = a = length of unit cell vector along x-axis +dump_dcd.cpp: // dim[1] = gamma = cosine of angle between a and b +dump_dcd.cpp: // dim[2] = b = length of unit cell vector in xy-plane +dump_dcd.cpp: // dim[3] = beta = cosine of angle between a and c +dump_dcd.cpp: // dim[4] = alpha = cosine of angle between b and c +dump_dcd.cpp: // dim[5] = c = length of final unit cell vector +dump_dcd.cpp: // 48 = 6 doubles +dump_dcd.cpp: dim[4] = (h[5]*h[4] + h[1]*h[3]) / blen/clen; // alpha +dump_dcd.cpp: dim[3] = (h[0]*h[4]) / alen/clen; // beta +dump_dcd.cpp: dim[1] = (h[0]*h[5]) / alen/blen; // gamma +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp: // copy buf atom coords into 3 global arrays +dump_dcd.cpp: // if last chunk of atoms in this snapshot, write global arrays to file +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp:/* ---------------------------------------------------------------------- +dump_dcd.cpp:------------------------------------------------------------------------- */ +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp: // write coords +dump_dcd.cpp: // update NFILE and NSTEP fields in DCD header +dump_dcd.cpp:/* ---------------------------------------------------------------------- */ +dump_dcd.cpp: fwrite_int32(fp,0); // NFILE = # of snapshots in file +dump_dcd.cpp: fwrite_int32(fp,ntimestep); // START = timestep of first snapshot +dump_dcd.cpp: fwrite_int32(fp,nevery_save); // SKIP = interval between snapshots +dump_dcd.cpp: fwrite_int32(fp,ntimestep); // NSTEP = timestep of last snapshot +dump_dcd.cpp: fwrite_int32(fp,0); // NAMD writes NSTEP or ISTART +dump_dcd.cpp: fwrite_int32(fp,24); // pretend to be Charmm version 24 +dump_dcd.cpp: fwrite_int32(fp,natoms); // number of atoms in each snapshot +dump_image.cpp:/* ---------------------------------------------------------------------- +dump_image.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dump_image.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dump_image.cpp:------------------------------------------------------------------------- */ +dump_image.cpp:enum{SPHERE,LINE,TRI}; // also in some Body and Fix child classes +dump_image.cpp:/* ---------------------------------------------------------------------- */ +dump_image.cpp: // force binary flag on to avoid corrupted output on Windows +dump_image.cpp: // set filetype based on filename suffix +dump_image.cpp: // atom color,diameter settings +dump_image.cpp: // create Image class with single colormap for atoms +dump_image.cpp: // change defaults for 2d +dump_image.cpp: // set defaults for optional args +dump_image.cpp: // parse optional args +dump_image.cpp: theta *= MY_PI/180.0; +dump_image.cpp: phi *= MY_PI/180.0; +dump_image.cpp: // error checks and setup for lineflag, triflag, bodyflag, fixflag +dump_image.cpp: // allocate image buffer now that image size is known +dump_image.cpp: // communication neede for bonds colored by atoms +dump_image.cpp: // additional defaults for dump_modify options +dump_image.cpp: // viewflag = DYNAMIC if any view parameter is dynamic +dump_image.cpp: // local data +dump_image.cpp:/* ---------------------------------------------------------------------- */ +dump_image.cpp:/* ---------------------------------------------------------------------- */ +dump_image.cpp: // check variables +dump_image.cpp: // set up type -> element mapping +dump_image.cpp:/* ---------------------------------------------------------------------- */ +dump_image.cpp: // open new file +dump_image.cpp: // reset box center and view parameters if dynamic +dump_image.cpp: // nme = # of atoms this proc will contribute to dump +dump_image.cpp: // pack buf with color & diameter +dump_image.cpp: // set minmax color range if using dynamic atom color map +dump_image.cpp: if (flag) error->all(FLERR,"Invalid color map min/max values"); +dump_image.cpp: // create image on each proc, then merge them +dump_image.cpp: // write image file +dump_image.cpp:/* ---------------------------------------------------------------------- +dump_image.cpp:------------------------------------------------------------------------- */ +dump_image.cpp:/* ---------------------------------------------------------------------- +dump_image.cpp:------------------------------------------------------------------------- */ +dump_image.cpp:/* ---------------------------------------------------------------------- +dump_image.cpp:------------------------------------------------------------------------- */ +dump_image.cpp: // view direction theta and phi +dump_image.cpp: theta *= MY_PI/180.0; +dump_image.cpp: phi *= MY_PI/180.0; +dump_image.cpp: // up vector +dump_image.cpp: // zoom and perspective +dump_image.cpp: // remainder of view setup is internal to Image class +dump_image.cpp:/* ---------------------------------------------------------------------- +dump_image.cpp:------------------------------------------------------------------------- */ +dump_image.cpp: // render my atoms +dump_image.cpp: // do not draw if line,tri,body keywords enabled and atom is one of those +dump_image.cpp: // render atoms that are lines +dump_image.cpp: // render atoms that are triangles +dump_image.cpp: // tstyle = 1 for tri only, 2 for edges only, 3 for both +dump_image.cpp: // render atoms that are bodies +dump_image.cpp: // render bonds for my atoms +dump_image.cpp: // both atoms in bond must be selected for bond to be rendered +dump_image.cpp: // if newton_bond is off, only render bond once +dump_image.cpp: // render bond in 2 pieces if crosses periodic boundary +dump_image.cpp: // if bond is deleted (type = 0), do not render +dump_image.cpp: // if bond is turned off (type < 0), still render +dump_image.cpp: // communicate choose flag for ghost atoms to know if they are selected +dump_image.cpp: // if bcolor/bdiam = ATOM, setup bufcopy to comm atom color/diam attributes +dump_image.cpp: // draw cylinder in 2 pieces if bcolor = ATOM +dump_image.cpp: // or bond crosses periodic boundary +dump_image.cpp: // render objects provided by a fix +dump_image.cpp: // no fix draws spheres yet +dump_image.cpp: // render outline of my sub-box, orthogonal or triclinic +dump_image.cpp: // render outline of simulation box, orthogonal or triclinic +dump_image.cpp: // render XYZ axes in red/green/blue +dump_image.cpp: // offset by 10% of box size and scale by axeslen +dump_image.cpp:/* ---------------------------------------------------------------------- */ +dump_image.cpp:/* ---------------------------------------------------------------------- */ +dump_image.cpp:/* ---------------------------------------------------------------------- */ +dump_image.cpp: // ptrs = list of ncount colornames separated by '/' +dump_image.cpp: while ((nextptr = strchr(ptr,'/'))) { +dump_image.cpp: ptrs[ncount++] = strtok(arg[2],"/"); +dump_image.cpp: while ((ptrs[ncount++] = strtok(NULL,"/"))); +dump_image.cpp: // assign each of ncount colors in round-robin fashion to types +dump_image.cpp: // ptrs = list of ncount colornames separated by '/' +dump_image.cpp: while ((nextptr = strchr(ptr,'/'))) { +dump_image.cpp: ptrs[ncount++] = strtok(arg[2],"/"); +dump_image.cpp: while ((ptrs[ncount++] = strtok(NULL,"/"))); +dump_image.cpp: // assign each of ncount colors in round-robin fashion to types +dump_local.cpp:/* ---------------------------------------------------------------------- +dump_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dump_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dump_local.cpp:------------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp: // expand args if any have wildcard character "*" +dump_local.cpp: // allocate field vectors +dump_local.cpp: // computes & fixes which the dump accesses +dump_local.cpp: // process attributes +dump_local.cpp: // setup format strings +dump_local.cpp: // setup column string +dump_local.cpp: // setup default label string +dump_local.cpp: // if wildcard expansion occurred, free earg memory from exapnd_args() +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp: // format = copy of default or user-specified line format +dump_local.cpp: // tokenize the format string and add space at end of each format element +dump_local.cpp: // if user-specified int/float format exists, use it instead +dump_local.cpp: // if user-specified column format exists, use it instead +dump_local.cpp: // lo priority = line, medium priority = int/float, hi priority = column +dump_local.cpp: // setup boundary string +dump_local.cpp: // setup function ptrs +dump_local.cpp: // find current ptr for each compute,fix,variable +dump_local.cpp: // check that fix frequency is acceptable +dump_local.cpp: // open single file, one time only +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp: // invoke Computes for local quantities +dump_local.cpp: // only if within a run or minimize +dump_local.cpp: // else require that computes are current +dump_local.cpp: // this prevents a compute from being invoked by the WriteDump class +dump_local.cpp: // nmine = # of local values I contribute +dump_local.cpp: // must be consistent for all input fields +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- +dump_local.cpp:------------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp: // customize by adding to if statement +dump_local.cpp: // compute value = c_ID +dump_local.cpp: // if no trailing [], then arg is set to 0, else arg is int between [] +dump_local.cpp: // fix value = f_ID +dump_local.cpp: // if no trailing [], then arg is set to 0, else arg is between [] +dump_local.cpp:/* ---------------------------------------------------------------------- +dump_local.cpp:------------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- +dump_local.cpp:------------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- +dump_local.cpp:------------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- +dump_local.cpp:------------------------------------------------------------------------- */ +dump_local.cpp:/* ---------------------------------------------------------------------- */ +dump_movie.cpp:/* ---------------------------------------------------------------------- +dump_movie.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dump_movie.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dump_movie.cpp:------------------------------------------------------------------------- */ +dump_movie.cpp:/* ---------------------------------------------------------------------- +dump_movie.cpp:------------------------------------------------------------------------- */ +dump_movie.cpp:/* ---------------------------------------------------------------------- */ +dump_movie.cpp:/* ---------------------------------------------------------------------- */ +dump_movie.cpp:/* ---------------------------------------------------------------------- */ +dump_movie.cpp: // initialize image style circumventing multifile check +dump_movie.cpp:/* ---------------------------------------------------------------------- */ +dump_xyz.cpp:/* ---------------------------------------------------------------------- +dump_xyz.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +dump_xyz.cpp: http://lammps.sandia.gov, Sandia National Laboratories +dump_xyz.cpp:------------------------------------------------------------------------- */ +dump_xyz.cpp:/* ---------------------------------------------------------------------- */ +dump_xyz.cpp:/* ---------------------------------------------------------------------- */ +dump_xyz.cpp:/* ---------------------------------------------------------------------- */ +dump_xyz.cpp: // format = copy of default or user-specified line format +dump_xyz.cpp: // initialize typenames array to be backward compatible by default +dump_xyz.cpp: // a 32-bit int can be maximally 10 digits plus sign +dump_xyz.cpp: // setup function ptr +dump_xyz.cpp: // open single file, one time only +dump_xyz.cpp:/* ---------------------------------------------------------------------- */ +dump_xyz.cpp:/* ---------------------------------------------------------------------- */ +dump_xyz.cpp:/* ---------------------------------------------------------------------- */ +dump_xyz.cpp:/* ---------------------------------------------------------------------- +dump_xyz.cpp:------------------------------------------------------------------------- */ +dump_xyz.cpp:/* ---------------------------------------------------------------------- */ +dump_xyz.cpp:/* ---------------------------------------------------------------------- */ +dump_xyz.cpp:/* ---------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +error.cpp: http://lammps.sandia.gov, Sandia National Laboratories +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +error.cpp:/* ---------------------------------------------------------------------- +error.cpp:------------------------------------------------------------------------- */ +finish.cpp:/* ---------------------------------------------------------------------- +finish.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +finish.cpp: http://lammps.sandia.gov, Sandia National Laboratories +finish.cpp:------------------------------------------------------------------------- */ +finish.cpp:// local function prototypes, code at end of file +finish.cpp:/* ---------------------------------------------------------------------- */ +finish.cpp:/* ---------------------------------------------------------------------- */ +finish.cpp: // recompute natoms in case atoms have been lost +finish.cpp: // choose flavors of statistical output +finish.cpp: // flag determines caller +finish.cpp: // flag = 0 = just loop summary +finish.cpp: // flag = 1 = dynamics or minimization +finish.cpp: // flag = 2 = PRD +finish.cpp: // flag = 3 = TAD +finish.cpp: // flag = 4 = HYPER +finish.cpp: // turn off neighflag for Kspace partition of verlet/split integrator +finish.cpp: strncmp(update->integrate_style,"verlet/split",12) == 0 && +finish.cpp: // loop stats +finish.cpp: // overall loop time +finish.cpp: time_loop = tmp/nprocs; +finish.cpp: cpu_loop = tmp/nprocs; +finish.cpp: if (time_loop > 0.0) cpu_loop = cpu_loop/time_loop*100.0; +finish.cpp: // Gromacs/NAMD-style performance metric for suitable unit settings +finish.cpp: double t_step = ((double) time_loop) / ((double) update->nsteps); +finish.cpp: double step_t = 1.0/t_step; +finish.cpp: double tau_day = 24.0*3600.0 / t_step * update->dt / one_fs; +finish.cpp: const char perf[] = "Performance: %.3f tau/day, %.3f timesteps/s\n"; +finish.cpp: double hrs_ns = t_step / update->dt * 1000000.0 * one_fs / 3600.0; +finish.cpp: double ns_day = 24.0*3600.0 / t_step * update->dt / one_fs/1000000.0; +finish.cpp: "Performance: %.3f ns/day, %.3f hours/ns, %.3f timesteps/s\n"; +finish.cpp: // CPU use on MPI tasks and OpenMP threads +finish.cpp: // avoid division by zero for very short runs +finish.cpp: // get "Other" wall time for later use +finish.cpp: // minimization stats +finish.cpp: // PRD stats +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: if (me == 0) { // XXXX: replica comm, replica output +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: // TAD stats +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: // HYPER stats +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time = tmp/nprocs; +finish.cpp: time,time/time_loop*100.0); +finish.cpp: time,time/time_loop*100.0); +finish.cpp: // further timing breakdowns +finish.cpp: time = tmp/nprocs; +finish.cpp: if (screen) fprintf(screen,fmt,time,time/time_loop*100.0); +finish.cpp: if (logfile) fprintf(logfile,fmt,time,time/time_loop*100.0); +finish.cpp: "\nThread timing breakdown (MPI rank %d):\nTotal threaded time %.4g / %.1f%%\n"; +finish.cpp: // print thread breakdown only with full timer detail +finish.cpp: thr_total /= (double) nthreads; +finish.cpp: fprintf(screen,thr_hdr_fmt,me,thr_total,thr_total/time_loop*100.0); +finish.cpp: fprintf(logfile,thr_hdr_fmt,me,thr_total,thr_total/time_loop*100.0); +finish.cpp: "since GPU/CPU overlap is enabled\n" +finish.cpp: // FFT timing statistics +finish.cpp: // time3d,time1d = total time during run for 3d and 1d FFTs +finish.cpp: // loop on timing() until nsample FFTs require at least 1.0 CPU sec +finish.cpp: // time_kspace may be 0.0 if another partition is doing Kspace +finish.cpp: time3d = nsteps * time3d / nsample; +finish.cpp: time3d = tmp/nprocs; +finish.cpp: time1d = nsteps * time1d / nsample; +finish.cpp: time1d = tmp/nprocs; +finish.cpp: time_kspace = tmp/nprocs; +finish.cpp: if (time_kspace) fraction = time3d/time_kspace*100.0; +finish.cpp: flop3 = nfft*nflops/1.0e9/(time3d/nsteps); +finish.cpp: flop1 = nfft*nflops/1.0e9/(time1d/nsteps); +finish.cpp: // find a non-skip neighbor list containing half pairwise interactions +finish.cpp: // count neighbors in that list for stats purposes +finish.cpp: // allow it to be Kokkos neigh list as well +finish.cpp: // find a non-skip neighbor list containing full pairwise interactions +finish.cpp: // count neighbors in that list for stats purposes +finish.cpp: // allow it to be Kokkos neigh list as well +finish.cpp: fprintf(screen,"Ave neighs/atom = %g\n",nall/atom->natoms); +finish.cpp: fprintf(screen,"Ave special neighs/atom = %g\n", +finish.cpp: nspec_all/atom->natoms); +finish.cpp: fprintf(logfile,"Ave neighs/atom = %g\n",nall/atom->natoms); +finish.cpp: fprintf(logfile,"Ave special neighs/atom = %g\n", +finish.cpp: nspec_all/atom->natoms); +finish.cpp:/* ---------------------------------------------------------------------- */ +finish.cpp: ave = tmp/ntotal; +finish.cpp: else m = static_cast ((data[i]-min)/del * nhisto); +finish.cpp:/* ---------------------------------------------------------------------- */ +finish.cpp: if (time/time_loop < 0.001) // insufficient timer resolution! +finish.cpp: time_cpu = time_cpu / time; +finish.cpp: time = tmp/nprocs; +finish.cpp: time_sq = tmp/nprocs; +finish.cpp: time_cpu = tmp/nprocs*100.0; +finish.cpp: // % variance from the average as measure of load imbalance +finish.cpp: if ((time > 0.001) && ((time_sq/time - time) > 1.0e-10)) +finish.cpp: time_sq = sqrt(time_sq/time - time)*100.0; +finish.cpp: tmp = time/time_loop*100.0; +finish.cpp: time_loop = 100.0/time_loop; +finish.cpp:/* ---------------------------------------------------------------------- */ +finish.cpp: time_avg /= nthreads; +finish.cpp: time_std /= nthreads; +finish.cpp: time_total /= nthreads; +finish.cpp: if ((time_avg > 0.001) && ((time_std/time_avg -time_avg) > 1.0e-10)) +finish.cpp: time_std = sqrt(time_std/time_avg - time_avg)*100.0; +finish.cpp: time_avg/time_total*100.0); +finish.cpp: time_avg/time_total*100.0); +fix_adapt.cpp:/* ---------------------------------------------------------------------- +fix_adapt.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_adapt.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_adapt.cpp:------------------------------------------------------------------------- */ +fix_adapt.cpp:/* ---------------------------------------------------------------------- */ +fix_adapt.cpp: // count # of adaptations +fix_adapt.cpp: // parse keywords +fix_adapt.cpp: // optional keywords +fix_adapt.cpp: // allocate pair style arrays +fix_adapt.cpp: // allocate bond style arrays: +fix_adapt.cpp:/* ---------------------------------------------------------------------- */ +fix_adapt.cpp: // check nfix in case all fixes have already been deleted +fix_adapt.cpp:/* ---------------------------------------------------------------------- */ +fix_adapt.cpp:/* ---------------------------------------------------------------------- +fix_adapt.cpp:------------------------------------------------------------------------- */ +fix_adapt.cpp: // new id = fix-ID + FIX_STORE_ATTRIBUTE +fix_adapt.cpp: // new fix group = group for this fix +fix_adapt.cpp:/* ---------------------------------------------------------------------- */ +fix_adapt.cpp: // allow a dynamic group only if ATOM attribute not used +fix_adapt.cpp: // setup and error checks +fix_adapt.cpp: // if ad->pstyle has trailing sub-style annotation ":N", +fix_adapt.cpp: // strip it for pstyle arg to pair_match() and set nsub = N +fix_adapt.cpp: // this should work for appended suffixes as well +fix_adapt.cpp: strcat(psuffix,"/"); +fix_adapt.cpp: // for pair styles only parameters that are 2-d arrays in atom types or +fix_adapt.cpp: // scalars are supported +fix_adapt.cpp: // if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style +fix_adapt.cpp: strcmp(force->pair_style,"hybrid/overlay") == 0) { +fix_adapt.cpp: strcat(bsuffix,"/"); +fix_adapt.cpp: // for bond styles, use a vector +fix_adapt.cpp: // make copy of original pair/bond array values +fix_adapt.cpp: // fixes that store initial per-atom values +fix_adapt.cpp:/* ---------------------------------------------------------------------- */ +fix_adapt.cpp:/* ---------------------------------------------------------------------- */ +fix_adapt.cpp:/* ---------------------------------------------------------------------- */ +fix_adapt.cpp:/* ---------------------------------------------------------------------- */ +fix_adapt.cpp:/* ---------------------------------------------------------------------- */ +fix_adapt.cpp:/* ---------------------------------------------------------------------- +fix_adapt.cpp:------------------------------------------------------------------------- */ +fix_adapt.cpp: // variable evaluation may invoke computes so wrap with clear/add +fix_adapt.cpp: // set global scalar or type pair array values +fix_adapt.cpp: // set bond type array values: +fix_adapt.cpp: // set kspace scale factor +fix_adapt.cpp: // set per atom values, also make changes for ghost atoms +fix_adapt.cpp: // reset radius from diameter +fix_adapt.cpp: // also scale rmass to new value +fix_adapt.cpp: density = rmass[i] / (4.0*MY_PI/3.0 * +fix_adapt.cpp: rmass[i] = 4.0*MY_PI/3.0 * +fix_adapt.cpp: // re-initialize pair styles if any PAIR settings were changed +fix_adapt.cpp: // ditto for bond styles if any BOND setitings were changes +fix_adapt.cpp: // this resets other coeffs that may depend on changed values, +fix_adapt.cpp: // and also offset and tail corrections +fix_adapt.cpp: // reset KSpace charges if charges have changed +fix_adapt.cpp:/* ---------------------------------------------------------------------- +fix_adapt.cpp:------------------------------------------------------------------------- */ +fix_adapt.cpp: density = rmass[i] / (4.0*MY_PI/3.0 * +fix_adapt.cpp: rmass[i] = 4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i] * density; +fix_adapt.cpp:/* ---------------------------------------------------------------------- +fix_adapt.cpp:------------------------------------------------------------------------- */ +fix_addforce.cpp:/* ---------------------------------------------------------------------- +fix_addforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_addforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_addforce.cpp:------------------------------------------------------------------------- */ +fix_addforce.cpp:/* ---------------------------------------------------------------------- */ +fix_addforce.cpp: // optional args +fix_addforce.cpp:/* ---------------------------------------------------------------------- */ +fix_addforce.cpp:/* ---------------------------------------------------------------------- */ +fix_addforce.cpp:/* ---------------------------------------------------------------------- */ +fix_addforce.cpp: // check variables +fix_addforce.cpp: // set index and check validity of region +fix_addforce.cpp:/* ---------------------------------------------------------------------- */ +fix_addforce.cpp:/* ---------------------------------------------------------------------- */ +fix_addforce.cpp:/* ---------------------------------------------------------------------- */ +fix_addforce.cpp: // update region if necessary +fix_addforce.cpp: // reallocate sforce array if necessary +fix_addforce.cpp: // foriginal[0] = "potential energy" for added force +fix_addforce.cpp: // foriginal[123] = force on atoms before extra force added +fix_addforce.cpp: // constant force +fix_addforce.cpp: // potential energy = - x dot f in unwrapped coords +fix_addforce.cpp: // variable force, wrap with clear/add +fix_addforce.cpp: // potential energy = evar if defined, else 0.0 +fix_addforce.cpp: // wrap with clear/add +fix_addforce.cpp:/* ---------------------------------------------------------------------- */ +fix_addforce.cpp:/* ---------------------------------------------------------------------- */ +fix_addforce.cpp:/* ---------------------------------------------------------------------- +fix_addforce.cpp:------------------------------------------------------------------------- */ +fix_addforce.cpp: // only sum across procs one time +fix_addforce.cpp:/* ---------------------------------------------------------------------- +fix_addforce.cpp:------------------------------------------------------------------------- */ +fix_addforce.cpp: // only sum across procs one time +fix_addforce.cpp:/* ---------------------------------------------------------------------- +fix_addforce.cpp:------------------------------------------------------------------------- */ +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- +fix_ave_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_ave_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_ave_atom.cpp:------------------------------------------------------------------------- */ +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_atom.cpp: if (narg < 7) error->all(FLERR,"Illegal fix ave/atom command"); +fix_ave_atom.cpp: // expand args if any have wildcard character "*" +fix_ave_atom.cpp: // this can reset nvalues +fix_ave_atom.cpp: // parse values +fix_ave_atom.cpp: error->all(FLERR,"Illegal fix ave/atom command"); +fix_ave_atom.cpp: } else error->all(FLERR,"Illegal fix ave/atom command"); +fix_ave_atom.cpp: // if wildcard expansion occurred, free earg memory from exapnd_args() +fix_ave_atom.cpp: // setup and error check +fix_ave_atom.cpp: // for fix inputs, check that fix frequency is acceptable +fix_ave_atom.cpp: error->all(FLERR,"Illegal fix ave/atom command"); +fix_ave_atom.cpp: error->all(FLERR,"Illegal fix ave/atom command"); +fix_ave_atom.cpp: error->all(FLERR,"Compute ID for fix ave/atom does not exist"); +fix_ave_atom.cpp: "Fix ave/atom compute does not calculate per-atom values"); +fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom compute does not " +fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom compute does not " +fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom compute array is accessed out-of-range"); +fix_ave_atom.cpp: error->all(FLERR,"Fix ID for fix ave/atom does not exist"); +fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom fix does not calculate per-atom values"); +fix_ave_atom.cpp: "Fix ave/atom fix does not calculate a per-atom vector"); +fix_ave_atom.cpp: "Fix ave/atom fix does not calculate a per-atom array"); +fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom fix array is accessed out-of-range"); +fix_ave_atom.cpp: "Fix for fix ave/atom not computed at compatible time"); +fix_ave_atom.cpp: error->all(FLERR,"Variable name for fix ave/atom does not exist"); +fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom variable is not atom-style variable"); +fix_ave_atom.cpp: // this fix produces either a per-atom vector or array +fix_ave_atom.cpp: // perform initial allocation of atom-based array +fix_ave_atom.cpp: // register with Atom class +fix_ave_atom.cpp: // zero the array since dump may access it on timestep 0 +fix_ave_atom.cpp: // zero the array since a variable may access it before first run +fix_ave_atom.cpp: // nvalid = next step on which end_of_step does something +fix_ave_atom.cpp: // add nvalid to all computes that store invocation times +fix_ave_atom.cpp: // since don't know a priori which are invoked by this fix +fix_ave_atom.cpp: // once in end_of_step() can set timestep for ones actually invoked +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_atom.cpp: // unregister callback to this fix from Atom class +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_atom.cpp: // set indices and check validity of all computes,fixes,variables +fix_ave_atom.cpp: error->all(FLERR,"Compute ID for fix ave/atom does not exist"); +fix_ave_atom.cpp: error->all(FLERR,"Fix ID for fix ave/atom does not exist"); +fix_ave_atom.cpp: error->all(FLERR,"Variable name for fix ave/atom does not exist"); +fix_ave_atom.cpp: // need to reset nvalid if nvalid < ntimestep b/c minimize was performed +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- +fix_ave_atom.cpp:------------------------------------------------------------------------- */ +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_atom.cpp: // skip if not step which requires doing something +fix_ave_atom.cpp: // error check if timestep was reset in an invalid manner +fix_ave_atom.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/atom"); +fix_ave_atom.cpp: // zero if first step +fix_ave_atom.cpp: // accumulate results of attributes,computes,fixes,variables to local copy +fix_ave_atom.cpp: // compute/fix/variable may invoke computes so wrap with clear/add +fix_ave_atom.cpp: // invoke compute if not previously invoked +fix_ave_atom.cpp: // access fix fields, guaranteed to be ready +fix_ave_atom.cpp: // evaluate atom-style variable +fix_ave_atom.cpp: // final argument = 1 sums result to array +fix_ave_atom.cpp: // done if irepeat < nrepeat +fix_ave_atom.cpp: // else reset irepeat and nvalid +fix_ave_atom.cpp: // average the final result for the Nfreq timestep +fix_ave_atom.cpp: array[i][m] /= repeat; +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- +fix_ave_atom.cpp:------------------------------------------------------------------------- */ +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- +fix_ave_atom.cpp:------------------------------------------------------------------------- */ +fix_ave_atom.cpp: memory->grow(array,nmax,nvalues,"fix_ave/atom:array"); +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- +fix_ave_atom.cpp:------------------------------------------------------------------------- */ +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- +fix_ave_atom.cpp:------------------------------------------------------------------------- */ +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- +fix_ave_atom.cpp:------------------------------------------------------------------------- */ +fix_ave_atom.cpp:/* ---------------------------------------------------------------------- +fix_ave_atom.cpp:------------------------------------------------------------------------- */ +fix_ave_atom.cpp: bigint nvalid = (update->ntimestep/peratom_freq)*peratom_freq + peratom_freq; +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- +fix_ave_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_ave_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_ave_chunk.cpp:------------------------------------------------------------------------- */ +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_chunk.cpp: if (narg < 7) error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: // expand args if any have wildcard character "*" +fix_ave_chunk.cpp: // parse values until one isn't recognized +fix_ave_chunk.cpp: } else if (strcmp(arg[iarg],"density/number") == 0) { +fix_ave_chunk.cpp: } else if (strcmp(arg[iarg],"density/mass") == 0) { +fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: if (nvalues == 0) error->all(FLERR,"No values in fix ave/chunk command"); +fix_ave_chunk.cpp: // optional args +fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: } else error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: else error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: sprintf(str,"Cannot open fix ave/chunk file %s",arg[iarg+1]); +fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: } else error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: // setup and error check +fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); +fix_ave_chunk.cpp: error->all(FLERR,"Compute ID for fix ave/chunk does not exist"); +fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk compute does not " +fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk compute does not " +fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk compute does not " +fix_ave_chunk.cpp: "Fix ave/chunk compute vector is accessed out-of-range"); +fix_ave_chunk.cpp: error->all(FLERR,"Fix ID for fix ave/chunk does not exist"); +fix_ave_chunk.cpp: "Fix ave/chunk fix does not calculate per-atom values"); +fix_ave_chunk.cpp: "Fix ave/chunk fix does not calculate a per-atom vector"); +fix_ave_chunk.cpp: "Fix ave/chunk fix does not calculate a per-atom array"); +fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk fix vector is accessed out-of-range"); +fix_ave_chunk.cpp: error->all(FLERR,"Variable name for fix ave/chunk does not exist"); +fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk variable is not atom-style variable"); +fix_ave_chunk.cpp: // increment lock counter in compute chunk/atom +fix_ave_chunk.cpp: // only if nrepeat > 1 or ave = RUNNING/WINDOW, +fix_ave_chunk.cpp: // so that locking spans multiple timesteps +fix_ave_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk"); +fix_ave_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute"); +fix_ave_chunk.cpp: // print file comment lines +fix_ave_chunk.cpp: // if wildcard expansion occurred, free earg memory from expand_args() +fix_ave_chunk.cpp: // wait to do this until after file comment lines are printed +fix_ave_chunk.cpp: // this fix produces a global array +fix_ave_chunk.cpp: // size_array_rows is variable and set by allocate() +fix_ave_chunk.cpp: // initializations +fix_ave_chunk.cpp: // nvalid = next step on which end_of_step does something +fix_ave_chunk.cpp: // add nvalid to all computes that store invocation times +fix_ave_chunk.cpp: // since don't know a priori which are invoked by this fix +fix_ave_chunk.cpp: // once in end_of_step() can set timestep for ones actually invoked +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_chunk.cpp: // decrement lock counter in compute chunk/atom, it if still exists +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_chunk.cpp: // set indices and check validity of all computes,fixes,variables +fix_ave_chunk.cpp: // check that fix frequency is acceptable +fix_ave_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk"); +fix_ave_chunk.cpp: error->all(FLERR,"Compute ID for fix ave/chunk does not exist"); +fix_ave_chunk.cpp: error->all(FLERR,"Fix ID for fix ave/chunk does not exist"); +fix_ave_chunk.cpp: "Fix for fix ave/chunk not computed at compatible time"); +fix_ave_chunk.cpp: error->all(FLERR,"Variable name for fix ave/chunk does not exist"); +fix_ave_chunk.cpp: // need to reset nvalid if nvalid < ntimestep b/c minimize was performed +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- +fix_ave_chunk.cpp: do not call setup_chunks(), even though fix ave/spatial called setup_bins() +fix_ave_chunk.cpp: b/c could cause nchunk to change if Nfreq epoch crosses 2 runs +fix_ave_chunk.cpp:------------------------------------------------------------------------- */ +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_chunk.cpp: // skip if not step which requires doing something +fix_ave_chunk.cpp: // error check if timestep was reset in an invalid manner +fix_ave_chunk.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/chunk"); +fix_ave_chunk.cpp: // first sample within single Nfreq epoch +fix_ave_chunk.cpp: // zero out arrays that accumulate over many samples, but not across epochs +fix_ave_chunk.cpp: // invoke setup_chunks() to determine current nchunk +fix_ave_chunk.cpp: // re-allocate per-chunk arrays if needed +fix_ave_chunk.cpp: // invoke lock() in two cases: +fix_ave_chunk.cpp: // if nrepeat > 1: so nchunk cannot change until Nfreq epoch is over, +fix_ave_chunk.cpp: // will be unlocked on last repeat of this Nfreq +fix_ave_chunk.cpp: // if ave = RUNNING/WINDOW and not yet locked: +fix_ave_chunk.cpp: // set forever, will be unlocked in fix destructor +fix_ave_chunk.cpp: // wrap setup_chunks in clearstep/addstep b/c it may invoke computes +fix_ave_chunk.cpp: // both nevery and nfreq are future steps, +fix_ave_chunk.cpp: // since call below to cchunk->ichunk() +fix_ave_chunk.cpp: // does not re-invoke internal cchunk compute on this same step +fix_ave_chunk.cpp: // if any DENSITY requested, invoke setup_chunks() on each sampling step +fix_ave_chunk.cpp: // nchunk will not change but bin volumes might, e.g. for NPT simulation +fix_ave_chunk.cpp: // zero out arrays for one sample +fix_ave_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs +fix_ave_chunk.cpp: // extract ichunk index vector from compute +fix_ave_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms +fix_ave_chunk.cpp: // wrap compute_ichunk in clearstep/addstep b/c it may invoke computes +fix_ave_chunk.cpp: // perform the computation for one sample +fix_ave_chunk.cpp: // count # of atoms in each bin +fix_ave_chunk.cpp: // accumulate results of attributes,computes,fixes,variables to local copy +fix_ave_chunk.cpp: // sum within each chunk, only include atoms in fix group +fix_ave_chunk.cpp: // compute/fix/variable may invoke computes so wrap with clear/add +fix_ave_chunk.cpp: // V,F adds velocities,forces to values +fix_ave_chunk.cpp: // DENSITY_NUMBER adds 1 to values +fix_ave_chunk.cpp: // DENSITY_MASS or MASS adds mass to values +fix_ave_chunk.cpp: // TEMPERATURE adds KE to values +fix_ave_chunk.cpp: // subtract and restore velocity bias if requested +fix_ave_chunk.cpp: // COMPUTE adds its scalar or vector component to values +fix_ave_chunk.cpp: // invoke compute if not previously invoked +fix_ave_chunk.cpp: // FIX adds its scalar or vector component to values +fix_ave_chunk.cpp: // access fix fields, guaranteed to be ready +fix_ave_chunk.cpp: // VARIABLE adds its per-atom quantities to values +fix_ave_chunk.cpp: // evaluate atom-style variable +fix_ave_chunk.cpp: memory->create(varatom,maxvar,"ave/chunk:varatom"); +fix_ave_chunk.cpp: // process the current sample +fix_ave_chunk.cpp: // if normflag = ALL, accumulate values,count separately to many +fix_ave_chunk.cpp: // if normflag = SAMPLE, one = value/count, accumulate one to many +fix_ave_chunk.cpp: // count is MPI summed here, value is MPI summed below across samples +fix_ave_chunk.cpp: // exception is TEMPERATURE: normalize by DOF +fix_ave_chunk.cpp: // exception is DENSITY_NUMBER: +fix_ave_chunk.cpp: // normalize by bin volume, not by atom count +fix_ave_chunk.cpp: // exception is DENSITY_MASS: +fix_ave_chunk.cpp: // scale by mv2d, normalize by bin volume, not by atom count +fix_ave_chunk.cpp: // exception is scaleflag = NOSCALE (norm = NONE): +fix_ave_chunk.cpp: // no normalize by atom count +fix_ave_chunk.cpp: // check last so other options can take precedence +fix_ave_chunk.cpp: values_many[m][j] += mvv2e*values_one[m][j] / +fix_ave_chunk.cpp: if (volflag == SCALAR) values_one[m][j] /= chunk_volume_scalar; +fix_ave_chunk.cpp: else values_one[m][j] /= chunk_volume_vec[m]; +fix_ave_chunk.cpp: if (volflag == SCALAR) values_one[m][j] /= chunk_volume_scalar; +fix_ave_chunk.cpp: else values_one[m][j] /= chunk_volume_vec[m]; +fix_ave_chunk.cpp: values_many[m][j] += values_one[m][j]/count_many[m]; +fix_ave_chunk.cpp: // done if irepeat < nrepeat +fix_ave_chunk.cpp: // else reset irepeat and nvalid +fix_ave_chunk.cpp: // unlock compute chunk/atom at end of Nfreq epoch +fix_ave_chunk.cpp: // do not unlock if ave = RUNNING or WINDOW +fix_ave_chunk.cpp: // time average across samples +fix_ave_chunk.cpp: // if normflag = ALL, final is total value / total count +fix_ave_chunk.cpp: // exception is TEMPERATURE: normalize by DOF for total count +fix_ave_chunk.cpp: // exception is DENSITY_NUMBER: +fix_ave_chunk.cpp: // normalize by final bin_volume and repeat, not by total count +fix_ave_chunk.cpp: // exception is DENSITY_MASS: +fix_ave_chunk.cpp: // scale by mv2d, normalize by bin volume and repeat, not by total count +fix_ave_chunk.cpp: // exception is scaleflag == NOSCALE: +fix_ave_chunk.cpp: // normalize by repeat, not by total count +fix_ave_chunk.cpp: // check last so other options can take precedence +fix_ave_chunk.cpp: // if normflag = SAMPLE, final is sum of ave / repeat +fix_ave_chunk.cpp: values_sum[m][j] *= mvv2e / ((cdof + adof*count_sum[m]) * boltz); +fix_ave_chunk.cpp: if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar; +fix_ave_chunk.cpp: else values_sum[m][j] /= chunk_volume_vec[m]; +fix_ave_chunk.cpp: values_sum[m][j] /= repeat; +fix_ave_chunk.cpp: if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar; +fix_ave_chunk.cpp: else values_sum[m][j] /= chunk_volume_vec[m]; +fix_ave_chunk.cpp: values_sum[m][j] *= mv2d/repeat; +fix_ave_chunk.cpp: values_sum[m][j] /= repeat; +fix_ave_chunk.cpp: values_sum[m][j] /= count_sum[m]; +fix_ave_chunk.cpp: count_sum[m] /= repeat; +fix_ave_chunk.cpp: for (j = 0; j < nvalues; j++) values_sum[m][j] /= repeat; +fix_ave_chunk.cpp: count_sum[m] /= repeat; +fix_ave_chunk.cpp: // if ave = ONE, only single Nfreq timestep value is needed +fix_ave_chunk.cpp: // if ave = RUNNING, combine with all previous Nfreq timestep values +fix_ave_chunk.cpp: // if ave = WINDOW, comine with nwindow most recent Nfreq timestep values +fix_ave_chunk.cpp: // output result to file +fix_ave_chunk.cpp: fprintf(fp," %d %g",m+1,count_total[m]/normcount); +fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); +fix_ave_chunk.cpp: count_total[m]/normcount); +fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); +fix_ave_chunk.cpp: count_total[m]/normcount); +fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); +fix_ave_chunk.cpp: coord[m][0],coord[m][1],coord[m][2],count_total[m]/normcount); +fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); +fix_ave_chunk.cpp: fprintf(fp," %d %d %g",m+1,chunkID[m],count_total[m]/normcount); +fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); +fix_ave_chunk.cpp: count_total[m]/normcount); +fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); +fix_ave_chunk.cpp: count_total[m]/normcount); +fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); +fix_ave_chunk.cpp: coord[j-1][1],coord[j-1][2],count_total[m]/normcount); +fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- +fix_ave_chunk.cpp:------------------------------------------------------------------------- */ +fix_ave_chunk.cpp: // reallocate chunk arrays if needed +fix_ave_chunk.cpp: memory->grow(count_one,nchunk,"ave/chunk:count_one"); +fix_ave_chunk.cpp: memory->grow(count_many,nchunk,"ave/chunk:count_many"); +fix_ave_chunk.cpp: memory->grow(count_sum,nchunk,"ave/chunk:count_sum"); +fix_ave_chunk.cpp: memory->grow(count_total,nchunk,"ave/chunk:count_total"); +fix_ave_chunk.cpp: memory->grow(values_one,nchunk,nvalues,"ave/chunk:values_one"); +fix_ave_chunk.cpp: memory->grow(values_many,nchunk,nvalues,"ave/chunk:values_many"); +fix_ave_chunk.cpp: memory->grow(values_sum,nchunk,nvalues,"ave/chunk:values_sum"); +fix_ave_chunk.cpp: memory->grow(values_total,nchunk,nvalues,"ave/chunk:values_total"); +fix_ave_chunk.cpp: // only allocate count and values list for ave = WINDOW +fix_ave_chunk.cpp: memory->create(count_list,nwindow,nchunk,"ave/chunk:count_list"); +fix_ave_chunk.cpp: "ave/chunk:values_list"); +fix_ave_chunk.cpp: // reinitialize regrown count/values total since they accumulate +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- +fix_ave_chunk.cpp:------------------------------------------------------------------------- */ +fix_ave_chunk.cpp: if (j < 0) return count_total[i]/normcount; +fix_ave_chunk.cpp: return values_total[i][j]/normcount; +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- +fix_ave_chunk.cpp:------------------------------------------------------------------------- */ +fix_ave_chunk.cpp: bigint nvalid = (update->ntimestep/nfreq)*nfreq + nfreq; +fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- +fix_ave_chunk.cpp:------------------------------------------------------------------------- */ +fix_ave_chunk.cpp: double bytes = maxvar * sizeof(double); // varatom +fix_ave_chunk.cpp: bytes += 4*maxchunk * sizeof(double); // count one,many,sum,total +fix_ave_chunk.cpp: bytes += nvalues*maxchunk * sizeof(double); // values one,many,sum,total +fix_ave_chunk.cpp: bytes += nwindow*maxchunk * sizeof(double); // count_list +fix_ave_chunk.cpp: bytes += nwindow*maxchunk*nvalues * sizeof(double); // values_list +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- +fix_ave_correlate.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_ave_correlate.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_ave_correlate.cpp:------------------------------------------------------------------------- */ +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- +fix_ave_correlate.cpp:------------------------------------------------------------------------- */ +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_correlate.cpp: if (narg < 7) error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: // expand args if any have wildcard character "*" +fix_ave_correlate.cpp: // parse values until one isn't recognized +fix_ave_correlate.cpp: error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: // optional args +fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: else if (strcmp(arg[iarg+1],"auto/upper") == 0) type = AUTOUPPER; +fix_ave_correlate.cpp: else if (strcmp(arg[iarg+1],"auto/lower") == 0) type = AUTOLOWER; +fix_ave_correlate.cpp: else error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: else error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: sprintf(str,"Cannot open fix ave/correlate file %s",arg[iarg+1]); +fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: } else error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: // setup and error check +fix_ave_correlate.cpp: // for fix inputs, check that fix frequency is acceptable +fix_ave_correlate.cpp: error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: error->all(FLERR,"Illegal fix ave/correlate command"); +fix_ave_correlate.cpp: error->all(FLERR,"Compute ID for fix ave/correlate does not exist"); +fix_ave_correlate.cpp: "Fix ave/correlate compute does not calculate a scalar"); +fix_ave_correlate.cpp: "Fix ave/correlate compute does not calculate a vector"); +fix_ave_correlate.cpp: error->all(FLERR,"Fix ave/correlate compute vector " +fix_ave_correlate.cpp: error->all(FLERR,"Fix ID for fix ave/correlate does not exist"); +fix_ave_correlate.cpp: error->all(FLERR,"Fix ave/correlate fix does not calculate a scalar"); +fix_ave_correlate.cpp: error->all(FLERR,"Fix ave/correlate fix does not calculate a vector"); +fix_ave_correlate.cpp: "Fix ave/correlate fix vector is accessed out-of-range"); +fix_ave_correlate.cpp: error->all(FLERR,"Fix for fix ave/correlate " +fix_ave_correlate.cpp: error->all(FLERR,"Variable name for fix ave/correlate does not exist"); +fix_ave_correlate.cpp: "Fix ave/correlate variable is not equal-style variable"); +fix_ave_correlate.cpp: "Fix ave/correlate variable is not vector-style variable"); +fix_ave_correlate.cpp: // npair = # of correlation pairs to calculate +fix_ave_correlate.cpp: if (type == UPPER || type == LOWER) npair = nvalues*(nvalues-1)/2; +fix_ave_correlate.cpp: if (type == AUTOUPPER || type == AUTOLOWER) npair = nvalues*(nvalues+1)/2; +fix_ave_correlate.cpp: // print file comment lines +fix_ave_correlate.cpp: // if wildcard expansion occurred, free earg memory from expand_args() +fix_ave_correlate.cpp: // wait to do this until after file comment lines are printed +fix_ave_correlate.cpp: // allocate and initialize memory for averaging +fix_ave_correlate.cpp: // set count and corr to zero since they accumulate +fix_ave_correlate.cpp: // also set save versions to zero in case accessed via compute_array() +fix_ave_correlate.cpp: memory->create(values,nrepeat,nvalues,"ave/correlate:values"); +fix_ave_correlate.cpp: memory->create(count,nrepeat,"ave/correlate:count"); +fix_ave_correlate.cpp: memory->create(save_count,nrepeat,"ave/correlate:save_count"); +fix_ave_correlate.cpp: memory->create(corr,nrepeat,npair,"ave/correlate:corr"); +fix_ave_correlate.cpp: memory->create(save_corr,nrepeat,npair,"ave/correlate:save_corr"); +fix_ave_correlate.cpp: // this fix produces a global array +fix_ave_correlate.cpp: // nvalid = next step on which end_of_step does something +fix_ave_correlate.cpp: // add nvalid to all computes that store invocation times +fix_ave_correlate.cpp: // since don't know a priori which are invoked by this fix +fix_ave_correlate.cpp: // once in end_of_step() can set timestep for ones actually invoked +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_correlate.cpp: // set current indices for all computes,fixes,variables +fix_ave_correlate.cpp: error->all(FLERR,"Compute ID for fix ave/correlate does not exist"); +fix_ave_correlate.cpp: error->all(FLERR,"Fix ID for fix ave/correlate does not exist"); +fix_ave_correlate.cpp: error->all(FLERR,"Variable name for fix ave/correlate does not exist"); +fix_ave_correlate.cpp: // need to reset nvalid if nvalid < ntimestep b/c minimize was performed +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- +fix_ave_correlate.cpp:------------------------------------------------------------------------- */ +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_correlate.cpp: // skip if not step which requires doing something +fix_ave_correlate.cpp: // error check if timestep was reset in an invalid manner +fix_ave_correlate.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/correlate"); +fix_ave_correlate.cpp: // accumulate results of computes,fixes,variables to origin +fix_ave_correlate.cpp: // compute/fix/variable may invoke computes so wrap with clear/add +fix_ave_correlate.cpp: // lastindex = index in values ring of latest time sample +fix_ave_correlate.cpp: // invoke compute if not previously invoked +fix_ave_correlate.cpp: // access fix fields, guaranteed to be ready +fix_ave_correlate.cpp: // evaluate equal-style or vector-style variable +fix_ave_correlate.cpp: // fistindex = index in values ring of earliest time sample +fix_ave_correlate.cpp: // nsample = number of time samples in values ring +fix_ave_correlate.cpp: // calculate all Cij() enabled by latest values +fix_ave_correlate.cpp: // save results in save_count and save_corr +fix_ave_correlate.cpp: save_corr[i][j] = prefactor*corr[i][j]/count[i]; +fix_ave_correlate.cpp: // output result to file +fix_ave_correlate.cpp: fprintf(fp," %g",prefactor*corr[i][j]/count[i]); +fix_ave_correlate.cpp: // zero accumulation if requested +fix_ave_correlate.cpp: // recalculate Cij(0) +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- +fix_ave_correlate.cpp:------------------------------------------------------------------------- */ +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- +fix_ave_correlate.cpp:------------------------------------------------------------------------- */ +fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- +fix_ave_correlate.cpp:------------------------------------------------------------------------- */ +fix_ave_correlate.cpp: if (nvalid % nevery) nvalid = (nvalid/nevery)*nevery + nevery; +fix_aveforce.cpp:/* ---------------------------------------------------------------------- +fix_aveforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_aveforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_aveforce.cpp:------------------------------------------------------------------------- */ +fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ +fix_aveforce.cpp: // optional args +fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ +fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ +fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ +fix_aveforce.cpp: // check variables +fix_aveforce.cpp: // set index and check validity of region +fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ +fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ +fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ +fix_aveforce.cpp: // update region if necessary +fix_aveforce.cpp: // sum forces on participating atoms +fix_aveforce.cpp: // average the force on participating atoms +fix_aveforce.cpp: // add in requested amount, computed via variable evaluation if necessary +fix_aveforce.cpp: // wrap variable evaluation with clear/add +fix_aveforce.cpp: fave[0] = foriginal_all[0]/ncount + xvalue; +fix_aveforce.cpp: fave[1] = foriginal_all[1]/ncount + yvalue; +fix_aveforce.cpp: fave[2] = foriginal_all[2]/ncount + zvalue; +fix_aveforce.cpp: // set force of all participating atoms to same value +fix_aveforce.cpp: // only for active dimensions +fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ +fix_aveforce.cpp: // ave + extra force on selected RESPA level +fix_aveforce.cpp: // just ave on all other levels +fix_aveforce.cpp: fave[0] = foriginal_all[0]/ncount; +fix_aveforce.cpp: fave[1] = foriginal_all[1]/ncount; +fix_aveforce.cpp: fave[2] = foriginal_all[2]/ncount; +fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ +fix_aveforce.cpp:/* ---------------------------------------------------------------------- +fix_aveforce.cpp:------------------------------------------------------------------------- */ +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_ave_histo.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_ave_histo.cpp:------------------------------------------------------------------------- */ +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_histo.cpp: if (narg < 10) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: // scan values to count them +fix_ave_histo.cpp: // then read options so know mode = SCALAR/VECTOR before re-reading values +fix_ave_histo.cpp: if (nvalues == 0) error->all(FLERR,"No values in fix ave/histo command"); +fix_ave_histo.cpp: // expand args if any have wildcard character "*" +fix_ave_histo.cpp: // this can reset nvalues +fix_ave_histo.cpp: // parse values +fix_ave_histo.cpp: error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: // if wildcard expansion occurred, free earg memory from expand_args() +fix_ave_histo.cpp: // setup and error check +fix_ave_histo.cpp: // kind = inputs are all global, or all per-atom, or all local +fix_ave_histo.cpp: // for fix inputs, check that fix frequency is acceptable +fix_ave_histo.cpp: error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (lo >= hi) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (nbins <= 0) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (c_id < 0) error->all(FLERR,"Fix ave/histo input is invalid compute"); +fix_ave_histo.cpp: else error->all(FLERR,"Fix ave/histo input is invalid compute"); +fix_ave_histo.cpp: if (f_id < 0) error->all(FLERR,"Fix ave/histo input is invalid fix"); +fix_ave_histo.cpp: else error->all(FLERR,"Fix ave/histo input is invalid fix"); +fix_ave_histo.cpp: if (ivariable < 0) error->all(FLERR,"Fix ave/histo input is invalid variable"); +fix_ave_histo.cpp: else error->all(FLERR,"Fix ave/histo input is invalid variable"); +fix_ave_histo.cpp: "Fix ave/histo inputs are not all global, peratom, or local"); +fix_ave_histo.cpp: "Fix ave/histo cannot input per-atom values in scalar mode"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo cannot input local values in scalar mode"); +fix_ave_histo.cpp: error->all(FLERR,"Compute ID for fix ave/histo does not exist"); +fix_ave_histo.cpp: "Fix ave/histo compute does not calculate a global scalar"); +fix_ave_histo.cpp: "Fix ave/histo compute does not calculate a global vector"); +fix_ave_histo.cpp: "Fix ave/histo compute vector is accessed out-of-range"); +fix_ave_histo.cpp: error->all(FLERR,"Compute ID for fix ave/histo does not exist"); +fix_ave_histo.cpp: "Fix ave/histo compute does not calculate a global vector"); +fix_ave_histo.cpp: "Fix ave/histo compute does not calculate a global array"); +fix_ave_histo.cpp: "Fix ave/histo compute array is accessed out-of-range"); +fix_ave_histo.cpp: error->all(FLERR,"Compute ID for fix ave/histo does not exist"); +fix_ave_histo.cpp: "Fix ave/histo compute does not calculate per-atom values"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo compute does not " +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo compute does not " +fix_ave_histo.cpp: "Fix ave/histo compute array is accessed out-of-range"); +fix_ave_histo.cpp: error->all(FLERR,"Compute ID for fix ave/histo does not exist"); +fix_ave_histo.cpp: "Fix ave/histo compute does not calculate local values"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo compute does not " +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo compute does not " +fix_ave_histo.cpp: "Fix ave/histo compute array is accessed out-of-range"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ID for fix ave/histo does not exist"); +fix_ave_histo.cpp: "Fix ave/histo fix does not calculate a global scalar"); +fix_ave_histo.cpp: "Fix ave/histo fix does not calculate a global vector"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix vector is accessed out-of-range"); +fix_ave_histo.cpp: "Fix for fix ave/histo not computed at compatible time"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ID for fix ave/histo does not exist"); +fix_ave_histo.cpp: "Fix ave/histo fix does not calculate a global vector"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not calculate a global array"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); +fix_ave_histo.cpp: "Fix for fix ave/histo not computed at compatible time"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ID for fix ave/histo does not exist"); +fix_ave_histo.cpp: "Fix ave/histo fix does not calculate per-atom values"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not " +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not " +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); +fix_ave_histo.cpp: "Fix for fix ave/histo not computed at compatible time"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ID for fix ave/histo does not exist"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not calculate local values"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not " +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not " +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); +fix_ave_histo.cpp: "Fix for fix ave/histo not computed at compatible time"); +fix_ave_histo.cpp: error->all(FLERR,"Variable name for fix ave/histo does not exist"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable is not equal-style variable"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable is not vector-style variable"); +fix_ave_histo.cpp: error->all(FLERR,"Variable name for fix ave/histo does not exist"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable is not vector-style variable"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable cannot be indexed"); +fix_ave_histo.cpp: error->all(FLERR,"Variable name for fix ave/histo does not exist"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable is not atom-style variable"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable cannot be indexed"); +fix_ave_histo.cpp: // print file comment lines +fix_ave_histo.cpp: else fprintf(fp,"# Bin Coord Count Count/Total\n"); +fix_ave_histo.cpp: // allocate and initialize memory for averaging +fix_ave_histo.cpp: memory->create(stats_list,nwindow,4,"ave/histo:stats_list"); +fix_ave_histo.cpp: memory->create(bin_list,nwindow,nbins,"ave/histo:bin_list"); +fix_ave_histo.cpp: // initializations +fix_ave_histo.cpp: // set coord to bin centers +fix_ave_histo.cpp: binsize = (hi-lo)/(nbins-2); +fix_ave_histo.cpp: bininv = 1.0/binsize; +fix_ave_histo.cpp: binsize = (hi-lo)/nbins; +fix_ave_histo.cpp: bininv = 1.0/binsize; +fix_ave_histo.cpp: // nvalid = next step on which end_of_step does something +fix_ave_histo.cpp: // add nvalid to all computes that store invocation times +fix_ave_histo.cpp: // since don't know a priori which are invoked by this fix +fix_ave_histo.cpp: // once in end_of_step() can set timestep for ones actually invoked +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_histo.cpp: // set current indices for all computes,fixes,variables +fix_ave_histo.cpp: error->all(FLERR,"Compute ID for fix ave/histo does not exist"); +fix_ave_histo.cpp: error->all(FLERR,"Fix ID for fix ave/histo does not exist"); +fix_ave_histo.cpp: error->all(FLERR,"Variable name for fix ave/histo does not exist"); +fix_ave_histo.cpp: // need to reset nvalid if nvalid < ntimestep b/c minimize was performed +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo.cpp:------------------------------------------------------------------------- */ +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_histo.cpp: // skip if not step which requires doing something +fix_ave_histo.cpp: // error check if timestep was reset in an invalid manner +fix_ave_histo.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/histo"); +fix_ave_histo.cpp: // zero if first step +fix_ave_histo.cpp: // accumulate results of computes,fixes,variables to local copy +fix_ave_histo.cpp: // compute/fix/variable may invoke computes so wrap with clear/add +fix_ave_histo.cpp: // atom attributes +fix_ave_histo.cpp: // invoke compute if not previously invoked +fix_ave_histo.cpp: // access fix fields, guaranteed to be ready +fix_ave_histo.cpp: // evaluate equal-style or vector-style or atom-style variable +fix_ave_histo.cpp: memory->create(vector,maxatom,"ave/histo:vector"); +fix_ave_histo.cpp: // done if irepeat < nrepeat +fix_ave_histo.cpp: // else reset irepeat and nvalid +fix_ave_histo.cpp: // merge histogram stats across procs if necessary +fix_ave_histo.cpp: // if ave = ONE, only single Nfreq timestep value is needed +fix_ave_histo.cpp: // if ave = RUNNING, combine with all previous Nfreq timestep values +fix_ave_histo.cpp: // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values +fix_ave_histo.cpp: // output result to file +fix_ave_histo.cpp: i+1,coord[i],bin_total[i],bin_total[i]/stats_total[0]); +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo.cpp:------------------------------------------------------------------------- */ +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo.cpp:------------------------------------------------------------------------- */ +fix_ave_histo.cpp: else if (stats_total[0] != 0.0) return bin_total[i]/stats_total[0]; +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo.cpp:------------------------------------------------------------------------- */ +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo.cpp:------------------------------------------------------------------------- */ +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo.cpp:------------------------------------------------------------------------- */ +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo.cpp:------------------------------------------------------------------------- */ +fix_ave_histo.cpp: // option defaults +fix_ave_histo.cpp: // optional args +fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: sprintf(str,"Cannot open fix ave/histo file %s",arg[iarg+1]); +fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: else error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: else error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: else error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp: } else error->all(FLERR,"Illegal fix ave/histo command"); +fix_ave_histo.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo.cpp:------------------------------------------------------------------------- */ +fix_ave_histo.cpp: bigint nvalid = (update->ntimestep/nfreq)*nfreq + nfreq; +fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo_weight.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_ave_histo_weight.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_ave_histo_weight.cpp:------------------------------------------------------------------------- */ +fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo_weight.cpp:------------------------------------------------------------------------- */ +fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_histo_weight.cpp: // nvalues = 2 required for histo/weight +fix_ave_histo_weight.cpp: if (nvalues != 2) error->all(FLERR,"Illegal fix ave/histo/weight command"); +fix_ave_histo_weight.cpp: // check that length of 2 values is the same +fix_ave_histo_weight.cpp: error->all(FLERR,"Fix ave/histo/weight value and weight vector " +fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_histo_weight.cpp: // skip if not step which requires doing something +fix_ave_histo_weight.cpp: // error check if timestep was reset in an invalid manner +fix_ave_histo_weight.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/histo"); +fix_ave_histo_weight.cpp: // zero if first step +fix_ave_histo_weight.cpp: // first calculate weight factors, then bin single value +fix_ave_histo_weight.cpp: // accumulate results of computes,fixes,variables to local copy +fix_ave_histo_weight.cpp: // compute/fix/variable may invoke computes so wrap with clear/add +fix_ave_histo_weight.cpp: // calculate weight factors which are 2nd value (i = 1) +fix_ave_histo_weight.cpp: // atom attributes +fix_ave_histo_weight.cpp: // invoke compute if not previously invoked +fix_ave_histo_weight.cpp: // access fix fields, guaranteed to be ready +fix_ave_histo_weight.cpp: error->all(FLERR,"Fix ave/histo/weight option not yet supported"); +fix_ave_histo_weight.cpp: // NOTE: need to allocate local storage +fix_ave_histo_weight.cpp: // evaluate equal-style variable +fix_ave_histo_weight.cpp: memory->create(vector,maxatom,"ave/histo/weight:vector"); +fix_ave_histo_weight.cpp: // bin values using weights, values are 1st value (i = 0) +fix_ave_histo_weight.cpp: // atom attributes +fix_ave_histo_weight.cpp: // invoke compute if not previously invoked +fix_ave_histo_weight.cpp: // access fix fields, guaranteed to be ready +fix_ave_histo_weight.cpp: // evaluate equal-style variable +fix_ave_histo_weight.cpp: memory->create(vector,maxatom,"ave/histo/weight:vector"); +fix_ave_histo_weight.cpp: // code beyond this point is identical to FixAveHisto +fix_ave_histo_weight.cpp: // done if irepeat < nrepeat +fix_ave_histo_weight.cpp: // else reset irepeat and nvalid +fix_ave_histo_weight.cpp: // merge histogram stats across procs if necessary +fix_ave_histo_weight.cpp: // if ave = ONE, only single Nfreq timestep value is needed +fix_ave_histo_weight.cpp: // if ave = RUNNING, combine with all previous Nfreq timestep values +fix_ave_histo_weight.cpp: // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values +fix_ave_histo_weight.cpp: // output result to file +fix_ave_histo_weight.cpp: i+1,coord[i],bin_total[i],bin_total[i]/stats_total[0]); +fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo_weight.cpp:------------------------------------------------------------------------- */ +fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo_weight.cpp:------------------------------------------------------------------------- */ +fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- +fix_ave_histo_weight.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp:/* ---------------------------------------------------------------------- +fix_ave_time.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_ave_time.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_ave_time.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp:/* ---------------------------------------------------------------------- +fix_ave_time.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_time.cpp: if (narg < 7) error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: // scan values to count them +fix_ave_time.cpp: // then read options so know mode = SCALAR/VECTOR before re-reading values +fix_ave_time.cpp: if (nvalues == 0) error->all(FLERR,"No values in fix ave/time command"); +fix_ave_time.cpp: // expand args if any have wildcard character "*" +fix_ave_time.cpp: // this can reset nvalues +fix_ave_time.cpp: // parse values +fix_ave_time.cpp: error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: // set off columns now that nvalues is finalized +fix_ave_time.cpp: error->all(FLERR,"Invalid fix ave/time off column"); +fix_ave_time.cpp: // setup and error check +fix_ave_time.cpp: // for fix inputs, check that fix frequency is acceptable +fix_ave_time.cpp: // set variable_length if any compute is variable length +fix_ave_time.cpp: error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: error->all(FLERR,"Compute ID for fix ave/time does not exist"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time compute does not calculate a scalar"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time compute does not calculate a vector"); +fix_ave_time.cpp: "Fix ave/time compute vector is accessed out-of-range"); +fix_ave_time.cpp: error->all(FLERR,"Compute ID for fix ave/time does not exist"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time compute does not calculate a vector"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time compute does not calculate an array"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time compute array is accessed out-of-range"); +fix_ave_time.cpp: error->all(FLERR,"Fix ID for fix ave/time does not exist"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix does not calculate a scalar"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix does not calculate a vector"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix vector cannot be variable length"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix vector is accessed out-of-range"); +fix_ave_time.cpp: "Fix for fix ave/time not computed at compatible time"); +fix_ave_time.cpp: error->all(FLERR,"Fix ID for fix ave/time does not exist"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix does not calculate a vector"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix does not calculate an array"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix array cannot be variable length"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix array is accessed out-of-range"); +fix_ave_time.cpp: "Fix for fix ave/time not computed at compatible time"); +fix_ave_time.cpp: error->all(FLERR,"Variable name for fix ave/time does not exist"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time variable is not equal-style variable"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time variable is not vector-style variable"); +fix_ave_time.cpp: error->all(FLERR,"Variable name for fix ave/time does not exist"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time variable is not vector-style variable"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time mode vector variable cannot be indexed"); +fix_ave_time.cpp: // all_variable_length = 1 if all values are variable length +fix_ave_time.cpp: // any_variable_length = 1 if any values are variable length +fix_ave_time.cpp: // if VECTOR mode, check that all columns are same length +fix_ave_time.cpp: // nrows = # of rows in output array +fix_ave_time.cpp: // if all columns are variable length, just set nrows = 1 for now +fix_ave_time.cpp: memory->create(column,nrows,"ave/time:column"); +fix_ave_time.cpp: // enable locking of row count by this fix for computes of variable length +fix_ave_time.cpp: // only if nrepeat > 1 or ave = RUNNING/WINDOW, +fix_ave_time.cpp: // so that locking spans multiple timesteps +fix_ave_time.cpp: // print file comment lines +fix_ave_time.cpp: // for mode = VECTOR, cannot use arg to print +fix_ave_time.cpp: // since array args may have been expanded to multiple vectors +fix_ave_time.cpp: // if wildcard expansion occurred, free earg memory from expand_args() +fix_ave_time.cpp: // wait to do this until after file comment lines are printed +fix_ave_time.cpp: // allocate memory for averaging +fix_ave_time.cpp: memory->create(vector_list,nwindow,nvalues,"ave/time:vector_list"); +fix_ave_time.cpp: // this fix produces either a global scalar or vector or array +fix_ave_time.cpp: // SCALAR mode produces either a scalar or vector +fix_ave_time.cpp: // VECTOR mode produces either a vector or array +fix_ave_time.cpp: // intensive/extensive flags set by compute,fix,variable that produces value +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time cannot set output array " +fix_ave_time.cpp: "intensive/extensive from these inputs"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time cannot set output array " +fix_ave_time.cpp: "intensive/extensive from these inputs"); +fix_ave_time.cpp: // initializations +fix_ave_time.cpp: // set vector_total to zero since it accumulates +fix_ave_time.cpp: // array_total already zeroed in allocate_arrays +fix_ave_time.cpp: // nvalid = next step on which end_of_step does something +fix_ave_time.cpp: // add nvalid to all computes that store invocation times +fix_ave_time.cpp: // since don't know a priori which are invoked by this fix +fix_ave_time.cpp: // once in end_of_step() can set timestep for ones actually invoked +fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_time.cpp: // decrement lock counter in compute chunk/atom, it if still exists +fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_time.cpp: // set current indices for all computes,fixes,variables +fix_ave_time.cpp: error->all(FLERR,"Compute ID for fix ave/time does not exist"); +fix_ave_time.cpp: error->all(FLERR,"Fix ID for fix ave/time does not exist"); +fix_ave_time.cpp: error->all(FLERR,"Variable name for fix ave/time does not exist"); +fix_ave_time.cpp: // need to reset nvalid if nvalid < ntimestep b/c minimize was performed +fix_ave_time.cpp:/* ---------------------------------------------------------------------- +fix_ave_time.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_time.cpp: // skip if not step which requires doing something +fix_ave_time.cpp: // error check if timestep was reset in an invalid manner +fix_ave_time.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/time"); +fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_time.cpp: // zero if first sample within single Nfreq epoch +fix_ave_time.cpp: // if any input is variable length, initialize current length +fix_ave_time.cpp: // check for exceeding length is done below +fix_ave_time.cpp: // accumulate results of computes,fixes,variables to local copy +fix_ave_time.cpp: // compute/fix/variable may invoke computes so wrap with clear/add +fix_ave_time.cpp: // invoke compute if not previously invoked +fix_ave_time.cpp: // insure no out-of-range access to variable-length compute vector +fix_ave_time.cpp: // access fix fields, guaranteed to be ready +fix_ave_time.cpp: // evaluate equal-style or vector-style variable +fix_ave_time.cpp: // insure no out-of-range access to vector-style variable +fix_ave_time.cpp: // add value to vector or just set directly if offcol is set +fix_ave_time.cpp: // done if irepeat < nrepeat +fix_ave_time.cpp: // else reset irepeat and nvalid +fix_ave_time.cpp: // average the final result for the Nfreq timestep +fix_ave_time.cpp: if (offcol[i] == 0) vector[i] /= repeat; +fix_ave_time.cpp: // if ave = ONE, only single Nfreq timestep value is needed +fix_ave_time.cpp: // if ave = RUNNING, combine with all previous Nfreq timestep values +fix_ave_time.cpp: // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values +fix_ave_time.cpp: // insure any columns with offcol set are effectively set to last value +fix_ave_time.cpp: // output result to file +fix_ave_time.cpp: for (i = 0; i < nvalues; i++) fprintf(fp,format,vector_total[i]/norm); +fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ +fix_ave_time.cpp: // first sample within single Nfreq epoch +fix_ave_time.cpp: // zero out arrays that accumulate over many samples, but not across epochs +fix_ave_time.cpp: // invoke setup_chunks() to determine current nchunk +fix_ave_time.cpp: // re-allocate per-chunk arrays if needed +fix_ave_time.cpp: // invoke lock() in two cases: +fix_ave_time.cpp: // if nrepeat > 1: so nchunk cannot change until Nfreq epoch is over, +fix_ave_time.cpp: // will be unlocked on last repeat of this Nfreq +fix_ave_time.cpp: // if ave = RUNNING/WINDOW and not yet locked: +fix_ave_time.cpp: // set forever, will be unlocked in fix destructor +fix_ave_time.cpp: // wrap setup_chunks in clearstep/addstep b/c it may invoke computes +fix_ave_time.cpp: // both nevery and nfreq are future steps, +fix_ave_time.cpp: // since call below to cchunk->ichunk() +fix_ave_time.cpp: // does not re-invoke internal cchunk compute on this same step +fix_ave_time.cpp: memory->create(column,nrows,"ave/time:column"); +fix_ave_time.cpp: // accumulate results of computes,fixes,variables to local copy +fix_ave_time.cpp: // compute/fix/variable may invoke computes so wrap with clear/add +fix_ave_time.cpp: // invoke compute if not previously invoked +fix_ave_time.cpp: // access fix fields, guaranteed to be ready +fix_ave_time.cpp: // evaluate vector-style variable +fix_ave_time.cpp: // insure nvec = nrows, else error +fix_ave_time.cpp: // could be different on this timestep than when column_length(1) set nrows +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time vector-style variable changed length"); +fix_ave_time.cpp: // add columns of values to array or just set directly if offcol is set +fix_ave_time.cpp: // done if irepeat < nrepeat +fix_ave_time.cpp: // else reset irepeat and nvalid +fix_ave_time.cpp: // unlock any variable length computes at end of Nfreq epoch +fix_ave_time.cpp: // do not unlock if ave = RUNNING or WINDOW +fix_ave_time.cpp: // average the final result for the Nfreq timestep +fix_ave_time.cpp: if (offcol[j] == 0) array[i][j] /= repeat; +fix_ave_time.cpp: // if ave = ONE, only single Nfreq timestep value is needed +fix_ave_time.cpp: // if ave = RUNNING, combine with all previous Nfreq timestep values +fix_ave_time.cpp: // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values +fix_ave_time.cpp: // insure any columns with offcol set are effectively set to last value +fix_ave_time.cpp: // output result to file +fix_ave_time.cpp: for (j = 0; j < nvalues; j++) fprintf(fp,format,array_total[i][j]/norm); +fix_ave_time.cpp:/* ---------------------------------------------------------------------- +fix_ave_time.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp: // determine nrows for static values +fix_ave_time.cpp: // variables are always varlen = 1, so dynamic +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time columns are inconsistent lengths"); +fix_ave_time.cpp: // determine new nrows for dynamic values +fix_ave_time.cpp: // either all must be the same +fix_ave_time.cpp: // or must match other static values +fix_ave_time.cpp: // don't need to check if not MODE = VECTOR, just invoke lock_length() +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time columns are inconsistent lengths"); +fix_ave_time.cpp: error->all(FLERR,"Fix ave/time columns are inconsistent lengths"); +fix_ave_time.cpp:/* ---------------------------------------------------------------------- +fix_ave_time.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp: if (norm) return vector_total[0]/norm; +fix_ave_time.cpp:/* ---------------------------------------------------------------------- +fix_ave_time.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp: if (mode == SCALAR) return vector_total[i]/norm; +fix_ave_time.cpp: if (mode == VECTOR) return array_total[i][0]/norm; +fix_ave_time.cpp:/* ---------------------------------------------------------------------- +fix_ave_time.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp: if (norm) return array_total[i][j]/norm; +fix_ave_time.cpp:/* ---------------------------------------------------------------------- +fix_ave_time.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp: // option defaults +fix_ave_time.cpp: // optional args +fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: sprintf(str,"Cannot open fix ave/time file %s",arg[iarg+1]); +fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: else error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: else error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: memory->grow(offlist,noff+1,"ave/time:offlist"); +fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command"); +fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command"); +fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command"); +fix_ave_time.cpp: } else error->all(FLERR,"Illegal fix ave/time command"); +fix_ave_time.cpp:/* ---------------------------------------------------------------------- +fix_ave_time.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp: memory->create(array,nrows,nvalues,"ave/time:array"); +fix_ave_time.cpp: memory->create(array_total,nrows,nvalues,"ave/time:array_total"); +fix_ave_time.cpp: memory->create(array_list,nwindow,nrows,nvalues,"ave/time:array_list"); +fix_ave_time.cpp: // reinitialize regrown array_total since it accumulates +fix_ave_time.cpp:/* ---------------------------------------------------------------------- +fix_ave_time.cpp:------------------------------------------------------------------------- */ +fix_ave_time.cpp: bigint nvalid = (update->ntimestep/nfreq)*nfreq + nfreq; +fix_balance.cpp:/* ---------------------------------------------------------------------- +fix_balance.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_balance.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_balance.cpp:------------------------------------------------------------------------- */ +fix_balance.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files +fix_balance.cpp:/* ---------------------------------------------------------------------- */ +fix_balance.cpp: // parse required arguments +fix_balance.cpp: // error checks +fix_balance.cpp: // create instance of Balance class +fix_balance.cpp: // if SHIFT, initialize it with params +fix_balance.cpp: // process remaining optional args via Balance +fix_balance.cpp: // create instance of Irregular class +fix_balance.cpp: // only force reneighboring if nevery > 0 +fix_balance.cpp: // compute initial outputs +fix_balance.cpp:/* ---------------------------------------------------------------------- */ +fix_balance.cpp:/* ---------------------------------------------------------------------- */ +fix_balance.cpp:/* ---------------------------------------------------------------------- */ +fix_balance.cpp:/* ---------------------------------------------------------------------- */ +fix_balance.cpp:/* ---------------------------------------------------------------------- */ +fix_balance.cpp: // compute final imbalance factor if setup_pre_exchange() invoked balancer +fix_balance.cpp: // this is called at end of run setup, before output +fix_balance.cpp:/* ---------------------------------------------------------------------- */ +fix_balance.cpp: // do not allow rebalancing twice on same timestep +fix_balance.cpp: // even if wanted to, can mess up elapsed time in ImbalanceTime +fix_balance.cpp: // insure atoms are in current box & update box via shrink-wrap +fix_balance.cpp: // has to be be done before rebalance() invokes Irregular::migrate_atoms() +fix_balance.cpp: // since it requires atoms be inside simulation box +fix_balance.cpp: // even though pbc() will be done again in Verlet::run() +fix_balance.cpp: // no exchange() since doesn't matter if atoms are assigned to correct procs +fix_balance.cpp: // perform a rebalance if threshold exceeded +fix_balance.cpp: // next timestep to rebalance +fix_balance.cpp: if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery; +fix_balance.cpp:/* ---------------------------------------------------------------------- +fix_balance.cpp:------------------------------------------------------------------------- */ +fix_balance.cpp: // return if not a rebalance timestep +fix_balance.cpp: // do not allow rebalancing twice on same timestep +fix_balance.cpp: // even if wanted to, can mess up elapsed time in ImbalanceTime +fix_balance.cpp: // insure atoms are in current box & update box via shrink-wrap +fix_balance.cpp: // no exchange() since doesn't matter if atoms are assigned to correct procs +fix_balance.cpp: // perform a rebalance if threshold exceeded +fix_balance.cpp: // if weight variable is used, wrap weight setting in clear/add compute +fix_balance.cpp: // next timestep to rebalance +fix_balance.cpp: if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery; +fix_balance.cpp:/* ---------------------------------------------------------------------- +fix_balance.cpp:------------------------------------------------------------------------- */ +fix_balance.cpp:/* ---------------------------------------------------------------------- +fix_balance.cpp:------------------------------------------------------------------------- */ +fix_balance.cpp: // invoke balancer and reset comm->uniform flag +fix_balance.cpp: // output of new decomposition +fix_balance.cpp: // reset proc sub-domains +fix_balance.cpp: // check and warn if any proc's subbox is smaller than neigh skin +fix_balance.cpp: // since may lead to lost atoms in exchange() +fix_balance.cpp: // move atoms to new processors via irregular() +fix_balance.cpp: // only needed if migrate_check() says an atom moves to far +fix_balance.cpp: // else allow caller's comm->exchange() to do it +fix_balance.cpp: // invoke KSpace setup_grid() to adjust to new proc sub-domains +fix_balance.cpp: // pending triggers pre_neighbor() to compute final imbalance factor +fix_balance.cpp: // can only be done after atoms migrate in comm->exchange() +fix_balance.cpp:/* ---------------------------------------------------------------------- +fix_balance.cpp:------------------------------------------------------------------------- */ +fix_balance.cpp:/* ---------------------------------------------------------------------- +fix_balance.cpp:------------------------------------------------------------------------- */ +fix_balance.cpp:/* ---------------------------------------------------------------------- +fix_balance.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_box_relax.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp:#define MAX_LIFO_DEPTH 2 // 3 box0 arrays in *.h dimensioned to this +fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ +fix_box_relax.cpp: if (narg < 5) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: // default values +fix_box_relax.cpp: // turn on tilt factor scaling, whenever applicable +fix_box_relax.cpp: // set fixed-point to default = center of cell +fix_box_relax.cpp: // process keywords +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command for a 2d simulation"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command for a 2d simulation"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command for a 2d simulation"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: else error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: else error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (nreset_h0 < 0) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: else error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: else error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: else error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: } else error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: // error checks +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command for a 2d simulation"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command for a 2d simulation"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command pressure settings"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command pressure settings"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command pressure settings"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command pressure settings"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command pressure settings"); +fix_box_relax.cpp: // require periodicity in tensile dimension +fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension"); +fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension"); +fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension"); +fix_box_relax.cpp: // require periodicity in 2nd dim of off-diagonal tilt component +fix_box_relax.cpp: "Cannot use fix box/relax on a 2nd non-periodic dimension"); +fix_box_relax.cpp: "Cannot use fix box/relax on a 2nd non-periodic dimension"); +fix_box_relax.cpp: "Cannot use fix box/relax on a 2nd non-periodic dimension"); +fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax " +fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax " +fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax " +fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax with " +fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax with " +fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax with " +fix_box_relax.cpp: error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in " +fix_box_relax.cpp: "fix box/relax with non-triclinic box"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax pressure settings"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax pressure settings"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax pressure settings"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax pressure settings"); +fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax pressure settings"); +fix_box_relax.cpp: if (vmax <= 0.0) error->all(FLERR,"Illegal fix box/relax command"); +fix_box_relax.cpp: // pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof +fix_box_relax.cpp: // else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof +fix_box_relax.cpp: // else pstyle = ANISO -> 3 dof +fix_box_relax.cpp: // create a new compute temp style +fix_box_relax.cpp: // id = fix-ID + temp +fix_box_relax.cpp: // compute group = all since pressure is always global (group all) +fix_box_relax.cpp: // and thus its KE/temperature contribution should use group all +fix_box_relax.cpp: // create a new compute pressure style (virial only) +fix_box_relax.cpp: // id = fix-ID + press, compute group = all +fix_box_relax.cpp: // pass id_temp as 4th arg to pressure constructor +fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ +fix_box_relax.cpp: // delete temperature and pressure if fix created them +fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ +fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ +fix_box_relax.cpp: // set temperature and pressure ptrs +fix_box_relax.cpp: error->all(FLERR,"Temperature ID for fix box/relax does not exist"); +fix_box_relax.cpp: error->all(FLERR,"Pressure ID for fix box/relax does not exist"); +fix_box_relax.cpp: pv2e = 1.0 / force->nktv2p; +fix_box_relax.cpp: // detect if any rigid fixes exist so rigid bodies move when box is remapped +fix_box_relax.cpp: // rfix[] = indices to each fix rigid +fix_box_relax.cpp: // initial box dimensions +fix_box_relax.cpp: // hydrostatic target pressure and deviatoric target stress +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp: // trigger virial computation on every iteration of minimizer +fix_box_relax.cpp: // compute energy, forces for each extra degree of freedom +fix_box_relax.cpp: // returned eng = PV must be in units of energy +fix_box_relax.cpp: // returned fextra must likewise be in units of energy +fix_box_relax.cpp: scale = domain->xprd/xprdinit; +fix_box_relax.cpp: if (p_flag[0]) scalex = domain->xprd/xprdinit; +fix_box_relax.cpp: if (p_flag[1]) scaley = domain->yprd/yprdinit; +fix_box_relax.cpp: if (p_flag[2]) scalez = domain->zprd/zprdinit; +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp: error->all(FLERR,"Attempt to push beyond stack limit in fix box/relax"); +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp: error->all(FLERR,"Attempt to pop empty stack in fix box/relax"); +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp: // if nreset_h0 > 0, reset reference box +fix_box_relax.cpp: // every nreset_h0 timesteps +fix_box_relax.cpp: // only needed for deviatoric external stress +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp: if (pstyle == ISO) alpha = vmax/fabs(hextra[0]); +fix_box_relax.cpp: if (p_flag[0]) alpha = MIN(alpha,vmax/fabs(hextra[0])); +fix_box_relax.cpp: if (p_flag[1]) alpha = MIN(alpha,vmax/fabs(hextra[1])); +fix_box_relax.cpp: if (p_flag[2]) alpha = MIN(alpha,vmax/fabs(hextra[2])); +fix_box_relax.cpp: if (p_flag[3]) alpha = MIN(alpha,vmax/fabs(hextra[3])); +fix_box_relax.cpp: if (p_flag[4]) alpha = MIN(alpha,vmax/fabs(hextra[4])); +fix_box_relax.cpp: if (p_flag[5]) alpha = MIN(alpha,vmax/fabs(hextra[5])); +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp: dilate the box and owned/ghost atoms around center of box +fix_box_relax.cpp:------------------------------------------------------------------------- */ +fix_box_relax.cpp: // rescale simulation box from linesearch starting point +fix_box_relax.cpp: // scale atom coords for all atoms or only for fix group atoms +fix_box_relax.cpp: // convert pertinent atoms and rigid bodies to lamda coords +fix_box_relax.cpp: // reset global and local box to new size/shape +fix_box_relax.cpp: domain->boxlo[i] = currentBoxLo0 + (currentBoxLo0 - fixedpoint[i])/domain->h[i]*ds[i]*h0[i]; +fix_box_relax.cpp: domain->boxhi[i] = currentBoxHi0 + (currentBoxHi0 - fixedpoint[i])/domain->h[i]*ds[i]*h0[i]; +fix_box_relax.cpp: error->all(FLERR,"Fix box/relax generated negative box length"); +fix_box_relax.cpp: // scale tilt factors with cell, if set +fix_box_relax.cpp: if (scaleyz) domain->yz = (domain->boxhi[2] - domain->boxlo[2])*h0[3]/h0[2]; +fix_box_relax.cpp: if (scalexz) domain->xz = (domain->boxhi[2] - domain->boxlo[2])*h0[4]/h0[2]; +fix_box_relax.cpp: if (scalexy) domain->xy = (domain->boxhi[1] - domain->boxlo[1])*h0[5]/h0[1]; +fix_box_relax.cpp: // convert pertinent atoms and rigid bodies back to box coords +fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ +fix_box_relax.cpp: double ave = 1.0/3.0 * (tensor[0] + tensor[1] + tensor[2]); +fix_box_relax.cpp: // switch order from xy-xz-yz to Voigt +fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ +fix_box_relax.cpp: // reset id_temp of pressure to new temperature ID +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:-----------------------------------------------------------------------*/ +fix_box_relax.cpp: // reset reference box dimensions +fix_box_relax.cpp: // compute target deviatoric stress tensor pdevmod +fix_box_relax.cpp: // Modify to account for off-diagonal terms +fix_box_relax.cpp: // These equations come from the stationarity relation: +fix_box_relax.cpp: // Pdev,sys = Pdev,targ*hinv^t*hdiag +fix_box_relax.cpp: // where: +fix_box_relax.cpp: // Pdev,sys is the system deviatoric stress tensor, +fix_box_relax.cpp: // Pdev,targ = pdeviatoric, effective target deviatoric stress +fix_box_relax.cpp: // hinv^t is the transpose of the inverse h tensor +fix_box_relax.cpp: // hdiag is the diagonal part of the h tensor +fix_box_relax.cpp: // compute symmetric sigma tensor +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:-----------------------------------------------------------------------*/ +fix_box_relax.cpp: // compute strain energy = 0.5*Tr(sigma*h*h^t) in energy units +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:-----------------------------------------------------------------------*/ +fix_box_relax.cpp: // [ 0 5 4 ] [ 0 5 4 ] [ 0 5 4 ] +fix_box_relax.cpp: // [ 5 1 3 ] = [ - 1 3 ] [ 5 1 3 ] +fix_box_relax.cpp: // [ 4 3 2 ] [ - - 2 ] [ 4 3 2 ] +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp:-----------------------------------------------------------------------*/ +fix_box_relax.cpp: if (pflagsum) p_hydro /= pflagsum; +fix_box_relax.cpp:/* ---------------------------------------------------------------------- +fix_box_relax.cpp: ---------------------------------------------------------------------- */ +fix_controller.cpp:/* ---------------------------------------------------------------------- +fix_controller.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_controller.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_controller.cpp:------------------------------------------------------------------------- */ +fix_controller.cpp:/* ---------------------------------------------------------------------- */ +fix_controller.cpp: // process variable arg +fix_controller.cpp: // setpoint arg +fix_controller.cpp: // control variable arg +fix_controller.cpp: // error check +fix_controller.cpp:/* ---------------------------------------------------------------------- */ +fix_controller.cpp:/* ---------------------------------------------------------------------- */ +fix_controller.cpp:/* ---------------------------------------------------------------------- */ +fix_controller.cpp: // set sampling time +fix_controller.cpp:/* ---------------------------------------------------------------------- */ +fix_controller.cpp: // current value of pv = invocation of compute,fix,variable +fix_controller.cpp: // compute/fix/variable may invoke computes so wrap with clear/add +fix_controller.cpp: // invoke compute if not previously invoked +fix_controller.cpp: // access fix field, guaranteed to be ready +fix_controller.cpp: // evaluate equal-style variable +fix_controller.cpp: // new control var = f(old value, current process var, setpoint) +fix_controller.cpp: // cv = cvold -kp*err -ki*sumerr -kd*deltaerr +fix_controller.cpp: // note: this deviates from standard notation, which is +fix_controller.cpp: // cv = kp*err +ki*sumerr +kd*deltaerr +fix_controller.cpp: // the difference is in the sign and the time integral +fix_controller.cpp: // 3 terms of PID equation +fix_controller.cpp: // reset control variable +fix_controller.cpp:/* ---------------------------------------------------------------------- */ +fix_controller.cpp:/* ---------------------------------------------------------------------- +fix_controller.cpp:------------------------------------------------------------------------- */ +fix.cpp:/* ---------------------------------------------------------------------- +fix.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix.cpp:------------------------------------------------------------------------- */ +fix.cpp:// allocate space for static class instance variable and initialize it +fix.cpp:/* ---------------------------------------------------------------------- */ +fix.cpp: // fix ID, group, and style +fix.cpp: // ID must be all alphanumeric chars or underscores +fix.cpp: // reasonable defaults +fix.cpp: // however, each fix that uses these values should explicitly set them +fix.cpp: // per-atom virial +fix.cpp: // set vflag_atom = 0 b/c some fixes grow vatom in grow_arrays() +fix.cpp: // which may occur outside of timestepping +fix.cpp: // KOKKOS per-fix data masks +fix.cpp:/* ---------------------------------------------------------------------- */ +fix.cpp:/* ---------------------------------------------------------------------- +fix.cpp:------------------------------------------------------------------------- */ +fix.cpp: if (strcmp(arg[iarg],"dynamic/dof") == 0) { +fix.cpp:/* ---------------------------------------------------------------------- +fix.cpp:------------------------------------------------------------------------- */ +fix.cpp: eflag_atom = eflag / 2; +fix.cpp: vflag_atom = vflag / 4; +fix.cpp: // reallocate per-atom arrays if necessary +fix.cpp: // zero accumulators +fix.cpp: // no global energy variable to zero (unlike pair,bond,angle,etc) +fix.cpp: // fixes tally it individually via fix_modify energy yes and compute_scalar() +fix.cpp:/* ---------------------------------------------------------------------- +fix.cpp:------------------------------------------------------------------------- */ +fix.cpp: vflag_atom = vflag / 4; +fix.cpp: // reallocate per-atom array if necessary +fix.cpp: // zero accumulators +fix.cpp:/* ---------------------------------------------------------------------- +fix.cpp: tally per-atom energy and global/per-atom virial into accumulators +fix.cpp: increment per-atom energy of each atom in list by 1/total fraction +fix.cpp: this method can be used when fix computes energy/forces in post_force() +fix.cpp:------------------------------------------------------------------------- */ +fix.cpp: double fraction = eng/total; +fix.cpp:/* ---------------------------------------------------------------------- +fix.cpp: increment global virial by n/total fraction +fix.cpp: increment per-atom virial of each atom in list by 1/total fraction +fix.cpp:------------------------------------------------------------------------- */ +fix.cpp: double fraction = n/total; +fix.cpp: double fraction = 1.0/total; +fix_deform.cpp:/* ---------------------------------------------------------------------- +fix_deform.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_deform.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_deform.cpp:------------------------------------------------------------------------- */ +fix_deform.cpp:/* ---------------------------------------------------------------------- +fix_deform.cpp:------------------------------------------------------------------------- */ +fix_deform.cpp:// same as domain.cpp, fix_nvt_sllod.cpp, compute_temp_deform.cpp +fix_deform.cpp:/* ---------------------------------------------------------------------- */ +fix_deform.cpp: // set defaults +fix_deform.cpp: // parse arguments +fix_deform.cpp: // read options from end of input line +fix_deform.cpp: // no x remap effectively moves atoms within box, so set restart_pbc +fix_deform.cpp: // setup dimflags used by other classes to check for volume-change conflicts +fix_deform.cpp: // no tensile deformation on shrink-wrapped dims +fix_deform.cpp: // b/c shrink wrap will change box-length +fix_deform.cpp: // no tilt deformation on shrink-wrapped 2nd dim +fix_deform.cpp: // b/c shrink wrap will change tilt factor in domain::reset_box() +fix_deform.cpp: // apply scaling to FINAL,DELTA,VEL,WIGGLE since they have dist/vel units +fix_deform.cpp: // for 3,4,5: scaling is in 1st dimension, e.g. x for xz +fix_deform.cpp: // for VOLUME, setup links to other dims +fix_deform.cpp: // fixed, dynamic1, dynamic2 +fix_deform.cpp: // set varflag +fix_deform.cpp: // set initial values at time fix deform is issued +fix_deform.cpp: // reneighboring only forced if flips can occur due to shape changes +fix_deform.cpp:/* ---------------------------------------------------------------------- */ +fix_deform.cpp: // reset domain's h_rate = 0.0, since this fix may have made it non-zero +fix_deform.cpp:/* ---------------------------------------------------------------------- */ +fix_deform.cpp:/* ---------------------------------------------------------------------- */ +fix_deform.cpp: // error if more than one fix deform +fix_deform.cpp: // domain, fix nvt/sllod, compute temp/deform only work on single h_rate +fix_deform.cpp: // Kspace setting +fix_deform.cpp: // elapsed time for entire simulation, including multiple runs if defined +fix_deform.cpp: // check variables for VARIABLE style +fix_deform.cpp: // set start/stop values for box size and shape +fix_deform.cpp: // if single run, start is current values +fix_deform.cpp: // if multiple runs enabled via run start/stop settings, +fix_deform.cpp: // start is value when fix deform was issued +fix_deform.cpp: // if VARIABLE or NONE, no need to set +fix_deform.cpp: 0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: 0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: // compute min/max for WIGGLE = extrema tilt factor will ever reach +fix_deform.cpp: set[i].amplitude*sin(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: set[i].amplitude*sin(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: set[i].amplitude*sin(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: set[i].amplitude*sin(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: // if using tilt TRATE, then initial tilt must be non-zero +fix_deform.cpp: // if yz changes and will cause box flip, then xy cannot be changing +fix_deform.cpp: // yz = [3], xy = [5] +fix_deform.cpp: // this is b/c the flips would induce continuous changes in xz +fix_deform.cpp: // in order to keep the edge vectors of the flipped shape matrix +fix_deform.cpp: // an integer combination of the edge vectors of the unflipped shape matrix +fix_deform.cpp: // VARIABLE for yz is error, since no way to calculate if box flip occurs +fix_deform.cpp: // WIGGLE lo/hi flip test is on min/max oscillation limit, not tilt_stop +fix_deform.cpp: // only trigger actual errors if flipflag is set +fix_deform.cpp: if (lo/(set[1].hi_start-set[1].lo_start) < -0.5 || +fix_deform.cpp: hi/(set[1].hi_start-set[1].lo_start) > 0.5) flag = 1; +fix_deform.cpp: if (lo/(set[1].hi_stop-set[1].lo_stop) < -0.5 || +fix_deform.cpp: hi/(set[1].hi_stop-set[1].lo_stop) > 0.5) flag = 1; +fix_deform.cpp: // set domain->h_rate values for use by domain and other fixes/computes +fix_deform.cpp: // initialize all rates to 0.0 +fix_deform.cpp: // cannot set here for TRATE,VOLUME,WIGGLE,VARIABLE since not constant +fix_deform.cpp: dlo_dt = (set[i].lo_stop - set[i].lo_start) / delt; +fix_deform.cpp: dhi_dt = (set[i].hi_stop - set[i].hi_start) / delt; +fix_deform.cpp: h_rate[i] = (set[i].tilt_stop - set[i].tilt_start) / delt; +fix_deform.cpp: // detect if any rigid fixes exist so rigid bodies can be rescaled +fix_deform.cpp: // rfix[] = indices to each fix rigid +fix_deform.cpp:/* ---------------------------------------------------------------------- +fix_deform.cpp:------------------------------------------------------------------------- */ +fix_deform.cpp:/* ---------------------------------------------------------------------- */ +fix_deform.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_deform.cpp: // wrap variable evaluations with clear/add +fix_deform.cpp: // set new box size +fix_deform.cpp: // for NONE, target is current box size +fix_deform.cpp: // for TRATE, set target directly based on current time, also set h_rate +fix_deform.cpp: // for WIGGLE, set target directly based on current time, also set h_rate +fix_deform.cpp: // for VARIABLE, set target directly via variable eval, also set h_rate +fix_deform.cpp: // for others except VOLUME, target is linear value between start and stop +fix_deform.cpp: 0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: 0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: h_rate[i] = TWOPI/set[i].tperiod * set[i].amplitude * +fix_deform.cpp: cos(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: // set new box size for VOLUME dims that are linked to other dims +fix_deform.cpp: // NOTE: still need to set h_rate for these dims +fix_deform.cpp: 0.5*(set[i].vol_start / +fix_deform.cpp: set[set[i].dynamic1].lo_target) / +fix_deform.cpp: 0.5*(set[i].vol_start / +fix_deform.cpp: set[set[i].dynamic1].lo_target) / +fix_deform.cpp: 0.5*(set[i].vol_start / +fix_deform.cpp: set[set[i].dynamic1].lo_target) / +fix_deform.cpp: 0.5*(set[i].vol_start / +fix_deform.cpp: set[set[i].dynamic1].lo_target) / +fix_deform.cpp: 0.5*sqrt(set[i].vol_start / +fix_deform.cpp: set[set[i].dynamic1].lo_target) / +fix_deform.cpp: 0.5*sqrt(set[i].vol_start / +fix_deform.cpp: set[set[i].dynamic1].lo_target) / +fix_deform.cpp: // for triclinic, set new box shape +fix_deform.cpp: // for NONE, target is current tilt +fix_deform.cpp: // for TRATE, set target directly based on current time. also set h_rate +fix_deform.cpp: // for WIGGLE, set target directly based on current time. also set h_rate +fix_deform.cpp: // for VARIABLE, set target directly via variable eval. also set h_rate +fix_deform.cpp: // for other styles, target is linear value between start and stop values +fix_deform.cpp: set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: h_rate[i] = TWOPI/set[i].tperiod * set[i].amplitude * +fix_deform.cpp: cos(TWOPI*delt/set[i].tperiod); +fix_deform.cpp: // tilt_target can be large positive or large negative value +fix_deform.cpp: // add/subtract box lengths until tilt_target is closest to current value +fix_deform.cpp: double current = h[i]/h[idenom]; +fix_deform.cpp: while (set[i].tilt_target/denom - current > 0.0) +fix_deform.cpp: while (set[i].tilt_target/denom - current < 0.0) +fix_deform.cpp: if (fabs(set[i].tilt_target/denom - 1.0 - current) < +fix_deform.cpp: fabs(set[i].tilt_target/denom - current)) +fix_deform.cpp: // if any tilt ratios exceed 0.5, set flip = 1 and compute new tilt values +fix_deform.cpp: // do not flip in x or y if non-periodic (can tilt but not flip) +fix_deform.cpp: // this is b/c the box length would be changed (dramatically) by flip +fix_deform.cpp: // if yz tilt exceeded, adjust C vector by one B vector +fix_deform.cpp: // if xz tilt exceeded, adjust C vector by one A vector +fix_deform.cpp: // if xy tilt exceeded, adjust B vector by one A vector +fix_deform.cpp: // check yz first since it may change xz, then xz check comes after +fix_deform.cpp: // flip is performed on next timestep, before reneighboring in pre-exchange() +fix_deform.cpp: double xprdinv = 1.0 / xprd; +fix_deform.cpp: double yprdinv = 1.0 / yprd; +fix_deform.cpp: // convert atoms and rigid bodies to lamda coords +fix_deform.cpp: // reset global and local box to new size/shape +fix_deform.cpp: // only if deform fix is controlling the dimension +fix_deform.cpp: // convert atoms and rigid bodies back to box coords +fix_deform.cpp: // redo KSpace coeffs since box has changed +fix_deform.cpp:/* ---------------------------------------------------------------------- */ +fix_deform.cpp:/* ---------------------------------------------------------------------- +fix_deform.cpp:------------------------------------------------------------------------- */ +fix_deprecated.cpp:/* ---------------------------------------------------------------------- +fix_deprecated.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_deprecated.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_deprecated.cpp:------------------------------------------------------------------------- */ +fix_deprecated.cpp:/* ---------------------------------------------------------------------- */ +fix_deprecated.cpp: if (strncmp(style,"ave/spatial",11) == 0) { +fix_deprecated.cpp: "NOTE: The fix styles 'ave/spatial' and 'ave/spatial/sphere' have been replaced\n" +fix_deprecated.cpp: "by the more general fix ave/chunk and compute chunk/atom commands.\n" +fix_deprecated.cpp: "All ave/spatial and ave/spatial/sphere functionality is available in these\n" +fix_deprecated.cpp: "new commands. These ave/spatial keywords & options are part of fix ave/chunk:\n" +fix_deprecated.cpp: "These ave/spatial keywords & options for binning are part of compute chunk/atom:\n" +fix_drag.cpp:/* ---------------------------------------------------------------------- +fix_drag.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_drag.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_drag.cpp:------------------------------------------------------------------------- */ +fix_drag.cpp:/* ---------------------------------------------------------------------- */ +fix_drag.cpp:/* ---------------------------------------------------------------------- */ +fix_drag.cpp:/* ---------------------------------------------------------------------- */ +fix_drag.cpp:/* ---------------------------------------------------------------------- */ +fix_drag.cpp:/* ---------------------------------------------------------------------- */ +fix_drag.cpp: // apply drag force to atoms in group of magnitude f_mag +fix_drag.cpp: // apply in direction (r-r0) if atom is further than delta away +fix_drag.cpp: prefactor = f_mag/r; +fix_drag.cpp:/* ---------------------------------------------------------------------- */ +fix_drag.cpp:/* ---------------------------------------------------------------------- +fix_drag.cpp:------------------------------------------------------------------------- */ +fix_drag.cpp: // only sum across procs one time +fix_dt_reset.cpp:/* ---------------------------------------------------------------------- +fix_dt_reset.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_dt_reset.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_dt_reset.cpp:------------------------------------------------------------------------- */ +fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ +fix_dt_reset.cpp: if (narg < 7) error->all(FLERR,"Illegal fix dt/reset command"); +fix_dt_reset.cpp: // set time_depend, else elapsed time accumulation can be messed up +fix_dt_reset.cpp: if (nevery <= 0) error->all(FLERR,"Illegal fix dt/reset command"); +fix_dt_reset.cpp: if (minbound && tmin < 0.0) error->all(FLERR,"Illegal fix dt/reset command"); +fix_dt_reset.cpp: if (maxbound && tmax < 0.0) error->all(FLERR,"Illegal fix dt/reset command"); +fix_dt_reset.cpp: error->all(FLERR,"Illegal fix dt/reset command"); +fix_dt_reset.cpp: if (xmax <= 0.0) error->all(FLERR,"Illegal fix dt/reset command"); +fix_dt_reset.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix dt/reset command"); +fix_dt_reset.cpp: else error->all(FLERR,"Illegal fix dt/reset command"); +fix_dt_reset.cpp: } else error->all(FLERR,"Illegal fix dt/reset command"); +fix_dt_reset.cpp: // setup scaling, based on xlattice parameter +fix_dt_reset.cpp: // initializations +fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ +fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ +fix_dt_reset.cpp: // set rRESPA flag +fix_dt_reset.cpp: // check for DCD or XTC dumps +fix_dt_reset.cpp: "Dump dcd/xtc timestamp may be wrong with fix dt/reset"); +fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ +fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ +fix_dt_reset.cpp: // compute vmax and amax of any atom in group +fix_dt_reset.cpp: if (rmass) massinv = 1.0/rmass[i]; +fix_dt_reset.cpp: else massinv = 1.0/mass[type[i]]; +fix_dt_reset.cpp: if (vsq > 0.0) dtv = xmax/sqrt(vsq); +fix_dt_reset.cpp: if (fsq > 0.0) dtf = sqrt(2.0*xmax/(ftm2v*sqrt(fsq)*massinv)); +fix_dt_reset.cpp: if (delr > xmax) dt *= xmax/delr; +fix_dt_reset.cpp: // if timestep didn't change, just return +fix_dt_reset.cpp: // else reset update->dt and other classes that depend on it +fix_dt_reset.cpp: // rRESPA, pair style, fixes +fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ +fix_enforce2d.cpp:/* ---------------------------------------------------------------------- +fix_enforce2d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_enforce2d.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_enforce2d.cpp:------------------------------------------------------------------------- */ +fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ +fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ +fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ +fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ +fix_enforce2d.cpp: // list of fixes with enforce2d methods +fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ +fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ +fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ +fix_enforce2d.cpp: // for systems with omega/angmom/torque, zero x and y components +fix_enforce2d.cpp: // invoke other fixes that enforce 2d +fix_enforce2d.cpp: // fix rigid variants +fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ +fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_external.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- */ +fix_external.cpp: if (strcmp(arg[3],"pf/callback") == 0) { +fix_external.cpp: } else if (strcmp(arg[3],"pf/array") == 0) { +fix_external.cpp: // perform initial allocation of atom-based array +fix_external.cpp: // register with Atom class +fix_external.cpp:/* ---------------------------------------------------------------------- */ +fix_external.cpp: // unregister callbacks to this fix from Atom class +fix_external.cpp:/* ---------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- */ +fix_external.cpp:/* --------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- */ +fix_external.cpp: // invoke the callback in driver program +fix_external.cpp: // it will fill fexternal with forces +fix_external.cpp: // add forces from fexternal to atoms in group +fix_external.cpp:/* ---------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_external.cpp:/* ---------------------------------------------------------------------- +fix_external.cpp:------------------------------------------------------------------------- */ +fix_force_spin.cpp:/* ---------------------------------------------------------------------- +fix_force_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_force_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_force_spin.cpp:------------------------------------------------------------------------- */ +fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_force_spin.cpp: // 7 arguments for a force/spin fix command: +fix_force_spin.cpp: //(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) +fix_force_spin.cpp: //Magnetic interactions only coded for cartesian coordinates +fix_force_spin.cpp: } else error->all(FLERR,"Illegal fix force/spin command"); +fix_force_spin.cpp: degree2rad = MY_PI/180.0; +fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_force_spin.cpp: double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) +fix_force_spin.cpp: double mub = 5.78901e-5; //in eV/T +fix_force_spin.cpp: double gyro = mub/hbar; //in rad.THz/T +fix_force_spin.cpp: H_field *= gyro; //in rad.THz +fix_force_spin.cpp: Ka /= hbar; //in rad.THz +fix_force_spin.cpp: // check variables +fix_force_spin.cpp: // set magnetic field components once and for all +fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_force_spin.cpp: // update gravity due to variables +fix_force_spin.cpp: set_magneticforce(); //Update value of the mag. field if time-dependent +fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_force_spin.cpp://No acceleration for magnetic EOM, only a "magnetic force" +fix_force_spin.cpp:/* ---------------------------------------------------------------------- +fix_force_spin.cpp:------------------------------------------------------------------------- */ +fix_force_spin.cpp: // only sum across procs one time +fix_gravity.cpp:/* ---------------------------------------------------------------------- +fix_gravity.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_gravity.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_gravity.cpp:------------------------------------------------------------------------- */ +fix_gravity.cpp:/* ---------------------------------------------------------------------- */ +fix_gravity.cpp: degree2rad = MY_PI/180.0; +fix_gravity.cpp:/* ---------------------------------------------------------------------- */ +fix_gravity.cpp:/* ---------------------------------------------------------------------- */ +fix_gravity.cpp:/* ---------------------------------------------------------------------- */ +fix_gravity.cpp: // check variables +fix_gravity.cpp: // set gravity components once and for all +fix_gravity.cpp:/* ---------------------------------------------------------------------- */ +fix_gravity.cpp:/* ---------------------------------------------------------------------- */ +fix_gravity.cpp: // update gravity due to variables +fix_gravity.cpp:/* ---------------------------------------------------------------------- */ +fix_gravity.cpp:/* ---------------------------------------------------------------------- */ +fix_gravity.cpp: xgrav = xdir/length; +fix_gravity.cpp: ygrav = ydir/length; +fix_gravity.cpp: zgrav = zdir/length; +fix_gravity.cpp: xgrav = xdir/length; +fix_gravity.cpp: ygrav = ydir/length; +fix_gravity.cpp:/* ---------------------------------------------------------------------- +fix_gravity.cpp:------------------------------------------------------------------------- */ +fix_gravity.cpp: // only sum across procs one time +fix_group.cpp:/* ---------------------------------------------------------------------- +fix_group.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_group.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_group.cpp:------------------------------------------------------------------------- */ +fix_group.cpp:/* ---------------------------------------------------------------------- */ +fix_group.cpp: // dgroupbit = bitmask of dynamic group +fix_group.cpp: // group ID is last part of fix ID +fix_group.cpp: // process optional args +fix_group.cpp:/* ---------------------------------------------------------------------- */ +fix_group.cpp:/* ---------------------------------------------------------------------- */ +fix_group.cpp:/* ---------------------------------------------------------------------- */ +fix_group.cpp: // parent group cannot be dynamic +fix_group.cpp: // else order of FixGroup fixes would matter +fix_group.cpp: // set current indices for region and variable +fix_group.cpp: // warn if any FixGroup is not at tail end of all post_integrate fixes +fix_group.cpp:/* ---------------------------------------------------------------------- +fix_group.cpp:------------------------------------------------------------------------- */ +fix_group.cpp:/* ---------------------------------------------------------------------- */ +fix_group.cpp: // only assign atoms to group on steps that are multiples of nevery +fix_group.cpp:/* ---------------------------------------------------------------------- */ +fix_group.cpp:/* ---------------------------------------------------------------------- */ +fix_group.cpp: // invoke atom-style variable if defined +fix_group.cpp: memory->create(var,nlocal,"fix/group:varvalue"); +fix_group.cpp: // update region in case it has a variable dependence or is dynamic +fix_group.cpp: // set mask for each atom +fix_group.cpp: // only in group if in parent group, in region, variable is non-zero +fix_group.cpp: // if compute, fix, etc needs updated masks of ghost atoms, +fix_group.cpp: // it must do forward_comm() to update them +fix_halt.cpp:/* ---------------------------------------------------------------------- +fix_halt.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_halt.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_halt.cpp:------------------------------------------------------------------------- */ +fix_halt.cpp:/* ---------------------------------------------------------------------- */ +fix_halt.cpp: // comparison args +fix_halt.cpp: // parse optional args +fix_halt.cpp: // add nfirst to all computes that store invocation times +fix_halt.cpp: // since don't know a priori which are invoked via variables by this fix +fix_halt.cpp: // once in end_of_step() can set timestep for ones actually invoked +fix_halt.cpp: const bigint nfirst = (update->ntimestep/nevery)*nevery + nevery; +fix_halt.cpp:/* ---------------------------------------------------------------------- */ +fix_halt.cpp:/* ---------------------------------------------------------------------- */ +fix_halt.cpp:/* ---------------------------------------------------------------------- */ +fix_halt.cpp: // set ivar from current variable list +fix_halt.cpp: // settings used by TLIMIT +fix_halt.cpp: nextstep = (update->ntimestep/nevery)*nevery + nevery; +fix_halt.cpp:/* ---------------------------------------------------------------------- */ +fix_halt.cpp: // variable evaluation may invoke computes so wrap with clear/add +fix_halt.cpp: // check if halt is triggered, else just return +fix_halt.cpp: // hard halt -> exit LAMMPS +fix_halt.cpp: // soft/continue halt -> trigger timer to break from run loop +fix_halt.cpp: // print message with ID of fix halt in case multiple instances +fix_halt.cpp:/* ---------------------------------------------------------------------- +fix_halt.cpp:------------------------------------------------------------------------- */ +fix_halt.cpp: // continue halt -> subsequent runs are allowed +fix_halt.cpp:/* ---------------------------------------------------------------------- +fix_halt.cpp:------------------------------------------------------------------------- */ +fix_halt.cpp:/* ---------------------------------------------------------------------- +fix_halt.cpp: first project to 1/2 the run time, thereafter to end of run +fix_halt.cpp:------------------------------------------------------------------------- */ +fix_halt.cpp: static_cast (tratio*value/cpu * elapsed); +fix_halt.cpp: nextstep = (final/nevery)*nevery + nevery; +fix_heat.cpp:/* ---------------------------------------------------------------------- +fix_heat.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_heat.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_heat.cpp:------------------------------------------------------------------------- */ +fix_heat.cpp:/* ---------------------------------------------------------------------- +fix_heat.cpp:------------------------------------------------------------------------- */ +fix_heat.cpp:/* ---------------------------------------------------------------------- */ +fix_heat.cpp: // optional args +fix_heat.cpp:/* ---------------------------------------------------------------------- */ +fix_heat.cpp:/* ---------------------------------------------------------------------- */ +fix_heat.cpp:/* ---------------------------------------------------------------------- */ +fix_heat.cpp: // set index and check validity of region +fix_heat.cpp: // check variable +fix_heat.cpp: // cannot have 0 atoms in group +fix_heat.cpp:/* ---------------------------------------------------------------------- */ +fix_heat.cpp: // reallocate per-atom arrays if necessary +fix_heat.cpp: // evaluate variable +fix_heat.cpp: // vcm = center-of-mass velocity of scaled atoms +fix_heat.cpp: // add heat via scale factor on velocities for CONSTANT and EQUAL cases +fix_heat.cpp: // scale = velocity scale factor to accomplish eflux change in energy +fix_heat.cpp: // vsub = velocity subtracted from each atom to preserve momentum +fix_heat.cpp: // overall KE cannot go negative +fix_heat.cpp: (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); +fix_heat.cpp: // add heat via per-atom scale factor on velocities for ATOM case +fix_heat.cpp: // vscale = velocity scale factor to accomplish eflux change in energy +fix_heat.cpp: // vsub = velocity subtracted from each atom to preserve momentum +fix_heat.cpp: // KE of an atom cannot go negative +fix_heat.cpp: (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); +fix_heat.cpp: vsub[0] /= masstotal; +fix_heat.cpp: vsub[1] /= masstotal; +fix_heat.cpp: vsub[2] /= masstotal; +fix_heat.cpp: (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); +fix_heat.cpp: vsub[0] /= masstotal; +fix_heat.cpp: vsub[1] /= masstotal; +fix_heat.cpp: vsub[2] /= masstotal; +fix_heat.cpp:/* ---------------------------------------------------------------------- */ +fix_heat.cpp: else average_scale = scale_sum_all/static_cast(ncount_all); +fix_heat.cpp:/* ---------------------------------------------------------------------- +fix_heat.cpp:------------------------------------------------------------------------- */ +fix_indent.cpp:/* ---------------------------------------------------------------------- +fix_indent.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_indent.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_indent.cpp:------------------------------------------------------------------------- */ +fix_indent.cpp:/* ---------------------------------------------------------------------- +fix_indent.cpp:------------------------------------------------------------------------- */ +fix_indent.cpp:/* ---------------------------------------------------------------------- */ +fix_indent.cpp: k3 = k/3.0; +fix_indent.cpp: // read options from end of input line +fix_indent.cpp: // setup scaling +fix_indent.cpp: // apply scaling factors to geometry +fix_indent.cpp:/* ---------------------------------------------------------------------- */ +fix_indent.cpp:/* ---------------------------------------------------------------------- */ +fix_indent.cpp:/* ---------------------------------------------------------------------- */ +fix_indent.cpp:/* ---------------------------------------------------------------------- */ +fix_indent.cpp:/* ---------------------------------------------------------------------- */ +fix_indent.cpp:/* ---------------------------------------------------------------------- */ +fix_indent.cpp: // indenter values, 0 = energy, 1-3 = force components +fix_indent.cpp: // wrap variable evaluations with clear/add +fix_indent.cpp: // spherical indenter +fix_indent.cpp: // ctr = current indenter center +fix_indent.cpp: // remap into periodic box +fix_indent.cpp: fx = delx*fmag/r; +fix_indent.cpp: fy = dely*fmag/r; +fix_indent.cpp: fz = delz*fmag/r; +fix_indent.cpp: // cylindrical indenter +fix_indent.cpp: // ctr = current indenter axis +fix_indent.cpp: // remap into periodic box +fix_indent.cpp: // 3rd coord is just near box for remap(), since isn't used +fix_indent.cpp: fx = delx*fmag/r; +fix_indent.cpp: fy = dely*fmag/r; +fix_indent.cpp: fz = delz*fmag/r; +fix_indent.cpp: // planar indenter +fix_indent.cpp: // plane = current plane position +fix_indent.cpp:/* ---------------------------------------------------------------------- */ +fix_indent.cpp:/* ---------------------------------------------------------------------- */ +fix_indent.cpp:/* ---------------------------------------------------------------------- +fix_indent.cpp:------------------------------------------------------------------------- */ +fix_indent.cpp: // only sum across procs one time +fix_indent.cpp:/* ---------------------------------------------------------------------- +fix_indent.cpp:------------------------------------------------------------------------- */ +fix_indent.cpp: // only sum across procs one time +fix_indent.cpp:/* ---------------------------------------------------------------------- +fix_indent.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_langevin.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp:#define SINERTIA 0.4 // moment of inertia prefactor for sphere +fix_langevin.cpp:#define EINERTIA 0.2 // moment of inertia prefactor for ellipsoid +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp: // initialize Marsaglia RNG with processor-unique seed +fix_langevin.cpp: // allocate per-type arrays for force prefactors +fix_langevin.cpp: // optional args +fix_langevin.cpp: // set temperature = NULL, user can override via fix_modify if wants bias +fix_langevin.cpp: // flangevin is unallocated until first call to setup() +fix_langevin.cpp: // compute_scalar checks for this and returns 0.0 +fix_langevin.cpp: // if flangevin_allocated is not set +fix_langevin.cpp: // setup atom-based array for franprev +fix_langevin.cpp: // register with Atom class +fix_langevin.cpp: // no need to set peratom_flag, b/c data is for internal use only +fix_langevin.cpp: // initialize franprev to zero +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp: // check variable +fix_langevin.cpp: // if oflag or ascale set, check that all group particles are finite-size +fix_langevin.cpp: // set force prefactors +fix_langevin.cpp: gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; +fix_langevin.cpp: sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / +fix_langevin.cpp: gfactor1[i] *= 1.0/ratio[i]; +fix_langevin.cpp: gfactor2[i] *= 1.0/sqrt(ratio[i]); +fix_langevin.cpp: if (gjfflag) gjffac = 1.0/(1.0+update->dt/2.0/t_period); +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp: // enumerate all 2^6 possibilities for template parameters +fix_langevin.cpp: // this avoids testing them inside inner loop: +fix_langevin.cpp: // TSTYLEATOM, GJF, TALLY, BIAS, RMASS, ZERO +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp: // apply damping and thermostat to atoms in group +fix_langevin.cpp: // for Tp_TSTYLEATOM: +fix_langevin.cpp: // use per-atom per-coord target temperature +fix_langevin.cpp: // for Tp_GJF: +fix_langevin.cpp: // use Gronbech-Jensen/Farago algorithm +fix_langevin.cpp: // else use regular algorithm +fix_langevin.cpp: // for Tp_TALLY: +fix_langevin.cpp: // store drag plus random forces in flangevin[nlocal][3] +fix_langevin.cpp: // for Tp_BIAS: +fix_langevin.cpp: // calculate temperature since some computes require temp +fix_langevin.cpp: // computed on current nlocal atoms to remove bias +fix_langevin.cpp: // test v = 0 since some computes mask non-participating atoms via v = 0 +fix_langevin.cpp: // and added force has extra term not multiplied by v = 0 +fix_langevin.cpp: // for Tp_RMASS: +fix_langevin.cpp: // use per-atom masses +fix_langevin.cpp: // else use per-type masses +fix_langevin.cpp: // for Tp_ZERO: +fix_langevin.cpp: // sum random force over all atoms in group +fix_langevin.cpp: // subtract sum/count from each atom in group +fix_langevin.cpp: // reallocate flangevin if necessary +fix_langevin.cpp: gamma1 = -rmass[i] / t_period / ftm2v; +fix_langevin.cpp: gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; +fix_langevin.cpp: gamma1 *= 1.0/ratio[type[i]]; +fix_langevin.cpp: gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; +fix_langevin.cpp: // set total force to zero +fix_langevin.cpp: fsumall[0] /= count; +fix_langevin.cpp: fsumall[1] /= count; +fix_langevin.cpp: fsumall[2] /= count; +fix_langevin.cpp: // thermostat omega and angmom +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_langevin.cpp: // if variable temp, evaluate variable, wrap with clear/add +fix_langevin.cpp: // reallocate tforce array if necessary +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp: // rescale gamma1/gamma2 by 10/3 & sqrt(10/3) for spherical particles +fix_langevin.cpp: // does not affect rotational thermosatting +fix_langevin.cpp: // gives correct rotational diffusivity behavior +fix_langevin.cpp: double tendivthree = 10.0/3.0; +fix_langevin.cpp: gamma1 = -tendivthree*inertiaone / t_period / ftm2v; +fix_langevin.cpp: gamma2 = sqrt(inertiaone) * sqrt(80.0*boltz/t_period/dt/mvv2e) / ftm2v; +fix_langevin.cpp: gamma1 *= 1.0/ratio[type[i]]; +fix_langevin.cpp: gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp: // rescale gamma1/gamma2 by ascale for aspherical particles +fix_langevin.cpp: // does not affect rotational thermosatting +fix_langevin.cpp: // gives correct rotational diffusivity behavior if (nearly) spherical +fix_langevin.cpp: // any value will be incorrect for rotational diffusivity if aspherical +fix_langevin.cpp: gamma1 = -ascale / t_period / ftm2v; +fix_langevin.cpp: gamma2 = sqrt(ascale*24.0*boltz/t_period/dt/mvv2e) / ftm2v; +fix_langevin.cpp: gamma1 *= 1.0/ratio[type[i]]; +fix_langevin.cpp: gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp: sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / +fix_langevin.cpp: gfactor2[i] *= 1.0/sqrt(ratio[i]); +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin.cpp: // capture the very first energy transfer to thermal reservoir +fix_langevin.cpp: // convert midstep energy back to previous fullstep energy +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin.cpp:/* ---------------------------------------------------------------------- +fix_langevin.cpp:------------------------------------------------------------------------- */ +fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- +fix_langevin_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_langevin_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_langevin_spin.cpp:------------------------------------------------------------------------- */ +fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- +fix_langevin_spin.cpp:------------------------------------------------------------------------- */ +fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin_spin.cpp: if (narg != 7) error->all(FLERR,"Illegal fix langevin/spin command"); +fix_langevin_spin.cpp: if (alpha_t < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); +fix_langevin_spin.cpp: if (alpha_l < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); +fix_langevin_spin.cpp: if (seed <= 0) error->all(FLERR,"Illegal fix langevin/spin seed must be > 0"); +fix_langevin_spin.cpp: // initialize Marsaglia RNG with processor-unique seed +fix_langevin_spin.cpp: //random = new RanMars(lmp,seed + comm->me); +fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin_spin.cpp: // warn if any fix comes after this one +fix_langevin_spin.cpp: if (strcmp("force/spin",modify->fix[i]->style)==0) flag_force = MAX(flag_force,i); +fix_langevin_spin.cpp: if (strcmp("langevin/spin",modify->fix[i]->style)==0) flag_lang = i; +fix_langevin_spin.cpp: if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin should come after all other spin fixes"); +fix_langevin_spin.cpp: Gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); +fix_langevin_spin.cpp: double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) +fix_langevin_spin.cpp: D = (MY_2PI*Gil_factor*kb*temp)/hbar/dts; +fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_langevin_spin.cpp: // add the damping to the effective field of each spin +fix_langevin_spin.cpp: cpx = fmy*sz - fmz*sy;//Computing cross product +fix_langevin_spin.cpp: fmx -= alpha_t*cpx;//Taking the damping value away +fix_langevin_spin.cpp: //apply thermal effects adding random fields to fm +fix_langevin_spin.cpp: rx = sigma*random->gaussian();//Drawing random distributions +fix_langevin_spin.cpp: fm[i][0] += rx;//Adding random field +fix_langevin_spin.cpp: fm[i][0] *= Gil_factor;//Multiplying by Gilbert's prefactor +fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_lineforce.cpp:/* ---------------------------------------------------------------------- +fix_lineforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_lineforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_lineforce.cpp:------------------------------------------------------------------------- */ +fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ +fix_lineforce.cpp: xdir /= len; +fix_lineforce.cpp: ydir /= len; +fix_lineforce.cpp: zdir /= len; +fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ +fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ +fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ +fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ +fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ +fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_minimize.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- */ +fix_minimize.cpp: // register callback to this fix from Atom class +fix_minimize.cpp: // don't perform initial allocation here, must wait until add_vector() +fix_minimize.cpp:/* ---------------------------------------------------------------------- */ +fix_minimize.cpp: // unregister callbacks to this fix from Atom class +fix_minimize.cpp: // delete locally stored data +fix_minimize.cpp:/* ---------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp: allocate/initialize memory for a new vector with N elements per atom +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_minimize.cpp:/* ---------------------------------------------------------------------- +fix_minimize.cpp:------------------------------------------------------------------------- */ +fix_momentum.cpp:/* ---------------------------------------------------------------------- +fix_momentum.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_momentum.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_momentum.cpp:------------------------------------------------------------------------- */ +fix_momentum.cpp:/* ---------------------------------------------------------------------- +fix_momentum.cpp:------------------------------------------------------------------------- */ +fix_momentum.cpp:/* ---------------------------------------------------------------------- */ +fix_momentum.cpp:/* ---------------------------------------------------------------------- */ +fix_momentum.cpp:/* ---------------------------------------------------------------------- */ +fix_momentum.cpp:/* ---------------------------------------------------------------------- */ +fix_momentum.cpp: // do nothing is group is empty, i.e. mass is zero; +fix_momentum.cpp: // compute kinetic energy before momentum removal, if needed +fix_momentum.cpp: // adjust velocities by vcm to zero linear momentum +fix_momentum.cpp: // only adjust a component if flag is set +fix_momentum.cpp: // adjust velocities to zero omega +fix_momentum.cpp: // vnew_i = v_i - w x r_i +fix_momentum.cpp: // must use unwrapped coords to compute r_i correctly +fix_momentum.cpp: // compute kinetic energy after momentum removal, if needed +fix_momentum.cpp: if (ekin_new != 0.0) factor = sqrt(ekin_old/ekin_new); +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_move.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:#define INERTIA 0.2 // moment of inertia prefactor for ellipsoid +fix_move.cpp:/* ---------------------------------------------------------------------- */ +fix_move.cpp: // parse args +fix_move.cpp: // optional args +fix_move.cpp: // error checks and warnings +fix_move.cpp: // setup scaling and apply scaling factors to velocity & amplitude +fix_move.cpp: // set omega_rotate from period +fix_move.cpp: if (mstyle == WIGGLE || mstyle == ROTATE) omega_rotate = MY_2PI / period; +fix_move.cpp: // runit = unit vector along rotation axis +fix_move.cpp: runit[0] = axis[0]/len; +fix_move.cpp: runit[1] = axis[1]/len; +fix_move.cpp: runit[2] = axis[2]/len; +fix_move.cpp: // set flags for extra attributes particles may store +fix_move.cpp: // relevant extra attributes = omega, angmom, theta, quat +fix_move.cpp: // perform initial allocation of atom-based array +fix_move.cpp: // register with Atom class +fix_move.cpp: // AtomVec pointers to retrieve per-atom storage of extra quantities +fix_move.cpp: // xoriginal = initial unwrapped positions of atoms +fix_move.cpp: // toriginal = initial theta of lines +fix_move.cpp: // qoriginal = initial quat of extended particles +fix_move.cpp: // nrestart = size of per-atom restart data +fix_move.cpp: // nrestart = 1 + xorig + torig + qorig +fix_move.cpp: // time origin for movement = current timestep +fix_move.cpp:/* ---------------------------------------------------------------------- */ +fix_move.cpp: // unregister callbacks to this fix from Atom class +fix_move.cpp: // delete locally stored arrays +fix_move.cpp:/* ---------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- */ +fix_move.cpp: // set indices and style of all variables +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp: // for linear: X = X0 + V*dt +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: // for wiggle: X = X0 + A sin(w*dt) +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: // for rotate by right-hand rule around omega: +fix_move.cpp: // P = point = vector = point of rotation +fix_move.cpp: // R = vector = axis of rotation +fix_move.cpp: // w = omega of rotation (from period) +fix_move.cpp: // X0 = xoriginal = initial coord of atom +fix_move.cpp: // R0 = runit = unit vector for R +fix_move.cpp: // D = X0 - P = vector from P to X0 +fix_move.cpp: // C = (D dot R0) R0 = projection of atom coord onto R line +fix_move.cpp: // A = D - C = vector from R line to X0 +fix_move.cpp: // B = R0 cross A = vector perp to A in plane of rotation +fix_move.cpp: // A,B define plane of circular rotation around R line +fix_move.cpp: // X = P + C + A cos(w*dt) + B sin(w*dt) +fix_move.cpp: // V = w R0 cross (A cos(w*dt) + B sin(w*dt)) +fix_move.cpp: // set any extra attributes affected by rotation +fix_move.cpp: // omega for spheres, lines, tris +fix_move.cpp: // angmom for ellipsoids, tris, and bodies +fix_move.cpp: // theta for lines +fix_move.cpp: // quats for ellipsoids, tris, and bodies +fix_move.cpp: // for variable: compute x,v from variables +fix_move.cpp: // NOTE: also allow for changes to extra attributes? +fix_move.cpp: // omega, angmom, theta, quat +fix_move.cpp: // only necessary if prescribed motion involves rotation +fix_move.cpp: // reallocate displace and velocity arrays as necessary +fix_move.cpp: // pre-compute variable values, wrap with clear/add +fix_move.cpp: // update x,v +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp: dtfm = dtf / rmass[i]; +fix_move.cpp: dtfm = dtf / mass[type[i]]; +fix_move.cpp:/* ---------------------------------------------------------------------- */ +fix_move.cpp: // outermost level - update v and x +fix_move.cpp: // all other levels - nothing +fix_move.cpp:/* ---------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp: // particle not in group +fix_move.cpp: // current time still equal fix creation time +fix_move.cpp: // backup particle to time_origin +fix_move.cpp: // set theta and quat extra attributes affected by rotation +fix_move.cpp: // theta for lines +fix_move.cpp: toriginal[i] = theta - 0.0; // NOTE: edit this line +fix_move.cpp: // quats for ellipsoids, tris, and bodies +fix_move.cpp: // qoriginal = f(quat,-delta); // NOTE: edit this line +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp: // skip to Nth set of extra values +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- +fix_move.cpp:------------------------------------------------------------------------- */ +fix_move.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nh.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp: ---------------------------------------------------------------------- */ +fix_nh.cpp: if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: // default values +fix_nh.cpp: // turn on tilt factor scaling, whenever applicable +fix_nh.cpp: // set fixed-point to default = center of cell +fix_nh.cpp: // used by FixNVTSllod to preserve non-default value +fix_nh.cpp: // process keywords +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: "Target temperature for fix nvt/npt/nph cannot be 0.0"); +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (drag < 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: // used by FixNVTSllod to preserve non-default value +fix_nh.cpp: if (mtchain < 1) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (mpchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (nc_tchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (nc_pchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (nreset_h0 < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) { +fix_nh.cpp: } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: // disc keyword is also parsed in fix/nh/sphere +fix_nh.cpp: } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); +fix_nh.cpp: // error checks +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); +fix_nh.cpp: // require periodicity in tensile dimension +fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); +fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); +fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); +fix_nh.cpp: // require periodicity in 2nd dim of off-diagonal tilt component +fix_nh.cpp: "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); +fix_nh.cpp: "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); +fix_nh.cpp: "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); +fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph " +fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph " +fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph " +fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph with " +fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph with " +fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph with " +fix_nh.cpp: error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in " +fix_nh.cpp: "fix nvt/npt/nph with non-triclinic box"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); +fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); +fix_nh.cpp: error->all(FLERR,"Fix nvt/npt/nph damping parameters must be > 0.0"); +fix_nh.cpp: // set pstat_flag and box change and restart_pbc variables +fix_nh.cpp: // pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof +fix_nh.cpp: // else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof +fix_nh.cpp: // else pstyle = ANISO -> 3 dof +fix_nh.cpp: // pre_exchange only required if flips can occur due to shape changes +fix_nh.cpp: // convert input periods to frequencies +fix_nh.cpp: if (tstat_flag) t_freq = 1.0 / t_period; +fix_nh.cpp: if (p_flag[0]) p_freq[0] = 1.0 / p_period[0]; +fix_nh.cpp: if (p_flag[1]) p_freq[1] = 1.0 / p_period[1]; +fix_nh.cpp: if (p_flag[2]) p_freq[2] = 1.0 / p_period[2]; +fix_nh.cpp: if (p_flag[3]) p_freq[3] = 1.0 / p_period[3]; +fix_nh.cpp: if (p_flag[4]) p_freq[4] = 1.0 / p_period[4]; +fix_nh.cpp: if (p_flag[5]) p_freq[5] = 1.0 / p_period[5]; +fix_nh.cpp: // Nose/Hoover temp and pressure init +fix_nh.cpp: // add one extra dummy thermostat, set to zero +fix_nh.cpp: // add one extra dummy thermostat, set to zero +fix_nh.cpp: // initialize vol0,t0 to zero to signal uninitialized +fix_nh.cpp: // values then assigned in init(), if necessary +fix_nh.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp: // delete temperature and pressure if fix created them +fix_nh.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp: // recheck that dilate group has not been deleted +fix_nh.cpp: error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist"); +fix_nh.cpp: // ensure no conflict with fix deform +fix_nh.cpp: // set temperature and pressure ptrs +fix_nh.cpp: error->all(FLERR,"Temperature ID for fix nvt/npt does not exist"); +fix_nh.cpp: error->all(FLERR,"Pressure ID for fix npt/nph does not exist"); +fix_nh.cpp: // set timesteps and frequencies +fix_nh.cpp: pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); +fix_nh.cpp: tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain); +fix_nh.cpp: // tally the number of dimensions that are barostatted +fix_nh.cpp: // set initial volume and reference cell, if not already done +fix_nh.cpp: // detect if any rigid fixes exist so rigid bodies move when box is remapped +fix_nh.cpp: // rfix[] = indices to each fix rigid +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp: // tdof needed by compute_temp_target() +fix_nh.cpp: // t_target is needed by NVT and NPT in compute_scalar() +fix_nh.cpp: // If no thermostat or using fix nphug, +fix_nh.cpp: // t_target must be defined by other means. +fix_nh.cpp: // t0 = reference temperature for masses +fix_nh.cpp: // cannot be done in init() b/c temperature cannot be called there +fix_nh.cpp: // is b/c Modify::init() inits computes after fixes due to dof dependence +fix_nh.cpp: // guesstimate a unit-dependent t0 if actual T = 0.0 +fix_nh.cpp: // if it was read in from a restart file, leave it be +fix_nh.cpp: // masses and initial forces on thermostat variables +fix_nh.cpp: eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq); +fix_nh.cpp: eta_mass[ich] = boltz * t_target / (t_freq*t_freq); +fix_nh.cpp: boltz * t_target) / eta_mass[ich]; +fix_nh.cpp: // masses and initial forces on barostat variables +fix_nh.cpp: omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); +fix_nh.cpp: if (p_flag[i]) omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); +fix_nh.cpp: // masses and initial forces on barostat thermostat variables +fix_nh.cpp: etap_mass[0] = boltz * t_target / (p_freq_max*p_freq_max); +fix_nh.cpp: etap_mass[ich] = boltz * t_target / (p_freq_max*p_freq_max); +fix_nh.cpp: boltz * t_target) / etap_mass[ich]; +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp: // update eta_press_dot +fix_nh.cpp: // update eta_dot +fix_nh.cpp: // need to recompute pressure to account for change in KE +fix_nh.cpp: // t_current is up-to-date, but compute_temperature is not +fix_nh.cpp: // compute appropriately coupled elements of mvv_current +fix_nh.cpp: // remap simulation box by 1/2 step +fix_nh.cpp: // remap simulation box by 1/2 step +fix_nh.cpp: // redo KSpace coeffs since volume has changed +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp: // re-compute temp before nh_v_press() +fix_nh.cpp: // only needed for temperature computes with BIAS on reneighboring steps: +fix_nh.cpp: // b/c some biases store per-atom values (e.g. temp/profile) +fix_nh.cpp: // per-atom values are invalid if reneigh/comm occurred +fix_nh.cpp: // since temp->compute() in initial_integrate() +fix_nh.cpp: // compute new T,P after velocities rescaled by nh_v_press() +fix_nh.cpp: // compute appropriately coupled elements of mvv_current +fix_nh.cpp: // update eta_dot +fix_nh.cpp: // update eta_press_dot +fix_nh.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp: // set timesteps by level +fix_nh.cpp: // outermost level - update eta_dot and omega_dot, apply to v +fix_nh.cpp: // all other levels - NVE update of v +fix_nh.cpp: // x,v updates only performed for atoms in group +fix_nh.cpp: // update eta_press_dot +fix_nh.cpp: // update eta_dot +fix_nh.cpp: // recompute pressure to account for change in KE +fix_nh.cpp: // t_current is up-to-date, but compute_temperature is not +fix_nh.cpp: // compute appropriately coupled elements of mvv_current +fix_nh.cpp: // innermost level - also update x only for atoms in group +fix_nh.cpp: // if barostat, perform 1/2 step remap before and after +fix_nh.cpp: // if barostat, redo KSpace coeffs at outermost level, +fix_nh.cpp: // since volume has changed +fix_nh.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp: // set timesteps by level +fix_nh.cpp: // outermost level - update eta_dot and omega_dot, apply via final_integrate +fix_nh.cpp: // all other levels - NVE update of v +fix_nh.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp: double ave = 1.0/3.0 * (tensor[0] + tensor[1] + tensor[2]); +fix_nh.cpp: // switch order from xy-xz-yz to Voigt +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp: // omega is not used, except for book-keeping +fix_nh.cpp: // convert pertinent atoms and rigid bodies to lamda coords +fix_nh.cpp: // reset global and local box to new size/shape +fix_nh.cpp: // this operation corresponds to applying the +fix_nh.cpp: // translate and scale operations +fix_nh.cpp: // corresponding to the solution of the following ODE: +fix_nh.cpp: // +fix_nh.cpp: // h_dot = omega_dot * h +fix_nh.cpp: // +fix_nh.cpp: // where h_dot, omega_dot and h are all upper-triangular +fix_nh.cpp: // 3x3 tensors. In Voigt notation, the elements of the +fix_nh.cpp: // RHS product tensor are: +fix_nh.cpp: // h_dot = [0*0, 1*1, 2*2, 1*3+3*2, 0*4+5*3+4*2, 0*5+5*1] +fix_nh.cpp: // +fix_nh.cpp: // Ordering of operations preserves time symmetry. +fix_nh.cpp: double dto2 = dto/2.0; +fix_nh.cpp: double dto4 = dto/4.0; +fix_nh.cpp: double dto8 = dto/8.0; +fix_nh.cpp: // off-diagonal components, first half +fix_nh.cpp: // scale diagonal components +fix_nh.cpp: // scale tilt factors with cell, if set +fix_nh.cpp: // off-diagonal components, second half +fix_nh.cpp: // tilt factor to cell length ratio can not exceed TILTMAX in one step +fix_nh.cpp: error->all(FLERR,"Fix npt/nph has tilted box too far in one step - " +fix_nh.cpp: // convert pertinent atoms and rigid bodies back to box coords +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp: // reset id_temp of pressure to new temperature ID +fix_nh.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp: // thermostat chain energy is equivalent to Eq. (2) in +fix_nh.cpp: // Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117 +fix_nh.cpp: // Sum(0.5*p_eta_k^2/Q_k,k=1,M) + L*k*T*eta_1 + Sum(k*T*eta_k,k=2,M), +fix_nh.cpp: // where L = tdof +fix_nh.cpp: // M = mtchain +fix_nh.cpp: // p_eta_k = Q_k*eta_dot[k-1] +fix_nh.cpp: // Q_1 = L*k*T/t_freq^2 +fix_nh.cpp: // Q_k = k*T/t_freq^2, k > 1 +fix_nh.cpp: // barostat energy is equivalent to Eq. (8) in +fix_nh.cpp: // Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117 +fix_nh.cpp: // Sum(0.5*p_omega^2/W + P*V), +fix_nh.cpp: // where N = natoms +fix_nh.cpp: // p_omega = W*omega_dot +fix_nh.cpp: // W = N*k*T/p_freq^2 +fix_nh.cpp: // sum is over barostatted dimensions +fix_nh.cpp: p_hydro*(volume-vol0) / (pdim*nktv2p); +fix_nh.cpp: // extra contributions from thermostat chain for barostat +fix_nh.cpp: // extra contribution from strain energy +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp: return p_hydro*(volume-vol0) / nktv2p; +fix_nh.cpp: return p_hydro*(volume-vol0) / (pdim*nktv2p); +fix_nh.cpp: return p_hydro*(volume-vol0) / (pdim*nktv2p); +fix_nh.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp:/* ---------------------------------------------------------------------- */ +fix_nh.cpp: // If using respa, then remap is performed in innermost level +fix_nh.cpp: pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); +fix_nh.cpp: tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain); +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp: // Update masses, to preserve initial freq, if flag set +fix_nh.cpp: eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq); +fix_nh.cpp: eta_mass[ich] = boltz * t_target / (t_freq*t_freq); +fix_nh.cpp: eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0]; +fix_nh.cpp: double ncfac = 1.0/nc_tchain; +fix_nh.cpp: // rescale temperature due to velocity scaling +fix_nh.cpp: // should not be necessary to explicitly recompute the temperature +fix_nh.cpp: eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0]; +fix_nh.cpp: - boltz * t_target)/eta_mass[ich]; +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp: // Update masses, to preserve initial freq, if flag set +fix_nh.cpp: omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); +fix_nh.cpp: if (p_flag[i]) omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); +fix_nh.cpp: etap_mass[0] = boltz * t_target / (p_freq_max*p_freq_max); +fix_nh.cpp: etap_mass[ich] = boltz * t_target / (p_freq_max*p_freq_max); +fix_nh.cpp: boltz * t_target) / etap_mass[ich]; +fix_nh.cpp: etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0]; +fix_nh.cpp: double ncfac = 1.0/nc_pchain; +fix_nh.cpp: etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0]; +fix_nh.cpp: (etap_mass[ich-1]*etap_dot[ich-1]*etap_dot[ich-1] - boltz*t_target) / +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:-----------------------------------------------------------------------*/ +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:-----------------------------------------------------------------------*/ +fix_nh.cpp: dtfm = dtf / rmass[i]; +fix_nh.cpp: dtfm = dtf / mass[type[i]]; +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:-----------------------------------------------------------------------*/ +fix_nh.cpp: // x update by full step only for atoms in group +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:-----------------------------------------------------------------------*/ +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:-----------------------------------------------------------------------*/ +fix_nh.cpp: // if nreset_h0 > 0, reset vol0 and h0_inv +fix_nh.cpp: // every nreset_h0 timesteps +fix_nh.cpp: // generate upper-triangular half of +fix_nh.cpp: // sigma = vol0*h0inv*(p_target-p_hydro)*h0inv^t +fix_nh.cpp: // units of sigma are are PV/L^2 e.g. atm.A +fix_nh.cpp: // +fix_nh.cpp: // [ 0 5 4 ] [ 0 5 4 ] [ 0 5 4 ] [ 0 - - ] +fix_nh.cpp: // [ 5 1 3 ] = [ - 1 3 ] [ 5 1 3 ] [ 5 1 - ] +fix_nh.cpp: // [ 4 3 2 ] [ - - 2 ] [ 4 3 2 ] [ 4 3 2 ] +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:-----------------------------------------------------------------------*/ +fix_nh.cpp: // compute strain energy = 0.5*Tr(sigma*h*h^t) in energy units +fix_nh.cpp: double energy = 0.5*(d0+d1+d2)/nktv2p; +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:-----------------------------------------------------------------------*/ +fix_nh.cpp: // generate upper-triangular part of h*sigma*h^t +fix_nh.cpp: // units of fdev are are PV, e.g. atm*A^3 +fix_nh.cpp: // [ 0 5 4 ] [ 0 5 4 ] [ 0 5 4 ] [ 0 - - ] +fix_nh.cpp: // [ 5 1 3 ] = [ - 1 3 ] [ 5 1 3 ] [ 5 1 - ] +fix_nh.cpp: // [ 4 3 2 ] [ - - 2 ] [ 4 3 2 ] [ 4 3 2 ] +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:-----------------------------------------------------------------------*/ +fix_nh.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:-----------------------------------------------------------------------*/ +fix_nh.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_nh.cpp: if (pdim > 0) p_hydro /= pdim; +fix_nh.cpp: // if deviatoric, recompute sigma each time p_target changes +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:-----------------------------------------------------------------------*/ +fix_nh.cpp: mtk_term1 /= pdim * atom->natoms; +fix_nh.cpp: mtk_term1 /= pdim * atom->natoms; +fix_nh.cpp: f_omega = (p_current[i]-p_hydro)*volume / +fix_nh.cpp: (omega_mass[i] * nktv2p) + mtk_term1 / omega_mass[i]; +fix_nh.cpp: if (deviatoric_flag) f_omega -= fdev[i]/(omega_mass[i] * nktv2p); +fix_nh.cpp: if (pdim > 0) mtk_term2 /= pdim * atom->natoms; +fix_nh.cpp: f_omega = p_current[i]*volume/(omega_mass[i] * nktv2p); +fix_nh.cpp: f_omega -= fdev[i]/(omega_mass[i] * nktv2p); +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp: this is b/c the box length would be changed (dramatically) by flip +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh.cpp: // flip is only triggered when tilt exceeds 0.5 by DELTAFLIP +fix_nh.cpp: // this avoids immediate re-flipping due to tilt oscillations +fix_nh.cpp:/* ---------------------------------------------------------------------- +fix_nh.cpp:------------------------------------------------------------------------- */ +fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- +fix_nh_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nh_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nh_sphere.cpp:------------------------------------------------------------------------- */ +fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- +fix_nh_sphere.cpp:------------------------------------------------------------------------- */ +fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- */ +fix_nh_sphere.cpp: error->all(FLERR,"Fix nvt/nph/npt sphere requires atom style sphere"); +fix_nh_sphere.cpp: // inertia = moment of inertia prefactor for sphere or disc +fix_nh_sphere.cpp: "Fix nvt/nph/npt sphere disc option requires 2d simulation"); +fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- */ +fix_nh_sphere.cpp: // check that all particles are finite-size +fix_nh_sphere.cpp: // no point particles allowed +fix_nh_sphere.cpp: error->one(FLERR,"Fix nvt/npt/nph/sphere require extended particles"); +fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- +fix_nh_sphere.cpp:-----------------------------------------------------------------------*/ +fix_nh_sphere.cpp: // standard nve_v velocity update +fix_nh_sphere.cpp: // set timestep here since dt may have changed or come via rRESPA +fix_nh_sphere.cpp: double dtfrotate = dtf / inertia; +fix_nh_sphere.cpp: // update omega for all particles +fix_nh_sphere.cpp: // d_omega/dt = torque / inertia +fix_nh_sphere.cpp: // 4 cases depending on radius vs shape and rmass vs mass +fix_nh_sphere.cpp: dtirotate = dtfrotate / (radius[i]*radius[i]*rmass[i]); +fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- +fix_nh_sphere.cpp:-----------------------------------------------------------------------*/ +fix_nh_sphere.cpp: // standard nve_x position update +fix_nh_sphere.cpp: // update mu for dipoles +fix_nh_sphere.cpp: // d_mu/dt = omega cross mu +fix_nh_sphere.cpp: // renormalize mu to dipole length +fix_nh_sphere.cpp: scale = mu[i][3]/sqrt(msq); +fix_nh_sphere.cpp: // Integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme +fix_nh_sphere.cpp: // Construct Q from dipole: +fix_nh_sphere.cpp: // Q is the rotation matrix from space frame to body frame +fix_nh_sphere.cpp: // i.e. v_b = Q.v_s +fix_nh_sphere.cpp: // Define mu to lie along the z axis in the body frame +fix_nh_sphere.cpp: // We take the unit dipole to avoid getting a scaling matrix +fix_nh_sphere.cpp: inv_len_mu = 1.0/mu[i][3]; +fix_nh_sphere.cpp: // v = a x [0 0 1] - cross product of mu in space and body frames +fix_nh_sphere.cpp: // s = |v| +fix_nh_sphere.cpp: // c = a.[0 0 1] = a[2] +fix_nh_sphere.cpp: // vx = [ 0 -v[2] v[1] +fix_nh_sphere.cpp: // v[2] 0 -v[0] +fix_nh_sphere.cpp: // -v[1] v[0] 0 ] +fix_nh_sphere.cpp: // then +fix_nh_sphere.cpp: // Q = I + vx + vx^2 * (1-c)/s^2 +fix_nh_sphere.cpp: if (s2 != 0.0){ // i.e. the vectors are not parallel +fix_nh_sphere.cpp: scale = (1.0 - a[2])/s2; +fix_nh_sphere.cpp: } else { // if parallel then we just have I or -I +fix_nh_sphere.cpp: Q[0][0] = 1.0/a[2]; Q[0][1] = 0.0; Q[0][2] = 0.0; +fix_nh_sphere.cpp: Q[1][0] = 0.0; Q[1][1] = 1.0/a[2]; Q[1][2] = 0.0; +fix_nh_sphere.cpp: Q[2][0] = 0.0; Q[2][1] = 0.0; Q[2][2] = 1.0/a[2]; +fix_nh_sphere.cpp: // Local copy of this particle's angular velocity (in space frame) +fix_nh_sphere.cpp: // Transform omega into body frame: w_temp= Q.w +fix_nh_sphere.cpp: // Construct rotation R1 +fix_nh_sphere.cpp: BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); +fix_nh_sphere.cpp: // Apply R1 to w: w = R.w_temp +fix_nh_sphere.cpp: // Apply R1 to Q: Q_temp = R^T.Q +fix_nh_sphere.cpp: // Construct rotation R2 +fix_nh_sphere.cpp: BuildRyMatrix(R, dtf/force->ftm2v*w[1]); +fix_nh_sphere.cpp: // Apply R2 to w: w_temp = R.w +fix_nh_sphere.cpp: // Apply R2 to Q: Q = R^T.Q_temp +fix_nh_sphere.cpp: // Construct rotation R3 +fix_nh_sphere.cpp: BuildRzMatrix(R, 2.0*dtf/force->ftm2v*w_temp[2]); +fix_nh_sphere.cpp: // Apply R3 to w: w = R.w_temp +fix_nh_sphere.cpp: // Apply R3 to Q: Q_temp = R^T.Q +fix_nh_sphere.cpp: // Construct rotation R4 +fix_nh_sphere.cpp: BuildRyMatrix(R, dtf/force->ftm2v*w[1]); +fix_nh_sphere.cpp: // Apply R4 to w: w_temp = R.w +fix_nh_sphere.cpp: // Apply R4 to Q: Q = R^T.Q_temp +fix_nh_sphere.cpp: // Construct rotation R5 +fix_nh_sphere.cpp: BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); +fix_nh_sphere.cpp: // Apply R5 to w: w = R.w_temp +fix_nh_sphere.cpp: // Apply R5 to Q: Q_temp = R^T.Q +fix_nh_sphere.cpp: // Transform w back into space frame w_temp = Q^T.w +fix_nh_sphere.cpp: // Set dipole according to updated Q: mu = Q^T.[0 0 1] * |mu| +fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- +fix_nh_sphere.cpp:-----------------------------------------------------------------------*/ +fix_nh_sphere.cpp: // standard nh_v_temp scaling +fix_nph.cpp:/* ---------------------------------------------------------------------- +fix_nph.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nph.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nph.cpp:------------------------------------------------------------------------- */ +fix_nph.cpp:/* ---------------------------------------------------------------------- */ +fix_nph.cpp: // create a new compute temp style +fix_nph.cpp: // id = fix-ID + temp +fix_nph.cpp: // compute group = all since pressure is always global (group all) +fix_nph.cpp: // and thus its KE/temperature contribution should use group all +fix_nph.cpp: // create a new compute pressure style +fix_nph.cpp: // id = fix-ID + press, compute group = all +fix_nph.cpp: // pass id_temp as 4th arg to pressure constructor +fix_nph_sphere.cpp:/* ---------------------------------------------------------------------- +fix_nph_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nph_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nph_sphere.cpp:------------------------------------------------------------------------- */ +fix_nph_sphere.cpp:/* ---------------------------------------------------------------------- */ +fix_nph_sphere.cpp: error->all(FLERR,"Temperature control can not be used with fix nph/sphere"); +fix_nph_sphere.cpp: error->all(FLERR,"Pressure control must be used with fix nph/sphere"); +fix_nph_sphere.cpp: // create a new compute temp style +fix_nph_sphere.cpp: // id = fix-ID + temp +fix_nph_sphere.cpp: // compute group = all since pressure is always global (group all) +fix_nph_sphere.cpp: // and thus its KE/temperature contribution should use group all +fix_nph_sphere.cpp: newarg[2] = (char *) "temp/sphere"; +fix_nph_sphere.cpp: // create a new compute pressure style +fix_nph_sphere.cpp: // id = fix-ID + press, compute group = all +fix_nph_sphere.cpp: // pass id_temp as 4th arg to pressure constructor +fix_npt.cpp:/* ---------------------------------------------------------------------- +fix_npt.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_npt.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_npt.cpp:------------------------------------------------------------------------- */ +fix_npt.cpp:/* ---------------------------------------------------------------------- */ +fix_npt.cpp: // create a new compute temp style +fix_npt.cpp: // id = fix-ID + temp +fix_npt.cpp: // compute group = all since pressure is always global (group all) +fix_npt.cpp: // and thus its KE/temperature contribution should use group all +fix_npt.cpp: // create a new compute pressure style +fix_npt.cpp: // id = fix-ID + press, compute group = all +fix_npt.cpp: // pass id_temp as 4th arg to pressure constructor +fix_npt_sphere.cpp:/* ---------------------------------------------------------------------- +fix_npt_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_npt_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_npt_sphere.cpp:------------------------------------------------------------------------- */ +fix_npt_sphere.cpp:/* ---------------------------------------------------------------------- */ +fix_npt_sphere.cpp: error->all(FLERR,"Temperature control must be used with fix npt/sphere"); +fix_npt_sphere.cpp: error->all(FLERR,"Pressure control must be used with fix npt/sphere"); +fix_npt_sphere.cpp: // create a new compute temp style +fix_npt_sphere.cpp: // id = fix-ID + temp +fix_npt_sphere.cpp: // compute group = all since pressure is always global (group all) +fix_npt_sphere.cpp: // and thus its KE/temperature contribution should use group all +fix_npt_sphere.cpp: newarg[2] = (char *) "temp/sphere"; +fix_npt_sphere.cpp: // create a new compute pressure style +fix_npt_sphere.cpp: // id = fix-ID + press, compute group = all +fix_npt_sphere.cpp: // pass id_temp as 4th arg to pressure constructor +fix_nve.cpp:/* ---------------------------------------------------------------------- +fix_nve.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nve.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nve.cpp:------------------------------------------------------------------------- */ +fix_nve.cpp:/* ---------------------------------------------------------------------- */ +fix_nve.cpp: if (strcmp(style,"nve/sphere") != 0 && narg < 3) +fix_nve.cpp:/* ---------------------------------------------------------------------- */ +fix_nve.cpp:/* ---------------------------------------------------------------------- */ +fix_nve.cpp:/* ---------------------------------------------------------------------- +fix_nve.cpp:------------------------------------------------------------------------- */ +fix_nve.cpp: // update v and x of atoms in group +fix_nve.cpp: dtfm = dtf / rmass[i]; +fix_nve.cpp: dtfm = dtf / mass[type[i]]; +fix_nve.cpp:/* ---------------------------------------------------------------------- */ +fix_nve.cpp: // update v of atoms in group +fix_nve.cpp: dtfm = dtf / rmass[i]; +fix_nve.cpp: dtfm = dtf / mass[type[i]]; +fix_nve.cpp:/* ---------------------------------------------------------------------- */ +fix_nve.cpp: // innermost level - NVE update of v and x +fix_nve.cpp: // all other levels - NVE update of v +fix_nve.cpp:/* ---------------------------------------------------------------------- */ +fix_nve.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_limit.cpp:/* ---------------------------------------------------------------------- +fix_nve_limit.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nve_limit.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nve_limit.cpp:------------------------------------------------------------------------- */ +fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_limit.cpp: if (narg != 4) error->all(FLERR,"Illegal fix nve/limit command"); +fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_limit.cpp: vlimitsq = (xlimit/dtv) * (xlimit/dtv); +fix_nve_limit.cpp: // warn if using fix shake, which will lead to invalid constraint forces +fix_nve_limit.cpp: error->warning(FLERR,"Should not use fix nve/limit with fix shake or fix rattle"); +fix_nve_limit.cpp:/* ---------------------------------------------------------------------- +fix_nve_limit.cpp:------------------------------------------------------------------------- */ +fix_nve_limit.cpp: dtfm = dtf / rmass[i]; +fix_nve_limit.cpp: scale = sqrt(vlimitsq/vsq); +fix_nve_limit.cpp: dtfm = dtf / mass[type[i]]; +fix_nve_limit.cpp: scale = sqrt(vlimitsq/vsq); +fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_limit.cpp: dtfm = dtf / rmass[i]; +fix_nve_limit.cpp: scale = sqrt(vlimitsq/vsq); +fix_nve_limit.cpp: dtfm = dtf / mass[type[i]]; +fix_nve_limit.cpp: scale = sqrt(vlimitsq/vsq); +fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_limit.cpp: vlimitsq = (xlimit/dtv) * (xlimit/dtv); +fix_nve_limit.cpp:/* ---------------------------------------------------------------------- +fix_nve_limit.cpp:------------------------------------------------------------------------- */ +fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- +fix_nve_noforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nve_noforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nve_noforce.cpp:------------------------------------------------------------------------- */ +fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_noforce.cpp: if (narg != 3) error->all(FLERR,"Illegal fix nve/noforce command"); +fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_noforce.cpp: if (flag) return; // only used by NPT,NPH +fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_sphere.cpp:/* ---------------------------------------------------------------------- +fix_nve_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nve_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nve_sphere.cpp:------------------------------------------------------------------------- */ +fix_nve_sphere.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_sphere.cpp: if (narg < 3) error->all(FLERR,"Illegal fix nve/sphere command"); +fix_nve_sphere.cpp: // process extra keywords +fix_nve_sphere.cpp: // inertia = moment of inertia prefactor for sphere or disc +fix_nve_sphere.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nve/sphere command"); +fix_nve_sphere.cpp: else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) { +fix_nve_sphere.cpp: } else error->all(FLERR,"Illegal fix nve/sphere command"); +fix_nve_sphere.cpp: error->all(FLERR,"Fix nve/sphere disc requires 2d simulation"); +fix_nve_sphere.cpp: else error->all(FLERR,"Illegal fix nve/sphere command"); +fix_nve_sphere.cpp: // error checks +fix_nve_sphere.cpp: error->all(FLERR,"Fix nve/sphere requires atom style sphere"); +fix_nve_sphere.cpp: error->all(FLERR,"Fix nve/sphere update dipole requires atom attribute mu"); +fix_nve_sphere.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_sphere.cpp: // check that all particles are finite-size spheres +fix_nve_sphere.cpp: // no point particles allowed +fix_nve_sphere.cpp: error->one(FLERR,"Fix nve/sphere requires extended particles"); +fix_nve_sphere.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_sphere.cpp: // set timestep here since dt may have changed or come via rRESPA +fix_nve_sphere.cpp: double dtfrotate = dtf / inertia; +fix_nve_sphere.cpp: // update v,x,omega for all particles +fix_nve_sphere.cpp: // d_omega/dt = torque / inertia +fix_nve_sphere.cpp: dtfm = dtf / rmass[i]; +fix_nve_sphere.cpp: dtirotate = dtfrotate / (radius[i]*radius[i]*rmass[i]); +fix_nve_sphere.cpp: // update mu for dipoles +fix_nve_sphere.cpp: // d_mu/dt = omega cross mu +fix_nve_sphere.cpp: // renormalize mu to dipole length +fix_nve_sphere.cpp: scale = mu[i][3]/sqrt(msq); +fix_nve_sphere.cpp: // integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme +fix_nve_sphere.cpp: // Construct Q from dipole: +fix_nve_sphere.cpp: // Q is the rotation matrix from space frame to body frame +fix_nve_sphere.cpp: // i.e. v_b = Q.v_s +fix_nve_sphere.cpp: // define mu to lie along the z axis in the body frame +fix_nve_sphere.cpp: // take the unit dipole to avoid getting a scaling matrix +fix_nve_sphere.cpp: inv_len_mu = 1.0/mu[i][3]; +fix_nve_sphere.cpp: // v = a x [0 0 1] - cross product of mu in space and body frames +fix_nve_sphere.cpp: // s = |v| +fix_nve_sphere.cpp: // c = a.[0 0 1] = a[2] +fix_nve_sphere.cpp: // vx = [ 0 -v[2] v[1] +fix_nve_sphere.cpp: // v[2] 0 -v[0] +fix_nve_sphere.cpp: // -v[1] v[0] 0 ] +fix_nve_sphere.cpp: // then +fix_nve_sphere.cpp: // Q = I + vx + vx^2 * (1-c)/s^2 +fix_nve_sphere.cpp: if (s2 != 0.0){ // i.e. the vectors are not parallel +fix_nve_sphere.cpp: scale = (1.0 - a[2])/s2; +fix_nve_sphere.cpp: } else { // if parallel then we just have I or -I +fix_nve_sphere.cpp: Q[0][0] = 1.0/a[2]; Q[0][1] = 0.0; Q[0][2] = 0.0; +fix_nve_sphere.cpp: Q[1][0] = 0.0; Q[1][1] = 1.0/a[2]; Q[1][2] = 0.0; +fix_nve_sphere.cpp: Q[2][0] = 0.0; Q[2][1] = 0.0; Q[2][2] = 1.0/a[2]; +fix_nve_sphere.cpp: // Local copy of this particle's angular velocity (in space frame) +fix_nve_sphere.cpp: // Transform omega into body frame: w_temp= Q.w +fix_nve_sphere.cpp: // Construct rotation R1 +fix_nve_sphere.cpp: BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); +fix_nve_sphere.cpp: // Apply R1 to w: w = R.w_temp +fix_nve_sphere.cpp: // Apply R1 to Q: Q_temp = R^T.Q +fix_nve_sphere.cpp: // Construct rotation R2 +fix_nve_sphere.cpp: BuildRyMatrix(R, dtf/force->ftm2v*w[1]); +fix_nve_sphere.cpp: // Apply R2 to w: w_temp = R.w +fix_nve_sphere.cpp: // Apply R2 to Q: Q = R^T.Q_temp +fix_nve_sphere.cpp: // Construct rotation R3 +fix_nve_sphere.cpp: BuildRzMatrix(R, 2.0*dtf/force->ftm2v*w_temp[2]); +fix_nve_sphere.cpp: // Apply R3 to w: w = R.w_temp +fix_nve_sphere.cpp: // Apply R3 to Q: Q_temp = R^T.Q +fix_nve_sphere.cpp: // Construct rotation R4 +fix_nve_sphere.cpp: BuildRyMatrix(R, dtf/force->ftm2v*w[1]); +fix_nve_sphere.cpp: // Apply R4 to w: w_temp = R.w +fix_nve_sphere.cpp: // Apply R4 to Q: Q = R^T.Q_temp +fix_nve_sphere.cpp: // Construct rotation R5 +fix_nve_sphere.cpp: BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); +fix_nve_sphere.cpp: // Apply R5 to w: w = R.w_temp +fix_nve_sphere.cpp: // Apply R5 to Q: Q_temp = R^T.Q +fix_nve_sphere.cpp: // Transform w back into space frame w_temp = Q^T.w +fix_nve_sphere.cpp: // Set dipole according to updated Q: mu = Q^T.[0 0 1] * |mu| +fix_nve_sphere.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_sphere.cpp: // set timestep here since dt may have changed or come via rRESPA +fix_nve_sphere.cpp: double dtfrotate = dtf / inertia; +fix_nve_sphere.cpp: // update v,omega for all particles +fix_nve_sphere.cpp: // d_omega/dt = torque / inertia +fix_nve_sphere.cpp: dtfm = dtf / rmass[i]; +fix_nve_sphere.cpp: dtirotate = dtfrotate / (radius[i]*radius[i]*rmass[i]); +fix_nve_spin.cpp:/* ---------------------------------------------------------------------- +fix_nve_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nve_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nve_spin.cpp:------------------------------------------------------------------------- */ +fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_spin.cpp: if (narg < 3) error->all(FLERR,"Illegal fix nve/spin command"); +fix_nve_spin.cpp: if (strcmp(arg[iarg],"nve/spin") == 0) { +fix_nve_spin.cpp: if (iarg+1 > narg) error->all(FLERR,"Illegal fix nve/spin command"); +fix_nve_spin.cpp: // error checks +fix_nve_spin.cpp: error->all(FLERR,"Fix nve/spin requires spin attribute mumag"); +fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_spin.cpp: /*int idamp; +fix_nve_spin.cpp: if (strstr(modify->fix[idamp]->style,"damping/spin")) break; +fix_nve_spin.cpp: */ +fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_spin.cpp: // Advance half spins all particles +fix_nve_spin.cpp: //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 +fix_nve_spin.cpp: // update half v all particles +fix_nve_spin.cpp: if (rmass) dtfm = dtf / rmass[i]; +fix_nve_spin.cpp: else dtfm = dtf / mass[type[i]]; +fix_nve_spin.cpp: // update x for all particles +fix_nve_spin.cpp://#define FORCE_PRINT +fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_spin.cpp: // regular communication vs neighbor list rebuild +fix_nve_spin.cpp: // force computations +fix_nve_spin.cpp: // important for pair to come before bonded contributions +fix_nve_spin.cpp: // since some bonded potentials tally pairwise energy/virial +fix_nve_spin.cpp: // and Pair:ev_tally() needs to be called before any tallying +fix_nve_spin.cpp: // reverse communication of forces +fix_nve_spin.cpp: // force modifications +fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_spin.cpp: g[0] /= (1+0.25*fm2*dts*dts); +fix_nve_spin.cpp: g[1] /= (1+0.25*fm2*dts*dts); +fix_nve_spin.cpp: g[2] /= (1+0.25*fm2*dts*dts); +fix_nve_spin.cpp: //Renormalization (may not be necessary) +fix_nve_spin.cpp: scale = 1.0/sqrt(msq); +fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ +fix_nve_spin.cpp: // update half v for all particles +fix_nve_spin.cpp: if (rmass) dtfm = dtf / rmass[i]; +fix_nve_spin.cpp: else dtfm = dtf / mass[type[i]]; +fix_nve_spin.cpp: // Advance half spins all particles +fix_nve_spin.cpp: //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 +fix_nvt.cpp:/* ---------------------------------------------------------------------- +fix_nvt.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nvt.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nvt.cpp:------------------------------------------------------------------------- */ +fix_nvt.cpp:/* ---------------------------------------------------------------------- */ +fix_nvt.cpp: // create a new compute temp style +fix_nvt.cpp: // id = fix-ID + temp +fix_nvt_sllod.cpp:/* ---------------------------------------------------------------------- +fix_nvt_sllod.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nvt_sllod.cpp: www.cs.sandia.gov/~sjplimp/lammps.html +fix_nvt_sllod.cpp:------------------------------------------------------------------------- */ +fix_nvt_sllod.cpp:/* ---------------------------------------------------------------------- +fix_nvt_sllod.cpp:------------------------------------------------------------------------- */ +fix_nvt_sllod.cpp:enum{NO_REMAP,X_REMAP,V_REMAP}; // same as fix_deform.cpp +fix_nvt_sllod.cpp:/* ---------------------------------------------------------------------- */ +fix_nvt_sllod.cpp: error->all(FLERR,"Temperature control must be used with fix nvt/sllod"); +fix_nvt_sllod.cpp: error->all(FLERR,"Pressure control can not be used with fix nvt/sllod"); +fix_nvt_sllod.cpp: // default values +fix_nvt_sllod.cpp: // create a new compute temp style +fix_nvt_sllod.cpp: // id = fix-ID + temp +fix_nvt_sllod.cpp: newarg[2] = (char *) "temp/deform"; +fix_nvt_sllod.cpp:/* ---------------------------------------------------------------------- */ +fix_nvt_sllod.cpp: error->all(FLERR,"Temperature for fix nvt/sllod does not have a bias"); +fix_nvt_sllod.cpp: if (strcmp(temperature->style,"temp/deform") != 0) nondeformbias = 1; +fix_nvt_sllod.cpp: // check fix deform remap settings +fix_nvt_sllod.cpp: error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform " +fix_nvt_sllod.cpp: error->all(FLERR,"Using fix nvt/sllod with no fix deform defined"); +fix_nvt_sllod.cpp:/* ---------------------------------------------------------------------- +fix_nvt_sllod.cpp:-----------------------------------------------------------------------*/ +fix_nvt_sllod.cpp: // remove and restore bias = streaming velocity = Hrate*lamda + Hratelo +fix_nvt_sllod.cpp: // thermostat thermal velocity only +fix_nvt_sllod.cpp: // vdelu = SLLOD correction = Hrate*Hinv*vthermal +fix_nvt_sllod.cpp: // for non temp/deform BIAS: +fix_nvt_sllod.cpp: // calculate temperature since some computes require temp +fix_nvt_sllod.cpp: // computed on current nlocal atoms to remove bias +fix_nvt_sphere.cpp:/* ---------------------------------------------------------------------- +fix_nvt_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_nvt_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_nvt_sphere.cpp:------------------------------------------------------------------------- */ +fix_nvt_sphere.cpp:/* ---------------------------------------------------------------------- */ +fix_nvt_sphere.cpp: error->all(FLERR,"Temperature control must be used with fix nvt/sphere"); +fix_nvt_sphere.cpp: error->all(FLERR,"Pressure control can not be used with fix nvt/sphere"); +fix_nvt_sphere.cpp: // create a new compute temp style +fix_nvt_sphere.cpp: // id = fix-ID + temp +fix_nvt_sphere.cpp: newarg[2] = (char *) "temp/sphere"; +fix_planeforce.cpp:/* ---------------------------------------------------------------------- +fix_planeforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_planeforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_planeforce.cpp:------------------------------------------------------------------------- */ +fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ +fix_planeforce.cpp: xdir /= len; +fix_planeforce.cpp: ydir /= len; +fix_planeforce.cpp: zdir /= len; +fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ +fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ +fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ +fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ +fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ +fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ +fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- +fix_press_berendsen.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_press_berendsen.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_press_berendsen.cpp:------------------------------------------------------------------------- */ +fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_press_berendsen.cpp: if (narg < 5) error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: // Berendsen barostat applied every step +fix_press_berendsen.cpp: // default values +fix_press_berendsen.cpp: // process keywords +fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen for a 2d simulation"); +fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: else error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: else error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: } else error->all(FLERR,"Illegal fix press/berendsen command"); +fix_press_berendsen.cpp: // error checks +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen for a 2d simulation"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen for a 2d simulation"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); +fix_press_berendsen.cpp: "Cannot use fix press/berendsen on a non-periodic dimension"); +fix_press_berendsen.cpp: "Cannot use fix press/berendsen on a non-periodic dimension"); +fix_press_berendsen.cpp: "Cannot use fix press/berendsen on a non-periodic dimension"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); +fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); +fix_press_berendsen.cpp: error->all(FLERR,"Fix press/berendsen damping parameters must be > 0.0"); +fix_press_berendsen.cpp: // pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof +fix_press_berendsen.cpp: // else pstyle = ANISO -> 3 dof +fix_press_berendsen.cpp: // create a new compute temp style +fix_press_berendsen.cpp: // id = fix-ID + temp +fix_press_berendsen.cpp: // compute group = all since pressure is always global (group all) +fix_press_berendsen.cpp: // and thus its KE/temperature contribution should use group all +fix_press_berendsen.cpp: // create a new compute pressure style +fix_press_berendsen.cpp: // id = fix-ID + press, compute group = all +fix_press_berendsen.cpp: // pass id_temp as 4th arg to pressure constructor +fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_press_berendsen.cpp: // delete temperature and pressure if fix created them +fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_press_berendsen.cpp: error->all(FLERR,"Cannot use fix press/berendsen with triclinic box"); +fix_press_berendsen.cpp: // insure no conflict with fix deform +fix_press_berendsen.cpp: error->all(FLERR,"Cannot use fix press/berendsen and " +fix_press_berendsen.cpp: // set temperature and pressure ptrs +fix_press_berendsen.cpp: error->all(FLERR,"Temperature ID for fix press/berendsen does not exist"); +fix_press_berendsen.cpp: error->all(FLERR,"Pressure ID for fix press/berendsen does not exist"); +fix_press_berendsen.cpp: // Kspace setting +fix_press_berendsen.cpp: // detect if any rigid fixes exist so rigid bodies move when box is remapped +fix_press_berendsen.cpp: // rfix[] = indices to each fix rigid +fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- +fix_press_berendsen.cpp:------------------------------------------------------------------------- */ +fix_press_berendsen.cpp: // trigger virial computation on next timestep +fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_press_berendsen.cpp: // compute new T,P +fix_press_berendsen.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_press_berendsen.cpp: pow(1.0 - update->dt/p_period[i] * +fix_press_berendsen.cpp: (p_target[i]-p_current[i])/bulkmodulus,1.0/3.0); +fix_press_berendsen.cpp: // remap simulation box and atoms +fix_press_berendsen.cpp: // redo KSpace coeffs since volume has changed +fix_press_berendsen.cpp: // trigger virial computation on next timestep +fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_press_berendsen.cpp: double ave = 1.0/3.0 * (tensor[0] + tensor[1] + tensor[2]); +fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- +fix_press_berendsen.cpp:------------------------------------------------------------------------- */ +fix_press_berendsen.cpp: // convert pertinent atoms and rigid bodies to lamda coords +fix_press_berendsen.cpp: // reset global and local box to new size/shape +fix_press_berendsen.cpp: // convert pertinent atoms and rigid bodies back to box coords +fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_press_berendsen.cpp: // reset id_temp of pressure to new temperature ID +fix_press_berendsen.cpp: error->all(FLERR,"Pressure ID for fix press/berendsen does not exist"); +fix_print.cpp:/* ---------------------------------------------------------------------- +fix_print.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_print.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_print.cpp:------------------------------------------------------------------------- */ +fix_print.cpp:/* ---------------------------------------------------------------------- */ +fix_print.cpp: copy = (char *) memory->smalloc(n*sizeof(char),"fix/print:copy"); +fix_print.cpp: work = (char *) memory->smalloc(n*sizeof(char),"fix/print:work"); +fix_print.cpp: // parse optional args +fix_print.cpp: // print file comment line +fix_print.cpp: // add nfirst to all computes that store invocation times +fix_print.cpp: // since don't know a priori which are invoked via variables by this fix +fix_print.cpp: // once in end_of_step() can set timestep for ones actually invoked +fix_print.cpp: const bigint nfirst = (update->ntimestep/nevery)*nevery + nevery; +fix_print.cpp:/* ---------------------------------------------------------------------- */ +fix_print.cpp:/* ---------------------------------------------------------------------- */ +fix_print.cpp:/* ---------------------------------------------------------------------- */ +fix_print.cpp: // make a copy of string to work on +fix_print.cpp: // substitute for $ variables (no printing) +fix_print.cpp: // append a newline and print final copy +fix_print.cpp: // variable evaluation may invoke computes so wrap with clear/add +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_property_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- */ +fix_property_atom.cpp: if (narg < 4) error->all(FLERR,"Illegal fix property/atom command"); +fix_property_atom.cpp: error->all(FLERR,"Fix property/atom mol when atom_style " +fix_property_atom.cpp: error->all(FLERR,"Fix property/atom cannot specify mol twice"); +fix_property_atom.cpp: error->all(FLERR,"Fix property/atom q when atom_style " +fix_property_atom.cpp: error->all(FLERR,"Fix property/atom cannot specify q twice"); +fix_property_atom.cpp: error->all(FLERR,"Fix property/atom rmass when atom_style " +fix_property_atom.cpp: error->all(FLERR,"Fix property/atom cannot specify rmass twice"); +fix_property_atom.cpp: error->all(FLERR,"Fix property/atom vector name already exists"); +fix_property_atom.cpp: error->all(FLERR,"Fix property/atom vector name already exists"); +fix_property_atom.cpp: // optional args +fix_property_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix property/atom command"); +fix_property_atom.cpp: else error->all(FLERR,"Illegal fix property/atom command"); +fix_property_atom.cpp: } else error->all(FLERR,"Illegal fix property/atom command"); +fix_property_atom.cpp: // warn if mol or charge keyword used without ghost yes +fix_property_atom.cpp: error->warning(FLERR,"Fix property/atom mol or charge or rmass " +fix_property_atom.cpp: "w/out ghost communication"); +fix_property_atom.cpp: // store current atom style +fix_property_atom.cpp: // perform initial allocation of atom-based array +fix_property_atom.cpp: // register with Atom class +fix_property_atom.cpp:/* ---------------------------------------------------------------------- */ +fix_property_atom.cpp: // unregister callbacks to this fix from Atom class +fix_property_atom.cpp: // deallocate per-atom vectors in Atom class +fix_property_atom.cpp: // set ptrs to NULL, so they no longer exist for Atom class +fix_property_atom.cpp:/* ---------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- */ +fix_property_atom.cpp: // error if atom style has changed since fix was defined +fix_property_atom.cpp: // don't allow this b/c user could change to style that defines molecule,q +fix_property_atom.cpp: error->all(FLERR,"Atom style was redefined after using fix property/atom"); +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp: // loop over lines of atom info +fix_property_atom.cpp: // tokenize the line into values +fix_property_atom.cpp: // if I own atom tag, unpack its values +fix_property_atom.cpp: // assign words in line to per-atom vectors +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp: // 1st column = atom tag +fix_property_atom.cpp: // rest of columns = per-atom values +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp: // skip to Nth set of extra values +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_property_atom.cpp:/* ---------------------------------------------------------------------- +fix_property_atom.cpp:------------------------------------------------------------------------- */ +fix_read_restart.cpp:/* ---------------------------------------------------------------------- +fix_read_restart.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_read_restart.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_read_restart.cpp:------------------------------------------------------------------------- */ +fix_read_restart.cpp:/* ---------------------------------------------------------------------- */ +fix_read_restart.cpp: // perform initial allocation of atom-based array +fix_read_restart.cpp: // register with Atom class +fix_read_restart.cpp: // extra = copy of atom->extra +fix_read_restart.cpp:/* ---------------------------------------------------------------------- */ +fix_read_restart.cpp: // unregister callback to this fix from Atom class +fix_read_restart.cpp: // delete locally stored arrays +fix_read_restart.cpp:/* ---------------------------------------------------------------------- */ +fix_read_restart.cpp:/* ---------------------------------------------------------------------- +fix_read_restart.cpp:------------------------------------------------------------------------- */ +fix_read_restart.cpp:/* ---------------------------------------------------------------------- +fix_read_restart.cpp:------------------------------------------------------------------------- */ +fix_read_restart.cpp:/* ---------------------------------------------------------------------- +fix_read_restart.cpp:------------------------------------------------------------------------- */ +fix_read_restart.cpp:/* ---------------------------------------------------------------------- +fix_read_restart.cpp:------------------------------------------------------------------------- */ +fix_read_restart.cpp:/* ---------------------------------------------------------------------- +fix_read_restart.cpp:------------------------------------------------------------------------- */ +fix_recenter.cpp:/* ---------------------------------------------------------------------- +fix_recenter.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_recenter.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_recenter.cpp:------------------------------------------------------------------------- */ +fix_recenter.cpp:/* ---------------------------------------------------------------------- +fix_recenter.cpp:------------------------------------------------------------------------- */ +fix_recenter.cpp:/* ---------------------------------------------------------------------- */ +fix_recenter.cpp: // optional args +fix_recenter.cpp: // scale xcom,ycom,zcom +fix_recenter.cpp: // cannot have 0 atoms in group +fix_recenter.cpp:/* ---------------------------------------------------------------------- */ +fix_recenter.cpp:/* ---------------------------------------------------------------------- */ +fix_recenter.cpp: // warn if any integrate fix comes after this one +fix_recenter.cpp: // if any components of requested COM were INIT, store initial COM +fix_recenter.cpp:/* ---------------------------------------------------------------------- */ +fix_recenter.cpp: // target COM +fix_recenter.cpp: // bounding box around domain works for both orthogonal and triclinic +fix_recenter.cpp: // current COM +fix_recenter.cpp: // shift coords by difference between actual COM and requested COM +fix_recenter.cpp:/* ---------------------------------------------------------------------- */ +fix_recenter.cpp: // outermost level - operate recenter +fix_recenter.cpp: // all other levels - nothing +fix_recenter.cpp:/* ---------------------------------------------------------------------- */ +fix_recenter.cpp:/* ---------------------------------------------------------------------- */ +fix_respa.cpp:/* ---------------------------------------------------------------------- +fix_respa.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_respa.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_respa.cpp:------------------------------------------------------------------------- */ +fix_respa.cpp:/* ---------------------------------------------------------------------- */ +fix_respa.cpp: // nlevels = # of rRESPA levels +fix_respa.cpp: // optional arguments +fix_respa.cpp: // perform initial allocation of atom-based arrays +fix_respa.cpp: // register with Atom class +fix_respa.cpp:/* ---------------------------------------------------------------------- */ +fix_respa.cpp: // unregister callbacks to this fix from Atom class +fix_respa.cpp: // delete locally stored arrays +fix_respa.cpp:/* ---------------------------------------------------------------------- */ +fix_respa.cpp:/* ---------------------------------------------------------------------- +fix_respa.cpp:------------------------------------------------------------------------- */ +fix_respa.cpp:/* ---------------------------------------------------------------------- +fix_respa.cpp:------------------------------------------------------------------------- */ +fix_respa.cpp:/* ---------------------------------------------------------------------- +fix_respa.cpp:------------------------------------------------------------------------- */ +fix_respa.cpp:/* ---------------------------------------------------------------------- +fix_respa.cpp:------------------------------------------------------------------------- */ +fix_respa.cpp:/* ---------------------------------------------------------------------- +fix_respa.cpp:------------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- +fix_restrain.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_restrain.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_restrain.cpp:------------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- +fix_restrain.cpp:------------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- */ +fix_restrain.cpp: // parse args +fix_restrain.cpp: target[nrestrain] *= MY_PI / 180.0; +fix_restrain.cpp: target[nrestrain] *= MY_PI / 180.0; +fix_restrain.cpp: // require atom map to lookup atom IDs +fix_restrain.cpp:/* ---------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- */ +fix_restrain.cpp:/* ---------------------------------------------------------------------- +fix_restrain.cpp:---------------------------------------------------------------------- */ +fix_restrain.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_restrain.cpp: // newton_bond on: only processor owning i2 computes restraint +fix_restrain.cpp: // newton_bond off: only processors owning either of i1,i2 computes restraint +fix_restrain.cpp: // force & energy +fix_restrain.cpp: if (r > 0.0) fbond = -2.0*rk/r; +fix_restrain.cpp: // apply force to each of 2 atoms +fix_restrain.cpp:/* ---------------------------------------------------------------------- +fix_restrain.cpp:---------------------------------------------------------------------- */ +fix_restrain.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_restrain.cpp: // newton_bond on: only processor owning i2 computes restraint +fix_restrain.cpp: // newton_bond off: only processors owning any of i1-i3 computes restraint +fix_restrain.cpp: // 1st bond +fix_restrain.cpp: // 2nd bond +fix_restrain.cpp: // angle (cos and sin) +fix_restrain.cpp: c /= r1*r2; +fix_restrain.cpp: s = 1.0/s; +fix_restrain.cpp: // force & energy +fix_restrain.cpp: a11 = a*c / rsq1; +fix_restrain.cpp: a12 = -a / (r1*r2); +fix_restrain.cpp: a22 = a*c / rsq2; +fix_restrain.cpp: // apply force to each of 3 atoms +fix_restrain.cpp:/* ---------------------------------------------------------------------- +fix_restrain.cpp:---------------------------------------------------------------------- */ +fix_restrain.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_restrain.cpp: // newton_bond on: only processor owning i2 computes restraint +fix_restrain.cpp: // newton_bond off: only processors owning any of i1-i4 computes restraint +fix_restrain.cpp: // 1st bond +fix_restrain.cpp: // 2nd bond +fix_restrain.cpp: // 3rd bond +fix_restrain.cpp: if (rg > 0) rginv = 1.0/rg; +fix_restrain.cpp: if (rasq > 0) ra2inv = 1.0/rasq; +fix_restrain.cpp: if (rbsq > 0) rb2inv = 1.0/rbsq; +fix_restrain.cpp: // error check +fix_restrain.cpp: mult = 1; // multiplicity +fix_restrain.cpp: // apply force to each of 4 atoms +fix_restrain.cpp:/* ---------------------------------------------------------------------- +fix_restrain.cpp:------------------------------------------------------------------------- */ +fix_setforce.cpp:/* ---------------------------------------------------------------------- +fix_setforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_setforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_setforce.cpp:------------------------------------------------------------------------- */ +fix_setforce.cpp:/* ---------------------------------------------------------------------- */ +fix_setforce.cpp: // optional args +fix_setforce.cpp:/* ---------------------------------------------------------------------- */ +fix_setforce.cpp:/* ---------------------------------------------------------------------- */ +fix_setforce.cpp:/* ---------------------------------------------------------------------- */ +fix_setforce.cpp: // check variables +fix_setforce.cpp: // set index and check validity of region +fix_setforce.cpp: // cannot use non-zero forces for a minimization since no energy is integrated +fix_setforce.cpp: // use fix addforce instead +fix_setforce.cpp:/* ---------------------------------------------------------------------- */ +fix_setforce.cpp:/* ---------------------------------------------------------------------- */ +fix_setforce.cpp:/* ---------------------------------------------------------------------- */ +fix_setforce.cpp: // update region if necessary +fix_setforce.cpp: // reallocate sforce array if necessary +fix_setforce.cpp: // variable force, wrap with clear/add +fix_setforce.cpp:/* ---------------------------------------------------------------------- */ +fix_setforce.cpp: // set force to desired value on requested level, 0.0 on other levels +fix_setforce.cpp:/* ---------------------------------------------------------------------- */ +fix_setforce.cpp:/* ---------------------------------------------------------------------- +fix_setforce.cpp:------------------------------------------------------------------------- */ +fix_setforce.cpp: // only sum across procs one time +fix_setforce.cpp:/* ---------------------------------------------------------------------- +fix_setforce.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_shear_history.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ +fix_shear_history.cpp: if (newton_pair) comm_reverse = 1; // just for single npartner value +fix_shear_history.cpp: // variable-size history communicated via +fix_shear_history.cpp: // reverse_comm_fix_variable() +fix_shear_history.cpp: // perform initial allocation of atom-based arrays +fix_shear_history.cpp: // register with atom class +fix_shear_history.cpp: // initialize npartner to 0 so neighbor list creation is OK the 1st time +fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ +fix_shear_history.cpp: // unregister this fix so atom class doesn't invoke it any more +fix_shear_history.cpp: // delete locally stored arrays +fix_shear_history.cpp: // to better detect use-after-delete errors +fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp: create pages if first time or if neighbor pgsize/oneatom has changed +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp: b/c there is no guarantee of a current neigh list (even on continued run) +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp: onesided version for sphere contact with line/tri particles +fix_shear_history.cpp: neighbor list has I = sphere, J = line/tri +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp: // NOTE: all operations until very end are with nlocal_neigh <= current nlocal +fix_shear_history.cpp: // b/c previous neigh list was built with nlocal_neigh +fix_shear_history.cpp: // nlocal can be larger if other fixes added atoms at this pre_exchange() +fix_shear_history.cpp: // zero npartner for owned atoms +fix_shear_history.cpp: // clear 2 page data structures +fix_shear_history.cpp: // 1st loop over neighbor list, I = sphere, J = tri +fix_shear_history.cpp: // only calculate npartner for owned spheres +fix_shear_history.cpp: // get page chunks to store atom IDs and shear history for owned atoms +fix_shear_history.cpp: // 2nd loop over neighbor list, I = sphere, J = tri +fix_shear_history.cpp: // store atom IDs and shear history for owned spheres +fix_shear_history.cpp: // re-zero npartner to use as counter +fix_shear_history.cpp: // set maxtouch = max # of partners of any owned atom +fix_shear_history.cpp: // bump up comm->maxexchange_fix if necessary +fix_shear_history.cpp: // zero npartner values from previous nlocal_neigh to current nlocal +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp: newton on version, for sphere/sphere contacts +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp: // NOTE: all operations until very end are with +fix_shear_history.cpp: // nlocal_neigh <= current nlocal and nall_neigh +fix_shear_history.cpp: // b/c previous neigh list was built with nlocal_neigh,nghost_neigh +fix_shear_history.cpp: // nlocal can be larger if other fixes added atoms at this pre_exchange() +fix_shear_history.cpp: // zero npartner for owned+ghost atoms +fix_shear_history.cpp: // clear 2 page data structures +fix_shear_history.cpp: // 1st loop over neighbor list +fix_shear_history.cpp: // calculate npartner for owned+ghost atoms +fix_shear_history.cpp: // perform reverse comm to augment owned npartner counts with ghost counts +fix_shear_history.cpp: // get page chunks to store atom IDs and shear history for owned+ghost atoms +fix_shear_history.cpp: // 2nd loop over neighbor list +fix_shear_history.cpp: // store atom IDs and shear history for owned+ghost atoms +fix_shear_history.cpp: // re-zero npartner to use as counter +fix_shear_history.cpp: // perform reverse comm to augment +fix_shear_history.cpp: // owned atom partner/shearpartner with ghost info +fix_shear_history.cpp: // use variable variant b/c size of packed data can be arbitrarily large +fix_shear_history.cpp: // if many touching neighbors for large particle +fix_shear_history.cpp: // set maxtouch = max # of partners of any owned atom +fix_shear_history.cpp: // bump up comm->maxexchange_fix if necessary +fix_shear_history.cpp: // zero npartner values from previous nlocal_neigh to current nlocal +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp: newton off version, for sphere/sphere contacts +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp: // NOTE: all operations until very end are with nlocal_neigh <= current nlocal +fix_shear_history.cpp: // b/c previous neigh list was built with nlocal_neigh +fix_shear_history.cpp: // nlocal can be larger if other fixes added atoms at this pre_exchange() +fix_shear_history.cpp: // zero npartner for owned atoms +fix_shear_history.cpp: // clear 2 page data structures +fix_shear_history.cpp: // 1st loop over neighbor list +fix_shear_history.cpp: // calculate npartner for owned atoms +fix_shear_history.cpp: // get page chunks to store atom IDs and shear history for owned atoms +fix_shear_history.cpp: // 2nd loop over neighbor list +fix_shear_history.cpp: // store atom IDs and shear history for owned atoms +fix_shear_history.cpp: // re-zero npartner to use as counter +fix_shear_history.cpp: // set maxtouch = max # of partners of any owned atom +fix_shear_history.cpp: // bump up comm->maxexchange_fix if necessary +fix_shear_history.cpp: // zero npartner values from previous nlocal_neigh to current nlocal +fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp: // just copy pointers for partner and shearpartner +fix_shear_history.cpp: // b/c can't overwrite chunk allocation inside ipage,dpage +fix_shear_history.cpp: // incoming atoms in unpack_exchange just grab new chunks +fix_shear_history.cpp: // so are orphaning chunks for migrating atoms +fix_shear_history.cpp: // OK, b/c will reset ipage,dpage on next reneighboring +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp: // NOTE: how do I know comm buf is big enough if extreme # of touching neighs +fix_shear_history.cpp: // Comm::BUFEXTRA may need to be increased +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp: // allocate new chunks from ipage,dpage for incoming values +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp: // ipage = NULL if being called from granular pair style init() +fix_shear_history.cpp: // skip to Nth set of extra values +fix_shear_history.cpp: // allocate new chunks from ipage,dpage for incoming values +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_shear_history.cpp: // maxtouch_all = max # of touching partners across all procs +fix_shear_history.cpp:/* ---------------------------------------------------------------------- +fix_shear_history.cpp:------------------------------------------------------------------------- */ +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- +fix_spring_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_spring_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_spring_chunk.cpp:------------------------------------------------------------------------- */ +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_chunk.cpp: if (narg != 6) error->all(FLERR,"Illegal fix spring/chunk command"); +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_chunk.cpp: // decrement lock counter in compute chunk/atom, it if still exists +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_chunk.cpp: // current indices for idchunk and idcom +fix_spring_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk"); +fix_spring_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) +fix_spring_chunk.cpp: error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute"); +fix_spring_chunk.cpp: error->all(FLERR,"Com/chunk compute does not exist for fix spring/chunk"); +fix_spring_chunk.cpp: if (strcmp(ccom->style,"com/chunk") != 0) +fix_spring_chunk.cpp: error->all(FLERR,"Fix spring/chunk does not use com/chunk compute"); +fix_spring_chunk.cpp: // check that idchunk is consistent with ccom->idchunk +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_chunk.cpp: // check if first time cchunk will be queried via ccom +fix_spring_chunk.cpp: // if so, lock idchunk for as long as this fix is in place +fix_spring_chunk.cpp: // will be unlocked in destructor +fix_spring_chunk.cpp: // necessary b/c this fix stores original COM +fix_spring_chunk.cpp: // calculate current centers of mass for each chunk +fix_spring_chunk.cpp: // extract pointers from idchunk and idcom +fix_spring_chunk.cpp: // check if first time cchunk was queried via ccom +fix_spring_chunk.cpp: // if so, allocate com0,fcom and store initial COM +fix_spring_chunk.cpp: memory->create(com0,nchunk,3,"spring/chunk:com0"); +fix_spring_chunk.cpp: memory->create(fcom,nchunk,3,"spring/chunk:fcom"); +fix_spring_chunk.cpp: // calculate fcom = force on each COM, divided by masstotal +fix_spring_chunk.cpp: fcom[m][0] = k_spring*dx/r / masstotal[m]; +fix_spring_chunk.cpp: fcom[m][1] = k_spring*dy/r / masstotal[m]; +fix_spring_chunk.cpp: fcom[m][2] = k_spring*dz/r / masstotal[m]; +fix_spring_chunk.cpp: // apply restoring force to atoms in each chunk +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- +fix_spring_chunk.cpp:------------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- +fix_spring.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_spring.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_spring.cpp:------------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- +fix_spring.cpp:------------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp: // recheck that group 2 has not been deleted +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp: // fx,fy,fz = components of k * (r-r0) / masstotal +fix_spring.cpp: fx = k_spring*dx*dr/r; +fix_spring.cpp: fy = k_spring*dy*dr/r; +fix_spring.cpp: fz = k_spring*dz*dr/r; +fix_spring.cpp: fx /= masstotal; +fix_spring.cpp: fy /= masstotal; +fix_spring.cpp: fz /= masstotal; +fix_spring.cpp: // apply restoring force to atoms in group +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp: // fx,fy,fz = components of k * (r-r0) / masstotal +fix_spring.cpp: // fx2,fy2,fz2 = components of k * (r-r0) / masstotal2 +fix_spring.cpp: fx = k_spring*dx*dr/r; +fix_spring.cpp: fy = k_spring*dy*dr/r; +fix_spring.cpp: fz = k_spring*dz*dr/r; +fix_spring.cpp: fx2 = fx/masstotal2; +fix_spring.cpp: fy2 = fy/masstotal2; +fix_spring.cpp: fz2 = fz/masstotal2; +fix_spring.cpp: fx /= masstotal; +fix_spring.cpp: fy /= masstotal; +fix_spring.cpp: fz /= masstotal; +fix_spring.cpp: // apply restoring force to atoms in group +fix_spring.cpp: // f = -k*(r-r0)*mass/masstotal +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- +fix_spring.cpp:------------------------------------------------------------------------- */ +fix_spring.cpp:/* ---------------------------------------------------------------------- +fix_spring.cpp:------------------------------------------------------------------------- */ +fix_spring_rg.cpp:/* ---------------------------------------------------------------------- +fix_spring_rg.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_spring_rg.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_spring_rg.cpp:------------------------------------------------------------------------- */ +fix_spring_rg.cpp:/* ---------------------------------------------------------------------- +fix_spring_rg.cpp:------------------------------------------------------------------------- */ +fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_rg.cpp: if (narg != 5) error->all(FLERR,"Illegal fix spring/rg command"); +fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_rg.cpp: // if rg0 was specified as NULL, compute current Rg +fix_spring_rg.cpp: // only occurs on 1st run +fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_rg.cpp: // compute current Rg and center-of-mass +fix_spring_rg.cpp: // apply restoring force to atoms in group +fix_spring_rg.cpp: // f = -k*(r-r0)*mass/masstotal +fix_spring_rg.cpp: term1 = 2.0 * k * (1.0 - rg0/rg); +fix_spring_rg.cpp: if (rmass) massfrac = rmass[i]/masstotal; +fix_spring_rg.cpp: else massfrac = mass[type[i]]/masstotal; +fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_spring_self.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_self.cpp: error->all(FLERR,"Illegal fix spring/self command"); +fix_spring_self.cpp: if (k <= 0.0) error->all(FLERR,"Illegal fix spring/self command"); +fix_spring_self.cpp: } else error->all(FLERR,"Illegal fix spring/self command"); +fix_spring_self.cpp: // perform initial allocation of atom-based array +fix_spring_self.cpp: // register with Atom class +fix_spring_self.cpp: // xoriginal = initial unwrapped positions of atoms +fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_self.cpp: // unregister callbacks to this fix from Atom class +fix_spring_self.cpp: // delete locally stored array +fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp: memory->grow(xoriginal,nmax,3,"fix_spring/self:xoriginal"); +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp: // skip to Nth set of extra values +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_spring_self.cpp:/* ---------------------------------------------------------------------- +fix_spring_self.cpp:------------------------------------------------------------------------- */ +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_store.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp:/* ---------------------------------------------------------------------- */ +fix_store.cpp: // 4th arg determines GLOBAL vs PERATOM values +fix_store.cpp: // syntax: id group style global nrow ncol +fix_store.cpp: // Nrow by Ncol array of global values +fix_store.cpp: // Ncol = 1 is vector, Ncol > 1 is array +fix_store.cpp: // syntax: id group style peratom 0/1 nvalues +fix_store.cpp: // 0/1 flag = not-store or store peratom values in restart file +fix_store.cpp: // nvalues = # of peratom values, N = 1 is vector, N > 1 is array +fix_store.cpp: // GLOBAL values are always written to restart file +fix_store.cpp: // PERATOM restart_peratom is set by caller +fix_store.cpp: // allocate vector or array and restart buffer rbuf +fix_store.cpp: // for PERATOM, register with Atom class +fix_store.cpp: if (vecflag) memory->create(vstore,nrow,"fix/store:vstore"); +fix_store.cpp: else memory->create(astore,nrow,ncol,"fix/store:astore"); +fix_store.cpp: memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf"); +fix_store.cpp: // zero the storage +fix_store.cpp: // PERATOM may be comm->exchanged before filled by caller +fix_store.cpp:/* ---------------------------------------------------------------------- */ +fix_store.cpp: // unregister callbacks to this fix from Atom class +fix_store.cpp:/* ---------------------------------------------------------------------- */ +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp: reset size of global vector/array +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp: if (vecflag) memory->create(vstore,nrow,"fix/store:vstore"); +fix_store.cpp: else memory->create(astore,nrow,ncol,"fix/store:astore"); +fix_store.cpp: memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf"); +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp: // fill rbuf with size and vec/array values +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp: // first 2 values in buf are vec/array sizes +fix_store.cpp: // if size of vec/array has changed, +fix_store.cpp: // means the restart file is setting size of vec or array and doing init +fix_store.cpp: // because caller did not know size at time this fix was instantiated +fix_store.cpp: // reallocate vstore or astore accordingly +fix_store.cpp: if (vecflag) memory->create(vstore,nrow,"fix/store:vstore"); +fix_store.cpp: else memory->create(astore,nrow,ncol,"fix/store:astore"); +fix_store.cpp: memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf"); +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp: // skip to Nth set of extra values +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store.cpp:/* ---------------------------------------------------------------------- +fix_store.cpp:------------------------------------------------------------------------- */ +fix_store_force.cpp:/* ---------------------------------------------------------------------- +fix_store_force.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_store_force.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_store_force.cpp:------------------------------------------------------------------------- */ +fix_store_force.cpp:/* ---------------------------------------------------------------------- */ +fix_store_force.cpp: if (narg < 3) error->all(FLERR,"Illegal fix store/coord command"); +fix_store_force.cpp: memory->create(foriginal,nmax,3,"store/force:foriginal"); +fix_store_force.cpp: // zero the array since dump may access it on timestep 0 +fix_store_force.cpp: // zero the array since a variable may access it before first run +fix_store_force.cpp:/* ---------------------------------------------------------------------- */ +fix_store_force.cpp:/* ---------------------------------------------------------------------- */ +fix_store_force.cpp:/* ---------------------------------------------------------------------- */ +fix_store_force.cpp:/* ---------------------------------------------------------------------- */ +fix_store_force.cpp:/* ---------------------------------------------------------------------- */ +fix_store_force.cpp:/* ---------------------------------------------------------------------- */ +fix_store_force.cpp: memory->create(foriginal,nmax,3,"store/force:foriginal"); +fix_store_force.cpp:/* ---------------------------------------------------------------------- */ +fix_store_force.cpp:/* ---------------------------------------------------------------------- */ +fix_store_force.cpp:/* ---------------------------------------------------------------------- +fix_store_force.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_store_state.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: if (narg < 5) error->all(FLERR,"Illegal fix store/state command"); +fix_store_state.cpp: if (nevery < 0) error->all(FLERR,"Illegal fix store/state command"); +fix_store_state.cpp: // parse values until one isn't recognized +fix_store_state.cpp: // customize a new keyword by adding to if statement +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); +fix_store_state.cpp: error->all(FLERR,"Illegal fix store/state command"); +fix_store_state.cpp: // optional args +fix_store_state.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix store/state command"); +fix_store_state.cpp: else error->all(FLERR,"Illegal fix store/state command"); +fix_store_state.cpp: } else error->all(FLERR,"Illegal fix store/state command"); +fix_store_state.cpp: // error check +fix_store_state.cpp: error->all(FLERR,"Compute ID for fix store/state does not exist"); +fix_store_state.cpp: error->all(FLERR,"Fix store/state compute " +fix_store_state.cpp: error->all(FLERR,"Fix store/state compute does not " +fix_store_state.cpp: "Fix store/state compute does not " +fix_store_state.cpp: "Fix store/state compute array is accessed out-of-range"); +fix_store_state.cpp: "Custom integer vector for fix store/state does not exist"); +fix_store_state.cpp: "Custom floating point vector for fix store/state does not exist"); +fix_store_state.cpp: "Fix ID for fix store/state does not exist"); +fix_store_state.cpp: "Fix store/state fix does not calculate per-atom values"); +fix_store_state.cpp: "Fix store/state fix does not calculate a per-atom vector"); +fix_store_state.cpp: "Fix store/state fix does not calculate a per-atom array"); +fix_store_state.cpp: "Fix store/state fix array is accessed out-of-range"); +fix_store_state.cpp: "Fix for fix store/state not computed at compatible time"); +fix_store_state.cpp: error->all(FLERR,"Variable name for fix store/state does not exist"); +fix_store_state.cpp: error->all(FLERR,"Fix store/state variable is not atom-style variable"); +fix_store_state.cpp: // this fix produces either a per-atom vector or array +fix_store_state.cpp: // perform initial allocation of atom-based array +fix_store_state.cpp: // register with Atom class +fix_store_state.cpp: // zero the array since dump may access it on timestep 0 +fix_store_state.cpp: // zero the array since a variable may access it before first run +fix_store_state.cpp: // store current values for keywords but not for compute, fix, variable +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: // unregister callbacks to this fix from Atom class +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: // set indices and check validity of all computes,fixes,variables +fix_store_state.cpp: // no error check if end_of_step() will not be called +fix_store_state.cpp: error->all(FLERR,"Compute ID for fix store/state does not exist"); +fix_store_state.cpp: "Custom integer vector for fix store/state does not exist"); +fix_store_state.cpp: "Custom floating point vector for fix store/state does not exist"); +fix_store_state.cpp: error->all(FLERR,"Fix ID for fix store/state does not exist"); +fix_store_state.cpp: error->all(FLERR,"Variable name for fix store/state does not exist"); +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: // if first invocation, store current values for compute, fix, variable +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: // compute com if comflag set +fix_store_state.cpp: // if any compute/fix/variable and nevery, wrap with clear/add +fix_store_state.cpp: // fill vector or array with per-atom values +fix_store_state.cpp: // invoke compute if not previously invoked +fix_store_state.cpp: // access fix fields, guaranteed to be ready +fix_store_state.cpp: // access custom atom property fields +fix_store_state.cpp: // evaluate atom-style variable +fix_store_state.cpp: // if any compute/fix/variable and nevery, wrap with clear/add +fix_store_state.cpp: const bigint nextstep = (update->ntimestep/nevery)*nevery + nevery; +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp: memory->grow(values,nmax,nvalues,"store/state:values"); +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp: // skip to Nth set of extra values +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- +fix_store_state.cpp: one method for every keyword fix store/state can archive +fix_store_state.cpp:------------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: double invxprd = 1.0/domain->xprd; +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: double invyprd = 1.0/domain->yprd; +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: double invzprd = 1.0/domain->zprd; +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: double invxprd = 1.0/domain->xprd; +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: double invyprd = 1.0/domain->yprd; +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp: double invzprd = 1.0/domain->zprd; +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_store_state.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- +fix_temp_berendsen.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_temp_berendsen.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_temp_berendsen.cpp:------------------------------------------------------------------------- */ +fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_berendsen.cpp: if (narg != 6) error->all(FLERR,"Illegal fix temp/berendsen command"); +fix_temp_berendsen.cpp: // Berendsen thermostat should be applied every step +fix_temp_berendsen.cpp: // error checks +fix_temp_berendsen.cpp: error->all(FLERR,"Fix temp/berendsen period must be > 0.0"); +fix_temp_berendsen.cpp: // create a new compute temp style +fix_temp_berendsen.cpp: // id = fix-ID + temp, compute group = fix group +fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_berendsen.cpp: // delete temperature if fix created it +fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_berendsen.cpp: // check variable +fix_temp_berendsen.cpp: error->all(FLERR,"Variable name for fix temp/berendsen does not exist"); +fix_temp_berendsen.cpp: else error->all(FLERR,"Variable for fix temp/berendsen is invalid style"); +fix_temp_berendsen.cpp: error->all(FLERR,"Temperature ID for fix temp/berendsen does not exist"); +fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_berendsen.cpp: // there is nothing to do, if there are no degrees of freedom +fix_temp_berendsen.cpp: "Computed temperature for fix temp/berendsen cannot be 0.0"); +fix_temp_berendsen.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_temp_berendsen.cpp: // set current t_target +fix_temp_berendsen.cpp: // if variable temp, evaluate variable, wrap with clear/add +fix_temp_berendsen.cpp: "Fix temp/berendsen variable returned negative temperature"); +fix_temp_berendsen.cpp: // rescale velocities by lamda +fix_temp_berendsen.cpp: // for BIAS: +fix_temp_berendsen.cpp: // temperature is current, so do not need to re-compute +fix_temp_berendsen.cpp: // OK to not test returned v = 0, since lamda is multiplied by v +fix_temp_berendsen.cpp: double lamda = sqrt(1.0 + update->dt/t_period*(t_target/t_current - 1.0)); +fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- +fix_temp_berendsen.cpp:------------------------------------------------------------------------- */ +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- +fix_temp_csld.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_temp_csld.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_temp_csld.cpp:------------------------------------------------------------------------- */ +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- +fix_temp_csld.cpp:------------------------------------------------------------------------- */ +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csld.cpp: if (narg != 7) error->all(FLERR,"Illegal fix temp/csld command"); +fix_temp_csld.cpp: // CSLD thermostat should be applied every step +fix_temp_csld.cpp: // error checks +fix_temp_csld.cpp: if (t_period <= 0.0) error->all(FLERR,"Illegal fix temp/csld command"); +fix_temp_csld.cpp: if (seed <= 0) error->all(FLERR,"Illegal fix temp/csld command"); +fix_temp_csld.cpp: // create a new compute temp style +fix_temp_csld.cpp: // id = fix-ID + temp, compute group = fix group +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csld.cpp: // delete temperature if fix created it +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csld.cpp: // we cannot handle constraints via rattle or shake correctly. +fix_temp_csld.cpp: error->all(FLERR,"Fix temp/csld is not compatible with fix rattle or fix shake"); +fix_temp_csld.cpp: // check variable +fix_temp_csld.cpp: error->all(FLERR,"Variable name for fix temp/csld does not exist"); +fix_temp_csld.cpp: else error->all(FLERR,"Variable for fix temp/csld is invalid style"); +fix_temp_csld.cpp: error->all(FLERR,"Temperature ID for fix temp/csld does not exist"); +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csld.cpp: // set current t_target +fix_temp_csld.cpp: // if variable temp, evaluate variable, wrap with clear/add +fix_temp_csld.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_temp_csld.cpp: "Fix temp/csld variable returned negative temperature"); +fix_temp_csld.cpp: // there is nothing to do, if there are no degrees of freedom +fix_temp_csld.cpp: // adjust holding space, if needed and copy existing velocities +fix_temp_csld.cpp: // The CSLD thermostat is a linear combination of old and new velocities, +fix_temp_csld.cpp: // where the new ones are randomly chosen from a gaussian distribution. +fix_temp_csld.cpp: // see Bussi and Parrinello, Phys. Rev. E (2007). +fix_temp_csld.cpp: const double factor = 1.0/sqrt(m); +fix_temp_csld.cpp: // mixing factors +fix_temp_csld.cpp: const double c1 = exp(-update->dt/t_period); +fix_temp_csld.cpp: const double c2 = sqrt((1.0-c1*c1)*t_target/temperature->compute_scalar()); +fix_temp_csld.cpp: // tally the kinetic energy transferred between heat bath and system +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csld.cpp:/* ---------------------------------------------------------------------- +fix_temp_csld.cpp:------------------------------------------------------------------------- */ +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- +fix_temp_csvr.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_temp_csvr.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_temp_csvr.cpp:------------------------------------------------------------------------- */ +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- +fix_temp_csvr.cpp:------------------------------------------------------------------------- */ +fix_temp_csvr.cpp: // make certain, that -log() doesn't overflow. +fix_temp_csvr.cpp: y=v2/v1; +fix_temp_csvr.cpp: if (am*log(x/am)-s*y < -700 || v1<0.00001) { +fix_temp_csvr.cpp: e=(1.0+y*y)*exp(am*log(x/am)-s*y); +fix_temp_csvr.cpp:/* ------------------------------------------------------------------- +fix_temp_csvr.cpp:---------------------------------------------------------------------- */ +fix_temp_csvr.cpp: return 2.0 * gamdev(nn / 2); +fix_temp_csvr.cpp: return 2.0 * gamdev((nn-1) / 2) + rr*rr; +fix_temp_csvr.cpp:/* ------------------------------------------------------------------- +fix_temp_csvr.cpp:---------------------------------------------------------------------- */ +fix_temp_csvr.cpp: const double c1 = exp(-update->dt/t_period); +fix_temp_csvr.cpp: const double c2 = (1.0-c1)*ekin_new/ekin_old/tdof; +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csvr.cpp: if (narg != 7) error->all(FLERR,"Illegal fix temp/csvr command"); +fix_temp_csvr.cpp: // CSVR thermostat should be applied every step +fix_temp_csvr.cpp: // error checks +fix_temp_csvr.cpp: if (t_period <= 0.0) error->all(FLERR,"Illegal fix temp/csvr command"); +fix_temp_csvr.cpp: if (seed <= 0) error->all(FLERR,"Illegal fix temp/csvr command"); +fix_temp_csvr.cpp: // create a new compute temp style +fix_temp_csvr.cpp: // id = fix-ID + temp, compute group = fix group +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csvr.cpp: // delete temperature if fix created it +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csvr.cpp: // check variable +fix_temp_csvr.cpp: error->all(FLERR,"Variable name for fix temp/csvr does not exist"); +fix_temp_csvr.cpp: else error->all(FLERR,"Variable for fix temp/csvr is invalid style"); +fix_temp_csvr.cpp: error->all(FLERR,"Temperature ID for fix temp/csvr does not exist"); +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csvr.cpp: // set current t_target +fix_temp_csvr.cpp: // if variable temp, evaluate variable, wrap with clear/add +fix_temp_csvr.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_temp_csvr.cpp: "Fix temp/csvr variable returned negative temperature"); +fix_temp_csvr.cpp: // there is nothing to do, if there are no degrees of freedom +fix_temp_csvr.cpp: // compute velocity scaling factor on root node and broadcast +fix_temp_csvr.cpp: // tally the kinetic energy transferred between heat bath and system +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- +fix_temp_csvr.cpp:------------------------------------------------------------------------- */ +fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- +fix_temp_rescale.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_temp_rescale.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_temp_rescale.cpp:------------------------------------------------------------------------- */ +fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_rescale.cpp: if (narg < 8) error->all(FLERR,"Illegal fix temp/rescale command"); +fix_temp_rescale.cpp: if (nevery <= 0) error->all(FLERR,"Illegal fix temp/rescale command"); +fix_temp_rescale.cpp: // create a new compute temp +fix_temp_rescale.cpp: // id = fix-ID + temp, compute group = fix group +fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_rescale.cpp: // delete temperature if fix created it +fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_rescale.cpp: // check variable +fix_temp_rescale.cpp: error->all(FLERR,"Variable name for fix temp/rescale does not exist"); +fix_temp_rescale.cpp: else error->all(FLERR,"Variable for fix temp/rescale is invalid style"); +fix_temp_rescale.cpp: error->all(FLERR,"Temperature ID for fix temp/rescale does not exist"); +fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_rescale.cpp: // there is nothing to do, if there are no degrees of freedom +fix_temp_rescale.cpp: // protect against division by zero +fix_temp_rescale.cpp: error->all(FLERR,"Computed temperature for fix temp/rescale cannot be 0.0"); +fix_temp_rescale.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_temp_rescale.cpp: // set current t_target +fix_temp_rescale.cpp: // if variable temp, evaluate variable, wrap with clear/add +fix_temp_rescale.cpp: "Fix temp/rescale variable returned negative temperature"); +fix_temp_rescale.cpp: // rescale velocity of appropriate atoms if outside window +fix_temp_rescale.cpp: // for BIAS: +fix_temp_rescale.cpp: // temperature is current, so do not need to re-compute +fix_temp_rescale.cpp: // OK to not test returned v = 0, since factor is multiplied by v +fix_temp_rescale.cpp: double factor = sqrt(t_target/t_current); +fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ +fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- +fix_temp_rescale.cpp:------------------------------------------------------------------------- */ +fix_tmd.cpp:/* ---------------------------------------------------------------------- +fix_tmd.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_tmd.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_tmd.cpp:------------------------------------------------------------------------- */ +fix_tmd.cpp:/* ---------------------------------------------------------------------- +fix_tmd.cpp:------------------------------------------------------------------------- */ +fix_tmd.cpp:/* ---------------------------------------------------------------------- */ +fix_tmd.cpp: // perform initial allocation of atom-based arrays +fix_tmd.cpp: // register with Atom class +fix_tmd.cpp: // make sure an atom map exists before reading in target coordinates +fix_tmd.cpp: // read from arg[4] and store coordinates of final target in xf +fix_tmd.cpp: // open arg[6] statistics file and write header +fix_tmd.cpp: // rho_start = initial rho +fix_tmd.cpp: // xold = initial x or 0.0 if not in group +fix_tmd.cpp: rho_start = sqrt(rho_start_total/masstotal); +fix_tmd.cpp:/* ---------------------------------------------------------------------- */ +fix_tmd.cpp: // unregister callbacks to this fix from Atom class +fix_tmd.cpp: // delete locally stored arrays +fix_tmd.cpp:/* ---------------------------------------------------------------------- */ +fix_tmd.cpp:/* ---------------------------------------------------------------------- */ +fix_tmd.cpp: // check that no integrator fix comes after a TMD fix +fix_tmd.cpp: // timesteps +fix_tmd.cpp:/* ---------------------------------------------------------------------- */ +fix_tmd.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +fix_tmd.cpp: // compute the Lagrange multiplier +fix_tmd.cpp: a = abetotal[0]/masstotal; +fix_tmd.cpp: b = 2.0*abetotal[1]/masstotal; +fix_tmd.cpp: e = abetotal[2]/masstotal; +fix_tmd.cpp: if (b >= 0) gamma_max = (-b - sqrt(d))/(2*a); +fix_tmd.cpp: else gamma_max = (-b + sqrt(d))/(2*a); +fix_tmd.cpp: gamma_back = c/(a*gamma_max); +fix_tmd.cpp: if (b >= 0) gamma_max = (-b - sqrt(d))/(2*a); +fix_tmd.cpp: else gamma_max = (-b + sqrt(d))/(2*a); +fix_tmd.cpp: gamma_forward = c/(a*gamma_max); +fix_tmd.cpp: // stat write of mean constraint force based on previous time step constraint +fix_tmd.cpp: (-frtotal - kttotal/dtv/dtf)*(rho_target - rho_old)/rho_old; +fix_tmd.cpp: lambda = gamma_back*rho_old*masstotal/dtv/dtf; +fix_tmd.cpp: // apply the constraint and save constrained positions for next step +fix_tmd.cpp: dtfm = dtf / mass[type[i]]; +fix_tmd.cpp: v[i][0] += gamma_forward*dxold/dtv; +fix_tmd.cpp: f[i][0] += gamma_forward*dxold/dtv/dtfm; +fix_tmd.cpp: v[i][1] += gamma_forward*dyold/dtv; +fix_tmd.cpp: f[i][1] += gamma_forward*dyold/dtv/dtfm; +fix_tmd.cpp: v[i][2] += gamma_forward*dzold/dtv; +fix_tmd.cpp: f[i][2] += gamma_forward*dzold/dtv/dtfm; +fix_tmd.cpp:/* ---------------------------------------------------------------------- */ +fix_tmd.cpp: if (flag) return; // only used by NPT,NPH +fix_tmd.cpp:/* ---------------------------------------------------------------------- +fix_tmd.cpp:------------------------------------------------------------------------- */ +fix_tmd.cpp:/* ---------------------------------------------------------------------- +fix_tmd.cpp:------------------------------------------------------------------------- */ +fix_tmd.cpp:/* ---------------------------------------------------------------------- +fix_tmd.cpp:------------------------------------------------------------------------- */ +fix_tmd.cpp:/* ---------------------------------------------------------------------- +fix_tmd.cpp:------------------------------------------------------------------------- */ +fix_tmd.cpp:/* ---------------------------------------------------------------------- +fix_tmd.cpp:------------------------------------------------------------------------- */ +fix_tmd.cpp:/* ---------------------------------------------------------------------- +fix_tmd.cpp:------------------------------------------------------------------------- */ +fix_tmd.cpp: MPI_Bcast(&eof,sizeof(char *)/sizeof(char),MPI_CHAR,0,world); +fix_tmd.cpp: // clean up +fix_tmd.cpp: // check that all atoms in group were listed in target file +fix_tmd.cpp: // set xf = 0.0 for atoms not in group +fix_tmd.cpp:/* ---------------------------------------------------------------------- +fix_tmd.cpp:------------------------------------------------------------------------- */ +fix_tmd.cpp:/* ---------------------------------------------------------------------- */ +fix_vector.cpp:/* ---------------------------------------------------------------------- +fix_vector.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_vector.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_vector.cpp:------------------------------------------------------------------------- */ +fix_vector.cpp:/* ---------------------------------------------------------------------- */ +fix_vector.cpp: // setup and error check +fix_vector.cpp: // for fix inputs, check that fix frequency is acceptable +fix_vector.cpp: // this fix produces either a global vector or array +fix_vector.cpp: // intensive/extensive flags set by compute,fix,variable that produces value +fix_vector.cpp: "intensive/extensive from these inputs"); +fix_vector.cpp: // ncount = current size of vector or array +fix_vector.cpp: // nextstep = next step on which end_of_step does something +fix_vector.cpp: // add nextstep to all computes that store invocation times +fix_vector.cpp: // since don't know a priori which are invoked by this fix +fix_vector.cpp: // once in end_of_step() can set timestep for ones actually invoked +fix_vector.cpp: nextstep = (update->ntimestep/nevery)*nevery; +fix_vector.cpp: // initialstep = first step the vector/array will store values for +fix_vector.cpp:/* ---------------------------------------------------------------------- */ +fix_vector.cpp:/* ---------------------------------------------------------------------- */ +fix_vector.cpp:/* ---------------------------------------------------------------------- */ +fix_vector.cpp: // set current indices for all computes,fixes,variables +fix_vector.cpp: // reallocate vector or array for accumulated size at end of run +fix_vector.cpp: // use endstep to allow for subsequent runs with "pre no" +fix_vector.cpp: // nsize = # of entries from initialstep to finalstep +fix_vector.cpp: bigint finalstep = update->endstep/nevery * nevery; +fix_vector.cpp: ncountmax = (finalstep-initialstep)/nevery + 1; +fix_vector.cpp:/* ---------------------------------------------------------------------- +fix_vector.cpp:------------------------------------------------------------------------- */ +fix_vector.cpp:/* ---------------------------------------------------------------------- */ +fix_vector.cpp: // skip if not step which requires doing something +fix_vector.cpp: // accumulate results of computes,fixes,variables to local copy +fix_vector.cpp: // compute/fix/variable may invoke computes so wrap with clear/add +fix_vector.cpp: // invoke compute if not previously invoked +fix_vector.cpp: // access fix fields, guaranteed to be ready +fix_vector.cpp: // evaluate equal-style or vector-style variable +fix_vector.cpp: // trigger computes on next needed step +fix_vector.cpp: // update size of vector or array +fix_vector.cpp:/* ---------------------------------------------------------------------- +fix_vector.cpp:------------------------------------------------------------------------- */ +fix_vector.cpp:/* ---------------------------------------------------------------------- +fix_vector.cpp:------------------------------------------------------------------------- */ +fix_viscous.cpp:/* ---------------------------------------------------------------------- +fix_viscous.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_viscous.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_viscous.cpp:------------------------------------------------------------------------- */ +fix_viscous.cpp:/* ---------------------------------------------------------------------- */ +fix_viscous.cpp: // optional args +fix_viscous.cpp:/* ---------------------------------------------------------------------- */ +fix_viscous.cpp:/* ---------------------------------------------------------------------- */ +fix_viscous.cpp:/* ---------------------------------------------------------------------- */ +fix_viscous.cpp:/* ---------------------------------------------------------------------- */ +fix_viscous.cpp:/* ---------------------------------------------------------------------- */ +fix_viscous.cpp:/* ---------------------------------------------------------------------- */ +fix_viscous.cpp: // apply drag force to atoms in group +fix_viscous.cpp: // direction is opposed to velocity vector +fix_viscous.cpp: // magnitude depends on atom type +fix_viscous.cpp:/* ---------------------------------------------------------------------- */ +fix_viscous.cpp:/* ---------------------------------------------------------------------- */ +fix_wall.cpp:/* ---------------------------------------------------------------------- +fix_wall.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_wall.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_wall.cpp:------------------------------------------------------------------------- */ +fix_wall.cpp:/* ---------------------------------------------------------------------- */ +fix_wall.cpp: // parse args +fix_wall.cpp: int dim = wallwhich[nwall] / 2; +fix_wall.cpp: // error checks +fix_wall.cpp: error->all(FLERR,"Cannot use fix wall zlo/zhi for a 2d simulation"); +fix_wall.cpp: // scale factors for wall position for CONSTANT and VARIABLE walls +fix_wall.cpp: // set xflag if any wall positions are variable +fix_wall.cpp: // set varflag if any wall positions or parameters are variable +fix_wall.cpp: // set wstyle to VARIABLE if either epsilon or sigma is a variable +fix_wall.cpp:/* ---------------------------------------------------------------------- */ +fix_wall.cpp:/* ---------------------------------------------------------------------- */ +fix_wall.cpp: // FLD implicit needs to invoke wall forces before pair style +fix_wall.cpp:/* ---------------------------------------------------------------------- */ +fix_wall.cpp: // setup coefficients +fix_wall.cpp:/* ---------------------------------------------------------------------- */ +fix_wall.cpp:/* ---------------------------------------------------------------------- */ +fix_wall.cpp:/* ---------------------------------------------------------------------- +fix_wall.cpp:------------------------------------------------------------------------- */ +fix_wall.cpp:/* ---------------------------------------------------------------------- */ +fix_wall.cpp: // coord = current position of wall +fix_wall.cpp: // evaluate variables if necessary, wrap with clear/add +fix_wall.cpp: // for epsilon/sigma variables need to re-invoke precompute() +fix_wall.cpp:/* ---------------------------------------------------------------------- */ +fix_wall.cpp:/* ---------------------------------------------------------------------- */ +fix_wall.cpp:/* ---------------------------------------------------------------------- +fix_wall.cpp:------------------------------------------------------------------------- */ +fix_wall.cpp: // only sum across procs one time +fix_wall.cpp:/* ---------------------------------------------------------------------- +fix_wall.cpp:------------------------------------------------------------------------- */ +fix_wall.cpp: // only sum across procs one time +fix_wall_harmonic.cpp:/* ---------------------------------------------------------------------- +fix_wall_harmonic.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_wall_harmonic.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_wall_harmonic.cpp:------------------------------------------------------------------------- */ +fix_wall_harmonic.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_harmonic.cpp:/* ---------------------------------------------------------------------- +fix_wall_harmonic.cpp:------------------------------------------------------------------------- */ +fix_wall_harmonic.cpp: int dim = which / 2; +fix_wall_lj1043.cpp:/* ---------------------------------------------------------------------- +fix_wall_lj1043.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_wall_lj1043.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_wall_lj1043.cpp:------------------------------------------------------------------------- */ +fix_wall_lj1043.cpp:/* ---------------------------------------------------------------------- +fix_wall_lj1043.cpp:------------------------------------------------------------------------- */ +fix_wall_lj1043.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_lj1043.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_lj1043.cpp: coeff1[m] = MY_2PI * 2.0/5.0 * epsilon[m] * pow(sigma[m],10.0); +fix_wall_lj1043.cpp: coeff3[m] = MY_2PI * pow(2.0,1/2.0) / 3 * epsilon[m] * pow(sigma[m],3.0); +fix_wall_lj1043.cpp: coeff4[m] = 0.61 / pow(2.0,1/2.0) * sigma[m]; +fix_wall_lj1043.cpp: double rinv = 1.0/cutoff[m]; +fix_wall_lj1043.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_lj1043.cpp: int dim = which / 2; +fix_wall_lj1043.cpp: rinv = 1.0/delta; +fix_wall_lj126.cpp:/* ---------------------------------------------------------------------- +fix_wall_lj126.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_wall_lj126.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_wall_lj126.cpp:------------------------------------------------------------------------- */ +fix_wall_lj126.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_lj126.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_lj126.cpp: double r2inv = 1.0/(cutoff[m]*cutoff[m]); +fix_wall_lj126.cpp:/* ---------------------------------------------------------------------- +fix_wall_lj126.cpp:------------------------------------------------------------------------- */ +fix_wall_lj126.cpp: int dim = which / 2; +fix_wall_lj126.cpp: rinv = 1.0/delta; +fix_wall_lj93.cpp:/* ---------------------------------------------------------------------- +fix_wall_lj93.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_wall_lj93.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_wall_lj93.cpp:------------------------------------------------------------------------- */ +fix_wall_lj93.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_lj93.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_lj93.cpp: coeff1[m] = 6.0/5.0 * epsilon[m] * pow(sigma[m],9.0); +fix_wall_lj93.cpp: coeff3[m] = 2.0/15.0 * epsilon[m] * pow(sigma[m],9.0); +fix_wall_lj93.cpp: double rinv = 1.0/cutoff[m]; +fix_wall_lj93.cpp:/* ---------------------------------------------------------------------- +fix_wall_lj93.cpp:------------------------------------------------------------------------- */ +fix_wall_lj93.cpp: int dim = which / 2; +fix_wall_lj93.cpp: rinv = 1.0/delta; +fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- +fix_wall_reflect.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_wall_reflect.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_wall_reflect.cpp:------------------------------------------------------------------------- */ +fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_reflect.cpp: if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command"); +fix_wall_reflect.cpp: // parse args +fix_wall_reflect.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/reflect command"); +fix_wall_reflect.cpp: error->all(FLERR,"Wall defined twice in fix wall/reflect command"); +fix_wall_reflect.cpp: int dim = wallwhich[nwall] / 2; +fix_wall_reflect.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal wall/reflect command"); +fix_wall_reflect.cpp: else error->all(FLERR,"Illegal fix wall/reflect command"); +fix_wall_reflect.cpp: } else error->all(FLERR,"Illegal fix wall/reflect command"); +fix_wall_reflect.cpp: // error check +fix_wall_reflect.cpp: error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension"); +fix_wall_reflect.cpp: error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension"); +fix_wall_reflect.cpp: error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension"); +fix_wall_reflect.cpp: "Cannot use fix wall/reflect zlo/zhi for a 2d simulation"); +fix_wall_reflect.cpp: // scale factors for CONSTANT and VARIABLE walls +fix_wall_reflect.cpp: // set varflag if any wall positions are variable +fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_reflect.cpp: error->all(FLERR,"Variable name for fix wall/reflect does not exist"); +fix_wall_reflect.cpp: error->all(FLERR,"Variable for fix wall/reflect is invalid style"); +fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_reflect.cpp: // coord = current position of wall +fix_wall_reflect.cpp: // evaluate variable if necessary, wrap with clear/add +fix_wall_reflect.cpp: dim = wallwhich[m] / 2; +fix_wall_region.cpp:/* ---------------------------------------------------------------------- +fix_wall_region.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +fix_wall_region.cpp: http://lammps.sandia.gov, Sandia National Laboratories +fix_wall_region.cpp:------------------------------------------------------------------------- */ +fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_region.cpp: if (narg != 8) error->all(FLERR,"Illegal fix wall/region command"); +fix_wall_region.cpp: // parse args +fix_wall_region.cpp: error->all(FLERR,"Region ID for fix wall/region does not exist"); +fix_wall_region.cpp: else error->all(FLERR,"Illegal fix wall/region command"); +fix_wall_region.cpp: if (cutoff <= 0.0) error->all(FLERR,"Fix wall/region cutoff <= 0.0"); +fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_region.cpp: // set index and check validity of region +fix_wall_region.cpp: error->all(FLERR,"Region ID for fix wall/region does not exist"); +fix_wall_region.cpp: // error checks for style COLLOID +fix_wall_region.cpp: // insure all particles in group are extended particles +fix_wall_region.cpp: error->all(FLERR,"Fix wall/region colloid requires atom style sphere"); +fix_wall_region.cpp: error->all(FLERR,"Fix wall/region colloid requires extended particles"); +fix_wall_region.cpp: // setup coefficients for each style +fix_wall_region.cpp: coeff1 = 6.0/5.0 * epsilon * pow(sigma,9.0); +fix_wall_region.cpp: coeff3 = 2.0/15.0 * epsilon * pow(sigma,9.0); +fix_wall_region.cpp: double rinv = 1.0/cutoff; +fix_wall_region.cpp: double r2inv = 1.0/(cutoff*cutoff); +fix_wall_region.cpp: coeff1 = -4.0/315.0 * epsilon * pow(sigma,6.0); +fix_wall_region.cpp: coeff2 = -2.0/3.0 * epsilon; +fix_wall_region.cpp: coeff3 = epsilon * pow(sigma,6.0)/7560.0; +fix_wall_region.cpp: coeff4 = epsilon/6.0; +fix_wall_region.cpp: double rinv = 1.0/cutoff; +fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_region.cpp: // region->match() insures particle is in region or on surface, else error +fix_wall_region.cpp: // if returned contact dist r = 0, is on surface, also an error +fix_wall_region.cpp: // in COLLOID case, r <= radius is an error +fix_wall_region.cpp: // initilize ewall after region->prematch(), +fix_wall_region.cpp: // so a dynamic region can access last timestep values +fix_wall_region.cpp: } else rinv = 1.0/region->contact[m].r; +fix_wall_region.cpp: "used in fix wall/region"); +fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ +fix_wall_region.cpp:/* ---------------------------------------------------------------------- +fix_wall_region.cpp:------------------------------------------------------------------------- */ +fix_wall_region.cpp: // only sum across procs one time +fix_wall_region.cpp:/* ---------------------------------------------------------------------- +fix_wall_region.cpp:------------------------------------------------------------------------- */ +fix_wall_region.cpp: // only sum across procs one time +fix_wall_region.cpp:/* ---------------------------------------------------------------------- +fix_wall_region.cpp: LJ 9/3 interaction for particle with wall +fix_wall_region.cpp:------------------------------------------------------------------------- */ +fix_wall_region.cpp: double rinv = 1.0/r; +fix_wall_region.cpp:/* ---------------------------------------------------------------------- +fix_wall_region.cpp: LJ 12/6 interaction for particle with wall +fix_wall_region.cpp:------------------------------------------------------------------------- */ +fix_wall_region.cpp: double rinv = 1.0/r; +fix_wall_region.cpp:/* ---------------------------------------------------------------------- +fix_wall_region.cpp:------------------------------------------------------------------------- */ +fix_wall_region.cpp: double rinv = 1.0/delta2; +fix_wall_region.cpp: double rinv2 = 1.0/r2; +fix_wall_region.cpp: double rinv3 = 1.0/r3; +fix_wall_region.cpp:/* ---------------------------------------------------------------------- +fix_wall_region.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +force.cpp: http://lammps.sandia.gov, Sandia National Laboratories +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- */ +force.cpp: // fill pair map with pair styles listed in style_pair.h +force.cpp:/* ---------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- */ +force.cpp: qqrd2e = qqr2e/dielectric; +force.cpp: if (kspace) kspace->init(); // kspace must come before pair +force.cpp: if (pair) pair->init(); // so g_ewald is defined +force.cpp:/* ---------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp: if trysuffix = 1, try first with suffix1/2 appended +force.cpp: return sflag = 0 for no suffix added, 1 or 2 for suffix1/2 added +force.cpp:------------------------------------------------------------------------- */ +force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); +force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp: else if (strstr(pair_style,"hybrid/overlay")) { +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); +force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); +force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); +force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); +force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp: sprintf(estyle,"%s/%s",arg[0],lmp->suffix); +force.cpp: sprintf(estyle,"%s/%s",arg[0],lmp->suffix2); +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp: if sflag = 1/2, append suffix or suffix2 to style +force.cpp:------------------------------------------------------------------------- */ +force.cpp: if (sflag == 1) sprintf(estyle,"%s/%s",style,lmp->suffix); +force.cpp: else sprintf(estyle,"%s/%s",style,lmp->suffix2); +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp: // defaults, but do not reset special_extra +force.cpp: special_coul[3] = 5.0/6.0; +force.cpp: } else if (strcmp(arg[iarg],"lj/coul") == 0) { +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp: // attempt to open file directly +force.cpp: // if successful, return ptr +force.cpp: // try the environment variable directory +force.cpp: newpath[len1] = '/'; +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp: // skip over the disk drive part of windows pathnames +force.cpp: if ((*path == '\\') || (*path == '/')) pot = path + 1; +force.cpp: if (*path == '/') pot = path + 1; +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +force.cpp:/* ---------------------------------------------------------------------- +force.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +group.cpp: http://lammps.sandia.gov, Sandia National Laboratories +group.cpp:------------------------------------------------------------------------- */ +group.cpp:// allocate space for static class variable +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: // create "all" group +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: // delete the group if not being used elsewhere +group.cpp: // clear mask of each atom assigned to this group +group.cpp: // clear the group +group.cpp: // find group in existing list +group.cpp: // add a new group if igroup = -1 +group.cpp: // style = region +group.cpp: // add to group if atom is in region +group.cpp: // style = type, molecule, id +group.cpp: // add to group if atom matches type/molecule/id or condition +group.cpp: // args = logical condition +group.cpp: // add to group if meets condition +group.cpp: // args = list of values +group.cpp: // add to group if attribute matches value or sequence +group.cpp: // style = variable +group.cpp: // add to group if atom-atyle variable is non-zero +group.cpp: // aflag = evaluation of per-atom variable +group.cpp: // add to group if per-atom variable evaluated to non-zero +group.cpp: // style = include +group.cpp: // style = subtract +group.cpp: // add to group if in 1st group in list +group.cpp: // remove atoms if they are in any of the other groups +group.cpp: // AND with inverse mask removes the atom from group +group.cpp: // style = union +group.cpp: // add to group if in any other group in list +group.cpp: // style = intersect +group.cpp: // add to group if in all groups in list +group.cpp: // style = dynamic +group.cpp: // create a new FixGroup to dynamically determine atoms in group +group.cpp: // if group is already dynamic, delete existing FixGroup +group.cpp: // style = static +group.cpp: // remove dynamic FixGroup if necessary +group.cpp: // not a valid group style +group.cpp: // print stats for changed group +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: // find group in existing list +group.cpp: // add a new group if igroup = -1 +group.cpp: // add atoms to group whose flags are set +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: // hash = unique molecule IDs of atoms already in group +group.cpp: // list = set of unique molecule IDs for atoms to add +group.cpp: // pass list to all other procs via comm->ring() +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: // use count to not change restart format with deleted groups +group.cpp: // remove this on next major release +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: // delete existing group names +group.cpp: // atom masks will be overwritten by reading of restart file +group.cpp: // use count to not change restart format with deleted groups +group.cpp: // remove this on next major release +group.cpp:// ---------------------------------------------------------------------- +group.cpp:// computations on a group of atoms +group.cpp:// ---------------------------------------------------------------------- +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: // compute extent across all procs +group.cpp: // flip sign of MIN to do it in one Allreduce MAX +group.cpp: // set box by extent in shrink-wrapped dims +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: // compute extent across all procs +group.cpp: // flip sign of MIN to do it in one Allreduce MAX +group.cpp: // set box by extent in shrink-wrapped dims +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: cm[0] /= masstotal; +group.cpp: cm[1] /= masstotal; +group.cpp: cm[2] /= masstotal; +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: cm[0] /= masstotal; +group.cpp: cm[1] /= masstotal; +group.cpp: cm[2] /= masstotal; +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: cm[0] /= masstotal; +group.cpp: cm[1] /= masstotal; +group.cpp: cm[2] /= masstotal; +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: cm[0] /= masstotal; +group.cpp: cm[1] /= masstotal; +group.cpp: cm[2] /= masstotal; +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: if (masstotal > 0.0) return sqrt(rg_all/masstotal); +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: if (masstotal > 0.0) return sqrt(rg_all/masstotal); +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp:/* ---------------------------------------------------------------------- +group.cpp:------------------------------------------------------------------------- */ +group.cpp: // determinant = triple product of rows of inertia matrix +group.cpp: // non-singular I matrix +group.cpp: // use L = Iw, inverting I to solve for w +group.cpp: // this should give exact zeroing of angular momentum by velocity command +group.cpp: inverse[i][j] /= determinant; +group.cpp: // handle (nearly) singular I matrix +group.cpp: // typically due to 2-atom group or linear molecule +group.cpp: // use jacobi() and angmom_to_omega() to calculate valid omega +group.cpp: // less exact answer than matrix inversion, due to iterative Jacobi method +group.cpp: // enforce 3 evectors as a right-handed coordinate system +group.cpp: // flip 3rd vector if needed +group.cpp: // if any principal moment < scaled EPSILON, set to 0.0 +group.cpp: // calculate omega using diagonalized inertia matrix +image.cpp:/* ---------------------------------------------------------------------- +image.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +image.cpp: http://lammps.sandia.gov, Sandia National Laboratories +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- */ +image.cpp: // defaults for 3d viz +image.cpp: theta = 60.0 * MY_PI/180.0; +image.cpp: phi = 30.0 * MY_PI/180.0; +image.cpp: // colors +image.cpp: // define nmap colormaps, all with default settings +image.cpp: // static parameters +image.cpp: FOV = MY_PI/6.0; // 30 degrees +image.cpp: keyLightPhi = -MY_PI4; // -45 degrees +image.cpp: keyLightTheta = MY_PI/6.0; // 30 degrees +image.cpp: fillLightPhi = MY_PI/6.0; // 30 degrees +image.cpp: backLightPhi = MY_PI; // 180 degrees +image.cpp: backLightTheta = MY_PI/12.0; // 15 degrees +image.cpp:/* ---------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp: // camDir points at the camera, view direction = -camDir +image.cpp: // normalize up vector +image.cpp: // adjust camDir by epsilon if camDir and up are parallel +image.cpp: // do this by tweaking view direction, not up direction +image.cpp: // try to insure continuous images as changing view passes thru up +image.cpp: // sufficient to handle common cases where theta = 0 or 180 is degenerate? +image.cpp: // camUp = camDir x (Up x camDir) +image.cpp: // zdist = camera distance = function of zoom & bounding box +image.cpp: // camPos = camera position = function of camDir and zdist +image.cpp: zdist /= tan(FOV); +image.cpp: zdist /= zoom; +image.cpp: // light directions in terms of -camDir = z +image.cpp: // adjust shinyness of the reflection +image.cpp: // adjust strength of the SSAO +image.cpp: SSAOJitter = MY_PI / 12; +image.cpp: // param for rasterizing spheres +image.cpp: tanPerPixel = -(maxdel / (double) height); +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp: nhalf /= 2; +image.cpp: nhalf /= 2; +image.cpp: // extra SSAO enhancement +image.cpp: // bcast full image to all procs +image.cpp: // each works on subset of pixels +image.cpp: // gather result back to proc 0 +image.cpp: int pixelPart = height/nprocs * width*3; +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp: draw XYZ axes in red/green/blue +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp: -tanPerPixel / zoom; +image.cpp: double pixelRadiusFull = radius / pixelWidth; +image.cpp: double xf = xmap / pixelWidth; +image.cpp: double yf = ymap / pixelWidth; +image.cpp: // shift 0,0 to screen center (vs lower left) +image.cpp: xc += width / 2; +image.cpp: yc += height / 2; +image.cpp: // outside the sphere in the projected image +image.cpp: surface[0] /= radius; +image.cpp: surface[1] /= radius; +image.cpp: surface[2] /= radius; +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp: -tanPerPixel / zoom; +image.cpp: double pixelHalfWidthFull = halfWidth / pixelWidth; +image.cpp: double xf = xmap / pixelWidth; +image.cpp: double yf = ymap / pixelWidth; +image.cpp: // shift 0,0 to screen center (vs lower left) +image.cpp: xc += width / 2; +image.cpp: yc += height / 2; +image.cpp: // iterate through each of the 6 axis-oriented planes of the box +image.cpp: // only render up to 3 which are facing the camera +image.cpp: // these checks short circuit a dot product, testing for > 0 +image.cpp: if (camDir[dim] > 0) { // positive faces camera +image.cpp: t = (radius - surface[dim]) / camDir[dim]; +image.cpp: } else if (camDir[dim] < 0) { // negative faces camera +image.cpp: t = -(radius + surface[dim]) / camDir[dim]; +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp: if (sflag/2) draw_sphere(y,surfaceColor,diameter); +image.cpp: MathExtra::scale3(1.0/len,zaxis); +image.cpp: -tanPerPixel / zoom; +image.cpp: double xf = xmap / pixelWidth; +image.cpp: double yf = ymap / pixelWidth; +image.cpp: // shift 0,0 to screen center (vs lower left) +image.cpp: xc += width / 2; +image.cpp: yc += height / 2; +image.cpp: double pixelHalfWidthFull = (rasterWidth * 0.5) / pixelWidth; +image.cpp: double pixelHalfHeightFull = (rasterHeight * 0.5) / pixelWidth; +image.cpp: double t = (-b + partial) / (2*a); +image.cpp: double t2 = (-b - partial) / (2*a); +image.cpp: // convert surface into the surface normal +image.cpp: normal[0] = surface[0] / radius; +image.cpp: normal[1] = surface[1] / radius; +image.cpp: // in camera space +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp: MathExtra::scale3 (1.0 / d1len, d1); +image.cpp: MathExtra::scale3 (1.0 / d2len, d2); +image.cpp: invndotd = 1.0 / MathExtra::dot3(normal, camDir); +image.cpp: // invalid triangle (parallel) +image.cpp: -tanPerPixel / zoom; +image.cpp: double xf = xmap / pixelWidth; +image.cpp: double yf = ymap / pixelWidth; +image.cpp: // shift 0,0 to screen center (vs lower left) +image.cpp: xc += width / 2; +image.cpp: yc += height / 2; +image.cpp: double pixelLeftFull = rasterLeft / pixelWidth; +image.cpp: double pixelRightFull = rasterRight / pixelWidth; +image.cpp: double pixelDownFull = rasterDown / pixelWidth; +image.cpp: double pixelUpFull = rasterUp / pixelWidth; +image.cpp: // test inside the triangle +image.cpp:/* ---------------------------------------------------------------------- */ +image.cpp: // store only the tangent relative to the camera normal (0,0,-1) +image.cpp:/* ---------------------------------------------------------------------- */ +image.cpp: // used for rasterizing the spheres +image.cpp: double delTheta = 2.0*MY_PI / SSAOSamples; +image.cpp: // typical neighborhood value for shading +image.cpp: -tanPerPixel / zoom; +image.cpp: int pixelRadius = (int) trunc (SSAORadius / pixelWidth + 0.5); +image.cpp: int hPart = height / nprocs; +image.cpp: // multiply by z cross surface tangent +image.cpp: // so that dot (aka cos) works here +image.cpp: // Bresenham's line algorithm to march over depthBuffer +image.cpp: delta = fabs(hy / hx); +image.cpp: delta = fabs(hx / hy); +image.cpp: // initialize with one step +image.cpp: // because the center point doesn't need testing +image.cpp: // cdepth - depthBuffer B/C we want it in the negative z direction +image.cpp: double h = atan ((cdepth - minPeak) / peakLen); +image.cpp: ao /= (double)SSAOSamples; +image.cpp:/* ---------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp: return static/dynamic status of color map index +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp: set min/max bounds of dynamic color map index +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp: {240/255.0, 248/255.0, 255/255.0}, +image.cpp: {250/255.0, 235/255.0, 215/255.0}, +image.cpp: {0/255.0, 255/255.0, 255/255.0}, +image.cpp: {127/255.0, 255/255.0, 212/255.0}, +image.cpp: {240/255.0, 255/255.0, 255/255.0}, +image.cpp: {245/255.0, 245/255.0, 220/255.0}, +image.cpp: {255/255.0, 228/255.0, 196/255.0}, +image.cpp: {0/255.0, 0/255.0, 0/255.0}, +image.cpp: {255/255.0, 255/255.0, 205/255.0}, +image.cpp: {0/255.0, 0/255.0, 255/255.0}, +image.cpp: {138/255.0, 43/255.0, 226/255.0}, +image.cpp: {165/255.0, 42/255.0, 42/255.0}, +image.cpp: {222/255.0, 184/255.0, 135/255.0}, +image.cpp: {95/255.0, 158/255.0, 160/255.0}, +image.cpp: {127/255.0, 255/255.0, 0/255.0}, +image.cpp: {210/255.0, 105/255.0, 30/255.0}, +image.cpp: {255/255.0, 127/255.0, 80/255.0}, +image.cpp: {100/255.0, 149/255.0, 237/255.0}, +image.cpp: {255/255.0, 248/255.0, 220/255.0}, +image.cpp: {220/255.0, 20/255.0, 60/255.0}, +image.cpp: {0/255.0, 255/255.0, 255/255.0}, +image.cpp: {0/255.0, 0/255.0, 139/255.0}, +image.cpp: {0/255.0, 139/255.0, 139/255.0}, +image.cpp: {184/255.0, 134/255.0, 11/255.0}, +image.cpp: {169/255.0, 169/255.0, 169/255.0}, +image.cpp: {0/255.0, 100/255.0, 0/255.0}, +image.cpp: {189/255.0, 183/255.0, 107/255.0}, +image.cpp: {139/255.0, 0/255.0, 139/255.0}, +image.cpp: {85/255.0, 107/255.0, 47/255.0}, +image.cpp: {255/255.0, 140/255.0, 0/255.0}, +image.cpp: {153/255.0, 50/255.0, 204/255.0}, +image.cpp: {139/255.0, 0/255.0, 0/255.0}, +image.cpp: {233/255.0, 150/255.0, 122/255.0}, +image.cpp: {143/255.0, 188/255.0, 143/255.0}, +image.cpp: {72/255.0, 61/255.0, 139/255.0}, +image.cpp: {47/255.0, 79/255.0, 79/255.0}, +image.cpp: {0/255.0, 206/255.0, 209/255.0}, +image.cpp: {148/255.0, 0/255.0, 211/255.0}, +image.cpp: {255/255.0, 20/255.0, 147/255.0}, +image.cpp: {0/255.0, 191/255.0, 255/255.0}, +image.cpp: {105/255.0, 105/255.0, 105/255.0}, +image.cpp: {30/255.0, 144/255.0, 255/255.0}, +image.cpp: {178/255.0, 34/255.0, 34/255.0}, +image.cpp: {255/255.0, 250/255.0, 240/255.0}, +image.cpp: {34/255.0, 139/255.0, 34/255.0}, +image.cpp: {255/255.0, 0/255.0, 255/255.0}, +image.cpp: {220/255.0, 220/255.0, 220/255.0}, +image.cpp: {248/255.0, 248/255.0, 255/255.0}, +image.cpp: {255/255.0, 215/255.0, 0/255.0}, +image.cpp: {218/255.0, 165/255.0, 32/255.0}, +image.cpp: {128/255.0, 128/255.0, 128/255.0}, +image.cpp: {0/255.0, 128/255.0, 0/255.0}, +image.cpp: {173/255.0, 255/255.0, 47/255.0}, +image.cpp: {240/255.0, 255/255.0, 240/255.0}, +image.cpp: {255/255.0, 105/255.0, 180/255.0}, +image.cpp: {205/255.0, 92/255.0, 92/255.0}, +image.cpp: {75/255.0, 0/255.0, 130/255.0}, +image.cpp: {255/255.0, 240/255.0, 240/255.0}, +image.cpp: {240/255.0, 230/255.0, 140/255.0}, +image.cpp: {230/255.0, 230/255.0, 250/255.0}, +image.cpp: {255/255.0, 240/255.0, 245/255.0}, +image.cpp: {124/255.0, 252/255.0, 0/255.0}, +image.cpp: {255/255.0, 250/255.0, 205/255.0}, +image.cpp: {173/255.0, 216/255.0, 230/255.0}, +image.cpp: {240/255.0, 128/255.0, 128/255.0}, +image.cpp: {224/255.0, 255/255.0, 255/255.0}, +image.cpp: {250/255.0, 250/255.0, 210/255.0}, +image.cpp: {144/255.0, 238/255.0, 144/255.0}, +image.cpp: {211/255.0, 211/255.0, 211/255.0}, +image.cpp: {255/255.0, 182/255.0, 193/255.0}, +image.cpp: {255/255.0, 160/255.0, 122/255.0}, +image.cpp: {32/255.0, 178/255.0, 170/255.0}, +image.cpp: {135/255.0, 206/255.0, 250/255.0}, +image.cpp: {119/255.0, 136/255.0, 153/255.0}, +image.cpp: {176/255.0, 196/255.0, 222/255.0}, +image.cpp: {255/255.0, 255/255.0, 224/255.0}, +image.cpp: {0/255.0, 255/255.0, 0/255.0}, +image.cpp: {50/255.0, 205/255.0, 50/255.0}, +image.cpp: {250/255.0, 240/255.0, 230/255.0}, +image.cpp: {255/255.0, 0/255.0, 255/255.0}, +image.cpp: {128/255.0, 0/255.0, 0/255.0}, +image.cpp: {102/255.0, 205/255.0, 170/255.0}, +image.cpp: {0/255.0, 0/255.0, 205/255.0}, +image.cpp: {186/255.0, 85/255.0, 211/255.0}, +image.cpp: {147/255.0, 112/255.0, 219/255.0}, +image.cpp: {60/255.0, 179/255.0, 113/255.0}, +image.cpp: {123/255.0, 104/255.0, 238/255.0}, +image.cpp: {0/255.0, 250/255.0, 154/255.0}, +image.cpp: {72/255.0, 209/255.0, 204/255.0}, +image.cpp: {199/255.0, 21/255.0, 133/255.0}, +image.cpp: {25/255.0, 25/255.0, 112/255.0}, +image.cpp: {245/255.0, 255/255.0, 250/255.0}, +image.cpp: {255/255.0, 228/255.0, 225/255.0}, +image.cpp: {255/255.0, 228/255.0, 181/255.0}, +image.cpp: {255/255.0, 222/255.0, 173/255.0}, +image.cpp: {0/255.0, 0/255.0, 128/255.0}, +image.cpp: {253/255.0, 245/255.0, 230/255.0}, +image.cpp: {128/255.0, 128/255.0, 0/255.0}, +image.cpp: {107/255.0, 142/255.0, 35/255.0}, +image.cpp: {255/255.0, 165/255.0, 0/255.0}, +image.cpp: {255/255.0, 69/255.0, 0/255.0}, +image.cpp: {218/255.0, 112/255.0, 214/255.0}, +image.cpp: {238/255.0, 232/255.0, 170/255.0}, +image.cpp: {152/255.0, 251/255.0, 152/255.0}, +image.cpp: {175/255.0, 238/255.0, 238/255.0}, +image.cpp: {219/255.0, 112/255.0, 147/255.0}, +image.cpp: {255/255.0, 239/255.0, 213/255.0}, +image.cpp: {255/255.0, 239/255.0, 213/255.0}, +image.cpp: {205/255.0, 133/255.0, 63/255.0}, +image.cpp: {255/255.0, 192/255.0, 203/255.0}, +image.cpp: {221/255.0, 160/255.0, 221/255.0}, +image.cpp: {176/255.0, 224/255.0, 230/255.0}, +image.cpp: {128/255.0, 0/255.0, 128/255.0}, +image.cpp: {255/255.0, 0/255.0, 0/255.0}, +image.cpp: {188/255.0, 143/255.0, 143/255.0}, +image.cpp: {65/255.0, 105/255.0, 225/255.0}, +image.cpp: {139/255.0, 69/255.0, 19/255.0}, +image.cpp: {250/255.0, 128/255.0, 114/255.0}, +image.cpp: {244/255.0, 164/255.0, 96/255.0}, +image.cpp: {46/255.0, 139/255.0, 87/255.0}, +image.cpp: {255/255.0, 245/255.0, 238/255.0}, +image.cpp: {160/255.0, 82/255.0, 45/255.0}, +image.cpp: {192/255.0, 192/255.0, 192/255.0}, +image.cpp: {135/255.0, 206/255.0, 235/255.0}, +image.cpp: {106/255.0, 90/255.0, 205/255.0}, +image.cpp: {112/255.0, 128/255.0, 144/255.0}, +image.cpp: {255/255.0, 250/255.0, 250/255.0}, +image.cpp: {0/255.0, 255/255.0, 127/255.0}, +image.cpp: {70/255.0, 130/255.0, 180/255.0}, +image.cpp: {210/255.0, 180/255.0, 140/255.0}, +image.cpp: {0/255.0, 128/255.0, 128/255.0}, +image.cpp: {216/255.0, 191/255.0, 216/255.0}, +image.cpp: {253/255.0, 99/255.0, 71/255.0}, +image.cpp: {64/255.0, 224/255.0, 208/255.0}, +image.cpp: {238/255.0, 130/255.0, 238/255.0}, +image.cpp: {245/255.0, 222/255.0, 179/255.0}, +image.cpp: {255/255.0, 255/255.0, 255/255.0}, +image.cpp: {245/255.0, 245/255.0, 245/255.0}, +image.cpp: {255/255.0, 255/255.0, 0/255.0}, +image.cpp: {154/255.0, 205/255.0, 50/255.0} +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp:// ---------------------------------------------------------------------- +image.cpp:// ---------------------------------------------------------------------- +image.cpp:// ColorMap class +image.cpp:// ---------------------------------------------------------------------- +image.cpp:// ---------------------------------------------------------------------- +image.cpp: // default color map +image.cpp:/* ---------------------------------------------------------------------- */ +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp: mbinsizeinv = 1.0/mbinsize; +image.cpp: // NOTE: this is unfinished code, not sure how useful it is +image.cpp: // idea is to allow a list of colors to be specified with a single arg +image.cpp: // problem is that sequential colors in ALL are not very different +image.cpp: // e.g. ALL or USER or ALL5:10 or USER1:10:2 +image.cpp: // current code is just 1st nentry values of ALL or USER +image.cpp: // need to comment out error check in DumpImage::modify_param() +image.cpp: // for amap check on (narg < n) to get it to work +image.cpp: // need to add extra logic here to check not accessing undefined colors +image.cpp: // one-time call to minmax if color map is static +image.cpp:/* ---------------------------------------------------------------------- +image.cpp: set explicit values for all min/max settings in color map +image.cpp: from min/max dynamic values +image.cpp: set lo/hi current and lvalue/hvalue entries that are MIN/MAX VALUE +image.cpp: called only once if mlo/mhi != MIN/MAX VALUE, else called repeatedly +image.cpp:------------------------------------------------------------------------- */ +image.cpp: // error in ABSOLUTE mode if new lo/hi current cause +image.cpp: // first/last entry to become lo > hi with adjacent entry +image.cpp: // OK if new lo/hi current cause an entry to have lo > hi, +image.cpp: // since last entry will always be a match +image.cpp:/* ---------------------------------------------------------------------- +image.cpp:------------------------------------------------------------------------- */ +image.cpp: double lo;//,hi; +image.cpp: else value = (value-locurrent) / (hicurrent-locurrent); +image.cpp: //hi = 1.0; +image.cpp: //hi = hicurrent; +image.cpp: double fraction = (value-mentry[i].svalue) / +imbalance.cpp:/* -*- c++ -*- ---------------------------------------------------------- +imbalance.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +imbalance.cpp: http://lammps.sandia.gov, Sandia National Laboratories +imbalance.cpp:------------------------------------------------------------------------- */ +imbalance.cpp:/* ---------------------------------------------------------------------- */ +imbalance_group.cpp:/* ---------------------------------------------------------------------- +imbalance_group.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +imbalance_group.cpp: http://lammps.sandia.gov, Sandia National Laboratories +imbalance_group.cpp:------------------------------------------------------------------------- */ +imbalance_group.cpp:/* -------------------------------------------------------------------- */ +imbalance_group.cpp:/* -------------------------------------------------------------------- */ +imbalance_group.cpp:/* -------------------------------------------------------------------- */ +imbalance_group.cpp:/* -------------------------------------------------------------------- */ +imbalance_group.cpp:/* -------------------------------------------------------------------- */ +imbalance_neigh.cpp:/* ---------------------------------------------------------------------- +imbalance_neigh.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +imbalance_neigh.cpp: http://lammps.sandia.gov, Sandia National Laboratories +imbalance_neigh.cpp:------------------------------------------------------------------------- */ +imbalance_neigh.cpp:/* -------------------------------------------------------------------- */ +imbalance_neigh.cpp:/* -------------------------------------------------------------------- */ +imbalance_neigh.cpp:/* -------------------------------------------------------------------- */ +imbalance_neigh.cpp: // find suitable neighbor list +imbalance_neigh.cpp: // can only use certain conventional neighbor lists +imbalance_neigh.cpp: // NOTE: why not full list, if half does not exist? +imbalance_neigh.cpp: error->warning(FLERR,"Balance weight neigh skipped b/c no list found"); +imbalance_neigh.cpp: // neighsum = total neigh count for atoms on this proc +imbalance_neigh.cpp: // localwt = weight assigned to each owned atom +imbalance_neigh.cpp: if (nlocal) localwt = 1.0*neighsum/nlocal; +imbalance_neigh.cpp: // apply factor if specified != 1.0 +imbalance_neigh.cpp: // wtlo,wthi = lo/hi values excluding 0.0 due to no atoms on this proc +imbalance_neigh.cpp: // lo value does not change +imbalance_neigh.cpp: // newhi = new hi value to give hi/lo ratio factor times larger/smaller +imbalance_neigh.cpp: // expand/contract all localwt values from lo->hi to lo->newhi +imbalance_neigh.cpp: localwt = wtlo + ((localwt-wtlo)/(wthi-wtlo)) * (newhi-wtlo); +imbalance_neigh.cpp:/* -------------------------------------------------------------------- */ +imbalance_store.cpp:/* ---------------------------------------------------------------------- +imbalance_store.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +imbalance_store.cpp: http://lammps.sandia.gov, Sandia National Laboratories +imbalance_store.cpp:------------------------------------------------------------------------- */ +imbalance_store.cpp:/* -------------------------------------------------------------------- */ +imbalance_store.cpp:/* -------------------------------------------------------------------- */ +imbalance_store.cpp:/* -------------------------------------------------------------------- */ +imbalance_store.cpp:/* -------------------------------------------------------------------- */ +imbalance_store.cpp: // property does not exist +imbalance_store.cpp:/* -------------------------------------------------------------------- */ +imbalance_time.cpp:/* ---------------------------------------------------------------------- +imbalance_time.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +imbalance_time.cpp: http://lammps.sandia.gov, Sandia National Laboratories +imbalance_time.cpp:------------------------------------------------------------------------- */ +imbalance_time.cpp:/* -------------------------------------------------------------------- */ +imbalance_time.cpp:/* -------------------------------------------------------------------- */ +imbalance_time.cpp:/* ---------------------------------------------------------------------- +imbalance_time.cpp:------------------------------------------------------------------------- */ +imbalance_time.cpp: // flag = 1 if called from FixBalance at start of run +imbalance_time.cpp: // init Timer, so accumulated time not carried over from previous run +imbalance_time.cpp: // should NOT init Timer if called from Balance, it uses time from last run +imbalance_time.cpp:/* -------------------------------------------------------------------- */ +imbalance_time.cpp: // cost = CPU time for relevant timers since last invocation +imbalance_time.cpp: // localwt = weight assigned to each owned atom +imbalance_time.cpp: // just return if no time yet tallied +imbalance_time.cpp: if (nlocal) localwt = cost/nlocal; +imbalance_time.cpp: // apply factor if specified != 1.0 +imbalance_time.cpp: // wtlo,wthi = lo/hi values excluding 0.0 due to no atoms on this proc +imbalance_time.cpp: // lo value does not change +imbalance_time.cpp: // newhi = new hi value to give hi/lo ratio factor times larger/smaller +imbalance_time.cpp: // expand/contract all localwt values from lo->hi to lo->newhi +imbalance_time.cpp: localwt = wtlo + ((localwt-wtlo)/(wthi-wtlo)) * (newhi-wtlo); +imbalance_time.cpp: // record time up to this point +imbalance_time.cpp:/* -------------------------------------------------------------------- */ +imbalance_var.cpp:/* ---------------------------------------------------------------------- +imbalance_var.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +imbalance_var.cpp: http://lammps.sandia.gov, Sandia National Laboratories +imbalance_var.cpp:------------------------------------------------------------------------- */ +imbalance_var.cpp:// DEBUG +imbalance_var.cpp:/* -------------------------------------------------------------------- */ +imbalance_var.cpp:/* -------------------------------------------------------------------- */ +imbalance_var.cpp:/* -------------------------------------------------------------------- */ +imbalance_var.cpp:/* -------------------------------------------------------------------- */ +imbalance_var.cpp:/* -------------------------------------------------------------------- */ +imbalance_var.cpp:/* -------------------------------------------------------------------- */ +improper.cpp:/* ---------------------------------------------------------------------- +improper.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +improper.cpp: http://lammps.sandia.gov, Sandia National Laboratories +improper.cpp:------------------------------------------------------------------------- */ +improper.cpp:/* ---------------------------------------------------------------------- */ +improper.cpp:/* ---------------------------------------------------------------------- */ +improper.cpp:/* ---------------------------------------------------------------------- +improper.cpp:------------------------------------------------------------------------- */ +improper.cpp:/* ---------------------------------------------------------------------- +improper.cpp:------------------------------------------------------------------------- */ +improper.cpp: eflag_atom = eflag / 2; +improper.cpp: vflag_atom = vflag / 4; +improper.cpp: // reallocate per-atom arrays if necessary +improper.cpp: // zero accumulators +improper.cpp:/* ---------------------------------------------------------------------- +improper.cpp:------------------------------------------------------------------------- */ +improper.cpp:/* ---------------------------------------------------------------------- */ +improper_hybrid.cpp:/* ---------------------------------------------------------------------- +improper_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +improper_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories +improper_hybrid.cpp:------------------------------------------------------------------------- */ +improper_hybrid.cpp:/* ---------------------------------------------------------------------- */ +improper_hybrid.cpp:/* ---------------------------------------------------------------------- */ +improper_hybrid.cpp:/* ---------------------------------------------------------------------- */ +improper_hybrid.cpp: // save ptrs to original improperlist +improper_hybrid.cpp: // if this is re-neighbor step, create sub-style improperlists +improper_hybrid.cpp: // nimproperlist[] = length of each sub-style list +improper_hybrid.cpp: // realloc sub-style improperlist if necessary +improper_hybrid.cpp: // load sub-style improperlist with 5 values from original improperlist +improper_hybrid.cpp: // call each sub-style's compute function +improper_hybrid.cpp: // set neighbor->improperlist to sub-style improperlist before call +improper_hybrid.cpp: // accumulate sub-style global/peratom energy/virial in hybrid +improper_hybrid.cpp: // restore ptrs to original improperlist +improper_hybrid.cpp:/* ---------------------------------------------------------------------- */ +improper_hybrid.cpp:/* ---------------------------------------------------------------------- */ +improper_hybrid.cpp:/* ---------------------------------------------------------------------- +improper_hybrid.cpp:------------------------------------------------------------------------- */ +improper_hybrid.cpp: // delete old lists, since cannot just change settings +improper_hybrid.cpp: // count sub-styles by skipping numeric args +improper_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric word +improper_hybrid.cpp: // need a better way to skip these exceptions +improper_hybrid.cpp: // allocate list of sub-styles +improper_hybrid.cpp: // allocate each sub-style and call its settings() with subset of args +improper_hybrid.cpp: // allocate uses suffix, but don't store suffix version in keywords, +improper_hybrid.cpp: // else syntax in coeff() will not match +improper_hybrid.cpp: // define subset of args for a sub-style by skipping numeric args +improper_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric +improper_hybrid.cpp: // need a better way to skip these exceptions +improper_hybrid.cpp:/* ---------------------------------------------------------------------- +improper_hybrid.cpp:---------------------------------------------------------------------- */ +improper_hybrid.cpp: // 2nd arg = improper sub-style name +improper_hybrid.cpp: // allow for "none" as valid sub-style name +improper_hybrid.cpp: // move 1st arg to 2nd arg +improper_hybrid.cpp: // just copy ptrs, since arg[] points into original input line +improper_hybrid.cpp: // invoke sub-style coeff() starting with 1st arg +improper_hybrid.cpp: // set setflag and which type maps to which sub-style +improper_hybrid.cpp: // if sub-style is none: set hybrid setflag, wipe out map +improper_hybrid.cpp:/* ---------------------------------------------------------------------- +improper_hybrid.cpp:------------------------------------------------------------------------- */ +improper_hybrid.cpp:/* ---------------------------------------------------------------------- +improper_hybrid.cpp:------------------------------------------------------------------------- */ +improper_hybrid.cpp:/* ---------------------------------------------------------------------- +improper_hybrid.cpp:------------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- +improper_zero.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +improper_zero.cpp: http://lammps.sandia.gov, Sandia National Laboratories +improper_zero.cpp:------------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- +improper_zero.cpp:------------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- +improper_zero.cpp:------------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- +improper_zero.cpp:------------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- +improper_zero.cpp:------------------------------------------------------------------------- */ +improper_zero.cpp:/* ---------------------------------------------------------------------- +improper_zero.cpp:------------------------------------------------------------------------- */ +info.cpp:/* ---------------------------------------------------------------------- +info.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +info.cpp: http://lammps.sandia.gov, Sandia National Laboratories +info.cpp:------------------------------------------------------------------------- */ +info.cpp:/* ---------------------------------------------------------------------- +info.cpp:------------------------------------------------------------------------- */ +info.cpp:#include +info.cpp:#include +info.cpp:#include +info.cpp:// same as in variable.cpp +info.cpp:/* ---------------------------------------------------------------------- */ +info.cpp: // parse arguments +info.cpp: fprintf(out,"\nLAMMPS version: %s / %s\n", +info.cpp: double mbytes = bytes/1024.0/1024.0; +info.cpp: (double)pmc.PrivateUsage/1048576.0); +info.cpp: (double)pmc.PeakWorkingSetSize/1048576.0); +info.cpp: (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0); +info.cpp: (double)ru.ru_maxrss/1024.0); +info.cpp: // from MSD docs. +info.cpp:#else /* POSIX */ +info.cpp:#endif /* ! _WIN32 */ +info.cpp: cpuclock = (cpuclock - cpus) / 60.0; +info.cpp: cpuh = (cpuclock - cpum) / 60.0; +info.cpp: wallclock = (wallclock - walls) / 60.0; +info.cpp: wallh = (wallclock - wallm) / 60.0; +info.cpp: // close output file pointer if opened locally thus forcing a hard sync. +info.cpp:/* ---------------------------------------------------------------------- */ +info.cpp:// the is_active() function returns true if the selected style or name +info.cpp:// in the selected category is currently in use. +info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); +info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); +info.cpp:/* ---------------------------------------------------------------------- */ +info.cpp:// the is_available() function returns true if the selected style +info.cpp:// or name in the selected category is available for use (but need +info.cpp:// not be currently active). +info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); +info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); +info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); +info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); +info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); +info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); +info.cpp:/* ---------------------------------------------------------------------- */ +info.cpp:// the is_defined() function returns true if a particular ID of the +info.cpp:// selected category (e.g. fix ID, group ID, region ID etc.) has been +info.cpp:// defined and thus can be accessed. It does *NOT* check whether a +info.cpp:// particular ID has a particular style. +info.cpp: // skip "secret" styles +info.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- +input.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +input.cpp: http://lammps.sandia.gov, Sandia National Laboratories +input.cpp:------------------------------------------------------------------------- */ +input.cpp:#include "sys/stat.h" +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: // fill map with commands listed in style_command.h +input.cpp: // process command-line args +input.cpp: // check for args "-var" and "-echo" +input.cpp: // caller has already checked that sufficient arguments exist +input.cpp: char **tmp = arg; // trick echo() into using argv instead of arg +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: // don't free command and arg strings +input.cpp: // they just point to other allocated memory +input.cpp:/* ---------------------------------------------------------------------- +input.cpp:------------------------------------------------------------------------- */ +input.cpp: // read a line from input script +input.cpp: // n = length of line including str terminator, 0 if end of file +input.cpp: // if line ends in continuation char '&', concatenate next line +input.cpp: // end of file reached, so break +input.cpp: // n == 0 if nothing read, else n = line with str terminator +input.cpp: // continue if last char read was not a newline +input.cpp: // could happen if line is very long +input.cpp: // continue reading if final printable char is & char +input.cpp: // or if odd number of triple quotes +input.cpp: // else break with n = line with str terminator +input.cpp: // bcast the line +input.cpp: // if n = 0, end-of-file +input.cpp: // error if label_active is set, since label wasn't encountered +input.cpp: // if original input file, code is done +input.cpp: // else go back to previous input file +input.cpp: // echo the command unless scanning for label +input.cpp: // parse the line +input.cpp: // if no command, skip to next line in input script +input.cpp: // if scanning for label, skip command unless it's a label command +input.cpp: // execute the command +input.cpp:/* ---------------------------------------------------------------------- +input.cpp:------------------------------------------------------------------------- */ +input.cpp: // error if another nested file still open, should not be possible +input.cpp: // open new filename and set infile, infiles[0], nfile +input.cpp: // call to file() will close filename and decrement nfile +input.cpp:/* ---------------------------------------------------------------------- +input.cpp:------------------------------------------------------------------------- */ +input.cpp: // echo the command unless scanning for label +input.cpp: // parse the line +input.cpp: // if no command, just return NULL +input.cpp: // if scanning for label, skip command unless it's a label command +input.cpp: // execute the command and return its name +input.cpp:/* ---------------------------------------------------------------------- +input.cpp: treat text between single/double/triple quotes as one arg via nextword() +input.cpp:------------------------------------------------------------------------- */ +input.cpp: // duplicate line into copy string to break into words +input.cpp: // strip any # comment by replacing it with 0 +input.cpp: // do not strip from a # inside single/double/triple quotes +input.cpp: // quoteflag = 1,2,3 when encounter first single/double,triple quote +input.cpp: // quoteflag = 0 when encounter matching single/double,triple quote +input.cpp: // perform $ variable substitution (print changes) +input.cpp: // except if searching for a label since earlier variable may not be defined +input.cpp: // command = 1st arg in copy string +input.cpp: // point arg[] at each subsequent arg in copy string +input.cpp: // nextword() inserts string terminators into copy string to delimit args +input.cpp: // nextword() treats text between single/double/triple quotes as one arg +input.cpp:/* ---------------------------------------------------------------------- +input.cpp: treat text between single/double/triple quotes as one arg +input.cpp:------------------------------------------------------------------------- */ +input.cpp: // start = first non-whitespace char +input.cpp: // if start is single/double/triple quote: +input.cpp: // start = first char beyond quote +input.cpp: // stop = first char of matching quote +input.cpp: // next = first char beyond matching quote +input.cpp: // next must be NULL or whitespace +input.cpp: // if start is not single/double/triple quote: +input.cpp: // stop = first whitespace char after start +input.cpp: // next = char after stop, or stop itself if stop is NULL +input.cpp: // set stop to NULL to terminate word +input.cpp:/* ---------------------------------------------------------------------- +input.cpp: reallocate str/str2 to hold expanded version if necessary & reset max/max2 +input.cpp:------------------------------------------------------------------------- */ +input.cpp: // use str2 as scratch space to expand str, then copy back to str +input.cpp: // reallocate str and str2 as necessary +input.cpp: // do not replace $ inside single/double/triple quotes +input.cpp: // var = pts at variable name, ended by NULL +input.cpp: // if $ is followed by '{', trailing '}' becomes NULL +input.cpp: // else $x becomes x followed by NULL +input.cpp: // beyond = points to text following variable +input.cpp: // variable substitution +input.cpp: // value = ptr to expanded variable +input.cpp: // variable name between curly braces, e.g. ${a} +input.cpp: // immediate variable between parenthesis, e.g. $(1/2) +input.cpp: // single character variable name, e.g. $a +input.cpp: // check if storage in str2 needs to be expanded +input.cpp: // re-initialize ptr and ptr2 to the point beyond the variable. +input.cpp: // output substitution progress if requested +input.cpp: // quoteflag = 1,2,3 when encounter first single/double,triple quote +input.cpp: // quoteflag = 0 when encounter matching single/double,triple quote +input.cpp: // copy 2 extra triple quote chars into str2 +input.cpp: // copy current character into str2 +input.cpp: // set length of input str to length of work str2 +input.cpp: // copy work string back to input str +input.cpp:/* ---------------------------------------------------------------------- +input.cpp: return new expanded # of values, and copy them w/out "*" into earg +input.cpp:------------------------------------------------------------------------- */ +input.cpp: // maxarg should always end up equal to newarg, so caller can free earg +input.cpp: // check for global vector/array, peratom array, local array +input.cpp: // check for global vector/array, peratom array, local array +input.cpp: n = strlen(arg[iarg]) + 16; // 16 = space for large inserted integer +input.cpp: //printf("NEWARG %d\n",newarg); +input.cpp: //for (int i = 0; i < newarg; i++) +input.cpp: // printf(" arg %d: %s\n",i,earg[i]); +input.cpp:/* ---------------------------------------------------------------------- +input.cpp:------------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- +input.cpp:------------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- +input.cpp:------------------------------------------------------------------------- */ +input.cpp: // return if command was listed above +input.cpp: // invoke commands added via style_command.h +input.cpp: // unrecognized command +input.cpp:/* ---------------------------------------------------------------------- +input.cpp:------------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: // substitute for variables in Boolean expression for "if" +input.cpp: // in case expression was enclosed in quotes +input.cpp: // must substitute on copy of arg else will step on subsequent args +input.cpp: // evaluate Boolean expression for "if" +input.cpp: // bound "then" commands +input.cpp: // execute "then" commands +input.cpp: // make copies of all arg string commands +input.cpp: // required because re-parsing a command via one() will wipe out args +input.cpp: // done if no "elif" or "else" +input.cpp: // check "elif" or "else" until find commands to execute +input.cpp: // substitute for variables and evaluate Boolean expression for "elif" +input.cpp: // must substitute on copy of arg else will step on subsequent args +input.cpp: // bound and execute "elif" or "else" commands +input.cpp: // execute the list of commands +input.cpp: // clean up +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: // do not allow include inside an if command +input.cpp: // NOTE: this check will fail if a 2nd if command was inside the if command +input.cpp: // and came before the include +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: // copy original line to copy, since will use strtok() on it +input.cpp: // ptr = start of 4th word +input.cpp: // execute the remaining command line on requested partitions +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: // copy 1st arg back into line (copy is being used) +input.cpp: // check maxline since arg[0] could have been exanded by variables +input.cpp: // substitute for $ variables (no printing) and print arg +input.cpp: // parse optional args +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: if (narg == 0) error->done(0); // 1 would be fully backwards compatible +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: // use work string to concat args back into one string separated by spaces +input.cpp: // invoke string in shell via system() +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- +input.cpp:------------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: // must reset default extra_dof of all computes +input.cpp: // since some were created before dimension command is encountered +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: // same checks for packages existing as in LAMMPS::post_create() +input.cpp: // since can be invoked here by package command in input script +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- +input.cpp:------------------------------------------------------------------------- */ +input.cpp: sprintf(estyle,"%s/%s",arg[0],lmp->suffix); +input.cpp: sprintf(estyle,"%s/%s",arg[0],lmp->suffix2); +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp: // store 1-3,1-4 and dihedral/extra flag values before change +input.cpp: // change in 1-2 coeffs will not change the special list +input.cpp: // if simulation box defined and saved values changed, redo special list +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +input.cpp:/* ---------------------------------------------------------------------- */ +integrate.cpp:/* ---------------------------------------------------------------------- +integrate.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +integrate.cpp: http://lammps.sandia.gov, Sandia National Laboratories +integrate.cpp:------------------------------------------------------------------------- */ +integrate.cpp:/* ---------------------------------------------------------------------- */ +integrate.cpp:/* ---------------------------------------------------------------------- */ +integrate.cpp:/* ---------------------------------------------------------------------- */ +integrate.cpp: // allow pair and Kspace compute() to be turned off via modify flags +integrate.cpp: // should add checks: +integrate.cpp: // for any acceleration package that has its own integrate/minimize +integrate.cpp: // in case input script has reset the run or minimize style explicitly +integrate.cpp: // e.g. invalid to have kokkos pair style with non-kokkos verlet +integrate.cpp: // but OK to have kokkos verlet with non kokkos pair style (just warn) +integrate.cpp: // making these checks would require all the pair, fix, etc styles have +integrate.cpp: // kokkos, intel flags +integrate.cpp:/* ---------------------------------------------------------------------- +integrate.cpp:------------------------------------------------------------------------- */ +integrate.cpp:/* ---------------------------------------------------------------------- +integrate.cpp: eflag/vflag based on computes that need info on this ntimestep +integrate.cpp:------------------------------------------------------------------------- */ +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +irregular.cpp: http://lammps.sandia.gov, Sandia National Laboratories +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp:// allocate space for static class variable +irregular.cpp:// prototype for non-class function +irregular.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files +irregular.cpp:/* ---------------------------------------------------------------------- */ +irregular.cpp: // migrate work vectors +irregular.cpp: // send buffers +irregular.cpp: // universal work vectors +irregular.cpp: // initialize buffers for migrate atoms, not used for datum comm +irregular.cpp: // these can persist for multiple irregular operations +irregular.cpp:/* ---------------------------------------------------------------------- */ +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp: // clear global->local map since atoms move to new procs +irregular.cpp: // clear old ghosts so map_set() at end will operate only on local atoms +irregular.cpp: // exchange() doesn't need to clear ghosts b/c borders() +irregular.cpp: // is called right after and it clears ghosts and calls map_set() +irregular.cpp: // subbox bounds for orthogonal or triclinic box +irregular.cpp: // if Comm will be called to assign new atom coords to procs, +irregular.cpp: // may need to setup RCB info +irregular.cpp: // loop over atoms, flag any that are not in my sub-box +irregular.cpp: // fill buffer with atoms leaving my box, using < and >= +irregular.cpp: // assign which proc it belongs to via Comm::coord2proc() +irregular.cpp: // if coord2proc() returns me, due to round-off +irregular.cpp: // in triclinic x2lamda(), then keep atom and don't send +irregular.cpp: // when atom is deleted, fill it in with last atom +irregular.cpp: // create irregular communication plan, perform comm, destroy plan +irregular.cpp: // returned nrecv = size of buffer needed for incoming atoms +irregular.cpp: // add received atoms to my list +irregular.cpp: // reset global->local map +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp: // migrate required if comm layout is tiled +irregular.cpp: // cannot use myloc[] logic below +irregular.cpp: // subbox bounds for orthogonal or triclinic box +irregular.cpp: // loop over atoms, check for any that are not in my sub-box +irregular.cpp: // assign which proc it belongs to via Comm::coord2proc() +irregular.cpp: // if logical igx,igy,igz of newproc > one away from myloc, set flag = 1 +irregular.cpp: // this check needs to observe PBC +irregular.cpp: // cannot check via comm->procneigh since it ignores PBC +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp: // setup for collective comm +irregular.cpp: // work1 = 1 for procs I send a message to, not including self +irregular.cpp: // work2 = 1 for all procs, used for ReduceScatter +irregular.cpp: // nrecv_proc = # of procs I receive messages from, not including self +irregular.cpp: // options for performing ReduceScatter operation +irregular.cpp: // some are more efficient on some machines at big sizes +irregular.cpp: // allocate receive arrays +irregular.cpp: // nsend_proc = # of messages I send +irregular.cpp: // allocate send arrays +irregular.cpp: // list still stores size of message for procs I send to +irregular.cpp: // proc_send = procs I send to +irregular.cpp: // length_send = # of doubles I send to each proc +irregular.cpp: // to balance pattern of send messages: +irregular.cpp: // each proc begins with iproc > me, continues until iproc = me +irregular.cpp: // reset list to store which send message each proc corresponds to +irregular.cpp: // num_send = # of atoms I send to each proc +irregular.cpp: // work2 = offsets into index_send for each proc I send to +irregular.cpp: // index_send = list of which atoms to send to each proc +irregular.cpp: // 1st N1 values are atom indices for 1st proc, +irregular.cpp: // next N2 values are atom indices for 2nd proc, etc +irregular.cpp: // offset_send = where each atom starts in send buffer +irregular.cpp: // tell receivers how much data I send +irregular.cpp: // sendmax_proc = # of doubles I send in largest single message +irregular.cpp: MPI_Request tmpReq; // Use non-blocking send to avoid possible deadlock +irregular.cpp: MPI_Request_free(&tmpReq); // the MPI_Barrier below marks completion +irregular.cpp: // receive incoming messages +irregular.cpp: // proc_recv = procs I recv from +irregular.cpp: // length_recv = # of doubles each proc sends me +irregular.cpp: // nrecvsize = total size of atom data I recv +irregular.cpp: // sort proc_recv and length_recv by proc ID if requested +irregular.cpp: // useful for debugging to insure reproducible ordering of received atoms +irregular.cpp: // invoke by adding final arg = 1 to create_atom() call in migrate_atoms() +irregular.cpp: // barrier to insure all MPI_ANY_SOURCE messages are received +irregular.cpp: // else another proc could proceed to exchange_atom() and send to me +irregular.cpp: // return size of atom data I will receive +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp: // post all receives +irregular.cpp: // reallocate buf for largest send if necessary +irregular.cpp: // send each message +irregular.cpp: // pack buf with list of atoms +irregular.cpp: // m = index of atom in sendbuf +irregular.cpp: // wait on all incoming messages +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp: // setup for collective comm +irregular.cpp: // work1 = 1 for procs I send a message to, not including self +irregular.cpp: // work2 = 1 for all procs, used for ReduceScatter +irregular.cpp: // nrecv_proc = # of procs I receive messages from, not including self +irregular.cpp: // options for performing ReduceScatter operation +irregular.cpp: // some are more efficient on some machines at big sizes +irregular.cpp: // allocate receive arrays +irregular.cpp: // work1 = # of datums I send to each proc, including self +irregular.cpp: // nsend_proc = # of procs I send messages to, not including self +irregular.cpp: // allocate send and self arrays +irregular.cpp: // proc_send = procs I send to +irregular.cpp: // num_send = # of datums I send to each proc +irregular.cpp: // num_self = # of datums I copy to self +irregular.cpp: // to balance pattern of send messages: +irregular.cpp: // each proc begins with iproc > me, continues until iproc = me +irregular.cpp: // reset work1 to store which send message each proc corresponds to +irregular.cpp: // work2 = offsets into index_send for each proc I send to +irregular.cpp: // m = ptr into index_self +irregular.cpp: // index_send = list of which datums to send to each proc +irregular.cpp: // 1st N1 values are datum indices for 1st proc, +irregular.cpp: // next N2 values are datum indices for 2nd proc, etc +irregular.cpp: // index_self = list of which datums to copy to self +irregular.cpp: // tell receivers how much data I send +irregular.cpp: // sendmax_proc = largest # of datums I send in a single message +irregular.cpp: MPI_Request tmpReq; // Use non-blocking send to avoid possible deadlock +irregular.cpp: MPI_Request_free(&tmpReq); // the MPI_Barrier below marks completion +irregular.cpp: // receive incoming messages +irregular.cpp: // proc_recv = procs I recv from +irregular.cpp: // num_recv = total size of message each proc sends me +irregular.cpp: // nrecvdatum = total size of data I recv +irregular.cpp: // sort proc_recv and num_recv by proc ID if requested +irregular.cpp: // useful for debugging to insure reproducible ordering of received datums +irregular.cpp: // barrier to insure all MPI_ANY_SOURCE messages are received +irregular.cpp: // else another proc could proceed to exchange_data() and send to me +irregular.cpp: // return # of datums I will receive +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp: // post all receives, starting after self copies +irregular.cpp: // reallocate buf for largest send if necessary +irregular.cpp: // send each message +irregular.cpp: // pack buf with list of datums +irregular.cpp: // m = index of datum in sendbuf +irregular.cpp: // copy datums to self, put at beginning of recvbuf +irregular.cpp: // wait on all incoming messages +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp: if flag = 0, don't need to realloc with copy, just free/malloc +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp: free/malloc the size of the recv buffer as needed with BUFFACTOR +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp:/* ---------------------------------------------------------------------- +irregular.cpp:------------------------------------------------------------------------- */ +irregular.cpp: bytes += maxsend*sizeof(double); // buf_send +irregular.cpp: bytes += maxrecv*sizeof(double); // buf_recv +irregular.cpp: bytes += maxdbuf*sizeof(double); // dbuf +irregular.cpp: bytes += maxbuf; // buf +irregular.cpp: bytes += 2*maxlocal*sizeof(int); // mproclist,msizes +irregular.cpp: bytes += 2*nprocs*sizeof(int); // work1,work2 +kspace.cpp:/* ---------------------------------------------------------------------- +kspace.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +kspace.cpp: http://lammps.sandia.gov, Sandia National Laboratories +kspace.cpp:------------------------------------------------------------------------- */ +kspace.cpp:/* ---------------------------------------------------------------------- */ +kspace.cpp: // default to using MPI collectives for FFT/remap only on IBM BlueGene +kspace.cpp: (force->qelectron * force->qelectron) / +kspace.cpp: gcons[2][0] = 15.0 / 8.0; +kspace.cpp: gcons[2][1] = -5.0 / 4.0; +kspace.cpp: gcons[2][2] = 3.0 / 8.0; +kspace.cpp: gcons[3][0] = 35.0 / 16.0; +kspace.cpp: gcons[3][1] = -35.0 / 16.0; +kspace.cpp: gcons[3][2] = 21.0 / 16.0; +kspace.cpp: gcons[3][3] = -5.0 / 16.0; +kspace.cpp: gcons[4][0] = 315.0 / 128.0; +kspace.cpp: gcons[4][1] = -105.0 / 32.0; +kspace.cpp: gcons[4][2] = 189.0 / 64.0; +kspace.cpp: gcons[4][3] = -45.0 / 32.0; +kspace.cpp: gcons[4][4] = 35.0 / 128.0; +kspace.cpp: gcons[5][0] = 693.0 / 256.0; +kspace.cpp: gcons[5][1] = -1155.0 / 256.0; +kspace.cpp: gcons[5][2] = 693.0 / 128.0; +kspace.cpp: gcons[5][3] = -495.0 / 128.0; +kspace.cpp: gcons[5][4] = 385.0 / 256.0; +kspace.cpp: gcons[5][5] = -63.0 / 256.0; +kspace.cpp: gcons[6][0] = 3003.0 / 1024.0; +kspace.cpp: gcons[6][1] = -3003.0 / 512.0; +kspace.cpp: gcons[6][2] = 9009.0 / 1024.0; +kspace.cpp: gcons[6][3] = -2145.0 / 256.0; +kspace.cpp: gcons[6][4] = 5005.0 / 1024.0; +kspace.cpp: gcons[6][5] = -819.0 / 512.0; +kspace.cpp: gcons[6][6] = 231.0 / 1024.0; +kspace.cpp: dgcons[2][0] = -5.0 / 2.0; +kspace.cpp: dgcons[2][1] = 3.0 / 2.0; +kspace.cpp: dgcons[3][0] = -35.0 / 8.0; +kspace.cpp: dgcons[3][1] = 21.0 / 4.0; +kspace.cpp: dgcons[3][2] = -15.0 / 8.0; +kspace.cpp: dgcons[4][0] = -105.0 / 16.0; +kspace.cpp: dgcons[4][1] = 189.0 / 16.0; +kspace.cpp: dgcons[4][2] = -135.0 / 16.0; +kspace.cpp: dgcons[4][3] = 35.0 / 16.0; +kspace.cpp: dgcons[5][0] = -1155.0 / 128.0; +kspace.cpp: dgcons[5][1] = 693.0 / 32.0; +kspace.cpp: dgcons[5][2] = -1485.0 / 64.0; +kspace.cpp: dgcons[5][3] = 385.0 / 32.0; +kspace.cpp: dgcons[5][4] = -315.0 / 128.0; +kspace.cpp: dgcons[6][0] = -3003.0 / 256.0; +kspace.cpp: dgcons[6][1] = 9009.0 / 256.0; +kspace.cpp: dgcons[6][2] = -6435.0 / 128.0; +kspace.cpp: dgcons[6][3] = 5005.0 / 128.0; +kspace.cpp: dgcons[6][4] = -4095.0 / 256.0; +kspace.cpp: dgcons[6][5] = 693.0 / 256.0; +kspace.cpp:/* ---------------------------------------------------------------------- */ +kspace.cpp:/* ---------------------------------------------------------------------- */ +kspace.cpp:/* ---------------------------------------------------------------------- */ +kspace.cpp:/* ---------------------------------------------------------------------- +kspace.cpp:------------------------------------------------------------------------- */ +kspace.cpp:/* ---------------------------------------------------------------------- +kspace.cpp:------------------------------------------------------------------------- */ +kspace.cpp: eflag_atom = eflag / 2; +kspace.cpp: vflag_atom = vflag / 4; +kspace.cpp: // reallocate per-atom arrays if necessary +kspace.cpp: // zero accumulators +kspace.cpp:/* ---------------------------------------------------------------------- +kspace.cpp: compute qsum,qsqsum,q2 and give error/warning if not charge neutral +kspace.cpp:------------------------------------------------------------------------- */ +kspace.cpp: // not yet sure of the correction needed for non-neutral systems +kspace.cpp: // so issue warning or error +kspace.cpp:/* ---------------------------------------------------------------------- +kspace.cpp:------------------------------------------------------------------------- */ +kspace.cpp:/* ---------------------------------------------------------------------- +kspace.cpp:------------------------------------------------------------------------- */ +kspace.cpp:/* ---------------------------------------------------------------------- +kspace.cpp:------------------------------------------------------------------------- */ +kspace.cpp:/* ---------------------------------------------------------------------- +kspace.cpp:------------------------------------------------------------------------- */ +kspace.cpp:/* ---------------------------------------------------------------------- +kspace.cpp: see http://www.loria.fr/~shornus/ellipsoid-bbox.html and +kspace.cpp: http://yiningkarlli.blogspot.com/2013/02/ +kspace.cpp:------------------------------------------------------------------------- */ +kspace.cpp: xy*xy*yz*yz)/(lx*ly*lz); +kspace.cpp: b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz); +kspace.cpp: b[2] = r/lz; +kspace.cpp:/* ---------------------------------------------------------------------- +kspace.cpp:------------------------------------------------------------------------- */ +kspace.cpp: } else if (strcmp(arg[iarg],"mesh/disp") == 0) { +kspace.cpp: } else if (strcmp(arg[iarg],"order/disp") == 0) { +kspace.cpp: } else if (strcmp(arg[iarg],"gewald/disp") == 0) { +kspace.cpp: } else if (strcmp(arg[iarg],"cutoff/adjust") == 0) { +kspace.cpp: } else if (strcmp(arg[iarg],"kmax/ewald") == 0) { +kspace.cpp: error->all(FLERR,"Bad kspace_modify kmax/ewald parameter"); +kspace.cpp: } else if (strcmp(arg[iarg],"mix/disp") == 0) { +kspace.cpp: } else if (strcmp(arg[iarg],"force/disp/real") == 0) { +kspace.cpp: } else if (strcmp(arg[iarg],"force/disp/kspace") == 0) { +kspace.cpp: } else if (strcmp(arg[iarg],"pressure/scalar") == 0) { +kspace.cpp: } else if (strcmp(arg[iarg],"disp/auto") == 0) { +kspace.cpp:/* ---------------------------------------------------------------------- */ +lammps.cpp:/* ---------------------------------------------------------------------- +lammps.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +lammps.cpp: http://lammps.sandia.gov, Sandia National Laboratories +lammps.cpp:------------------------------------------------------------------------- */ +lammps.cpp:/* ---------------------------------------------------------------------- +lammps.cpp:------------------------------------------------------------------------- */ +lammps.cpp: // parse input switches +lammps.cpp: // delimit any extra args for the Kokkos instantiation +lammps.cpp: // delimit args for package command invocation +lammps.cpp: // any package arg with leading "-" will be followed by numeric digit +lammps.cpp: // hybrid option to set fall-back for suffix2 +lammps.cpp: // check for restart remap flag +lammps.cpp: // delimit any extra args for the write_data command +lammps.cpp: // if no partition command-line switch, universe is one world with all procs +lammps.cpp: // sum of procs in all worlds must equal total # of procs +lammps.cpp: // universe cannot use stdin for input file +lammps.cpp: // if no partition command-line switch, cannot use -pscreen option +lammps.cpp: // if no partition command-line switch, cannot use -plog option +lammps.cpp: // set universe screen and logfile +lammps.cpp: // make universe and single world the same, since no partition switch +lammps.cpp: // world inherits settings from universe +lammps.cpp: // set world screen, logfile, communicator, infile +lammps.cpp: // open input script if from file +lammps.cpp: // universe is one or more worlds, as setup by partition switch +lammps.cpp: // split universe communicator into separate world communicators +lammps.cpp: // set world screen, logfile, communicator, infile +lammps.cpp: // open input script +lammps.cpp: // screen and logfile messages for universe and world +lammps.cpp: // check consistency of datatype settings in lmptype.h +lammps.cpp: // create Kokkos class if KOKKOS installed, unless explicitly switched off +lammps.cpp: // instantiation creates dummy Kokkos class if KOKKOS is not installed +lammps.cpp: // add args between kkfirst and kklast to Kokkos instantiation +lammps.cpp: // allocate CiteMe class if enabled +lammps.cpp: // allocate input class now that MPI is fully setup +lammps.cpp: // copy package cmdline arguments +lammps.cpp: // allocate top-level classes +lammps.cpp: // if helpflag set, print help and quit with "success" status +lammps.cpp: // if restartflag set, invoke 2 commands and quit +lammps.cpp: // add args between wdfirst and wdlast to write_data command +lammps.cpp: // also add "noinit" to prevent write_data from doing system init +lammps.cpp:/* ---------------------------------------------------------------------- +lammps.cpp:------------------------------------------------------------------------- */ +lammps.cpp: totalclock = (totalclock - seconds) / 60.0; +lammps.cpp: int hours = (totalclock - minutes) / 60.0; +lammps.cpp:/* ---------------------------------------------------------------------- +lammps.cpp:------------------------------------------------------------------------- */ +lammps.cpp: force = NULL; // Domain->Lattice checks if Force exists +lammps.cpp: // Comm class must be created before Atom class +lammps.cpp: // so that nthreads is defined when create_avec invokes grow() +lammps.cpp: atom->create_avec("atomic/kk",0,NULL,1); +lammps.cpp: force = new Force(this); // must be after group, to create temperature +lammps.cpp: output = new Output(this); // must be after group, so "all" exists +lammps.cpp: // must be after modify so can create Computes +lammps.cpp: update = new Update(this); // must be after output, force, neighbor +lammps.cpp:/* ---------------------------------------------------------------------- +lammps.cpp:------------------------------------------------------------------------- */ +lammps.cpp: // default package command triggered by "-k on" +lammps.cpp: // suffix will always be set if suffix_enable = 1 +lammps.cpp: // check that KOKKOS package classes were instantiated +lammps.cpp: // check that GPU, INTEL, USER-OMP fixes were compiled with LAMMPS +lammps.cpp: // invoke any command-line package commands +lammps.cpp:/* ---------------------------------------------------------------------- +lammps.cpp:------------------------------------------------------------------------- */ +lammps.cpp: force->init(); // pair must come after update due to minimizer +lammps.cpp: atom->init(); // atom must come after force and domain +lammps.cpp: // atom deletes extra array +lammps.cpp: // used by fix shear_history::unpack_restart() +lammps.cpp: // when force->pair->gran_history creates fix +lammps.cpp: // atom_vec init uses deform_vremap +lammps.cpp: modify->init(); // modify must come after update, force, atom, domain +lammps.cpp: neighbor->init(); // neighbor must come after force, modify +lammps.cpp: comm->init(); // comm must come after force, modify, neighbor, atom +lammps.cpp: output->init(); // output must come after domain, force, modify +lammps.cpp:/* ---------------------------------------------------------------------- +lammps.cpp:------------------------------------------------------------------------- */ +lammps.cpp: delete modify; // modify must come after output, force, update +lammps.cpp: // since they delete fixes +lammps.cpp: delete domain; // domain must come after modify +lammps.cpp: // since fix destructors access domain +lammps.cpp: delete atom; // atom must come after modify, neighbor +lammps.cpp: // since fixes delete callbacks in atom +lammps.cpp:/* ---------------------------------------------------------------------- +lammps.cpp:------------------------------------------------------------------------- */ +lammps.cpp: // if output is "stdout", use a pipe to a pager for paged output. +lammps.cpp: // this will avoid the most important help text to rush past the +lammps.cpp: // user. scrollback buffers are often not large enough. this is most +lammps.cpp: // beneficial to windows users, who are not used to command line. +lammps.cpp: // reset to original state, if pipe command failed +lammps.cpp: // general help message about command line and flags +lammps.cpp: "\nLarge-scale Atomic/Molecular Massively Parallel Simulator - " +lammps.cpp: "-echo none/screen/log/both : echoing of input script (-e)\n" +lammps.cpp: "-kokkos on/off ... : turn KOKKOS mode on or off (-k)\n" +lammps.cpp: "-log none/filename : where to send log output (-l)\n" +lammps.cpp: "-screen none/filename : where to send screen output (-sc)\n" +lammps.cpp: "-suffix gpu/intel/opt/omp : style suffix to apply (-sf)\n" +lammps.cpp: // close pipe to pager, if active +lammps.cpp:/* ---------------------------------------------------------------------- +lammps.cpp:------------------------------------------------------------------------- */ +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +lattice.cpp: http://lammps.sandia.gov, Sandia National Laboratories +lattice.cpp:------------------------------------------------------------------------- */ +lattice.cpp:/* ---------------------------------------------------------------------- */ +lattice.cpp: // parse style arg +lattice.cpp: // Domain creates a default lattice of style "none" +lattice.cpp: // before Force class is instantiated, just use atof() in that case +lattice.cpp: // check that lattice matches dimension +lattice.cpp: // style CUSTOM can be either 2d or 3d +lattice.cpp: // scale = conversion factor between lattice and box units +lattice.cpp: // set basis atoms for each style +lattice.cpp: // x,y,z = fractional coords within unit cell +lattice.cpp: // style CUSTOM will be defined by optional args +lattice.cpp: add_basis(0.5,5.0/6.0,0.5); +lattice.cpp: add_basis(0.0,1.0/3.0,0.5); +lattice.cpp: // set defaults for optional args +lattice.cpp: a3[2] = sqrt(8.0/3.0); +lattice.cpp: // process optional args +lattice.cpp: // check settings for errors +lattice.cpp: // reset scale for LJ units (input scale is rho*) +lattice.cpp: // scale = (Nbasis/(Vprimitive * rho*)) ^ (1/dim) +lattice.cpp: scale = pow(nbasis/volume/scale,1.0/dimension); +lattice.cpp: // initialize lattice <-> box transformation matrices +lattice.cpp: // convert 8 corners of primitive unit cell from lattice coords to box coords +lattice.cpp: // min to max = bounding box around the pts in box space +lattice.cpp: // xlattice,ylattice,zlattice = extent of bbox in box space +lattice.cpp: // set xlattice,ylattice,zlattice to 0.0 initially +lattice.cpp: // since bbox uses them to shift origin (irrelevant for this computation) +lattice.cpp: // print lattice spacings +lattice.cpp:/* ---------------------------------------------------------------------- */ +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp:------------------------------------------------------------------------- */ +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp:------------------------------------------------------------------------- */ +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp:------------------------------------------------------------------------- */ +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp:------------------------------------------------------------------------- */ +lattice.cpp: // primitive = 3x3 matrix with primitive vectors as columns +lattice.cpp: // priminv = inverse of primitive +lattice.cpp: primitive[1][2]*primitive[2][1]) / determinant; +lattice.cpp: primitive[1][0]*primitive[2][2]) / determinant; +lattice.cpp: primitive[1][1]*primitive[2][0]) / determinant; +lattice.cpp: primitive[0][1]*primitive[2][2]) / determinant; +lattice.cpp: primitive[0][2]*primitive[2][0]) / determinant; +lattice.cpp: primitive[0][0]*primitive[2][1]) / determinant; +lattice.cpp: primitive[0][2]*primitive[1][1]) / determinant; +lattice.cpp: primitive[0][0]*primitive[1][2]) / determinant; +lattice.cpp: primitive[0][1]*primitive[1][0]) / determinant; +lattice.cpp: // rotaterow = 3x3 matrix with normalized orient vectors as rows +lattice.cpp: rotaterow[0][0] = orientx[0] / length; +lattice.cpp: rotaterow[0][1] = orientx[1] / length; +lattice.cpp: rotaterow[0][2] = orientx[2] / length; +lattice.cpp: rotaterow[1][0] = orienty[0] / length; +lattice.cpp: rotaterow[1][1] = orienty[1] / length; +lattice.cpp: rotaterow[1][2] = orienty[2] / length; +lattice.cpp: rotaterow[2][0] = orientz[0] / length; +lattice.cpp: rotaterow[2][1] = orientz[1] / length; +lattice.cpp: rotaterow[2][2] = orientz[2] / length; +lattice.cpp: // rotatecol = 3x3 matrix with normalized orient vectors as columns +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp:------------------------------------------------------------------------- */ +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp: transformation: xyz_latt = P_inv * 1/scale * Rotate_col * (xyz_box - offset) +lattice.cpp:------------------------------------------------------------------------- */ +lattice.cpp: x1 /= scale; +lattice.cpp: y1 /= scale; +lattice.cpp: z1 /= scale; +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp:------------------------------------------------------------------------- */ +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp:------------------------------------------------------------------------- */ +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp:------------------------------------------------------------------------- */ +lattice.cpp:/* ---------------------------------------------------------------------- +lattice.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +library.cpp: http://lammps.sandia.gov, Sandia National Laboratories +library.cpp:------------------------------------------------------------------------- */ +library.cpp:// C or Fortran style library interface to LAMMPS +library.cpp:// customize by adding new LAMMPS-specific functions +library.cpp:// ---------------------------------------------------------------------- +library.cpp:// utility macros +library.cpp:// ---------------------------------------------------------------------- +library.cpp:/* ---------------------------------------------------------------------- +library.cpp: // code paths which might throw exception +library.cpp:------------------------------------------------------------------------- */ +library.cpp:// ---------------------------------------------------------------------- +library.cpp:// helper functions, not in library API +library.cpp:// ---------------------------------------------------------------------- +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:// ---------------------------------------------------------------------- +library.cpp:// library API functions to create/destroy an instance of LAMMPS +library.cpp:// and communicate commands to it +library.cpp:// ---------------------------------------------------------------------- +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp: char *str = (char *) lmp->memory->smalloc(n,"lib/commands/list:str"); +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp: // make copy of str so can strtok() it +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:// ---------------------------------------------------------------------- +library.cpp:// library API functions to extract info from LAMMPS or set info in LAMMPS +library.cpp:// ---------------------------------------------------------------------- +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp: // update->atime can be referenced as a pointer +library.cpp: // thermo "timer" data cannot be, since it is computed on request +library.cpp: // lammps_get_thermo() can access all thermo keywords by value +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp: returns a NULL if id is not recognized or style/type not supported +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp: returns a NULL if id is not recognized or style/type not supported +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp: // error if tags are not defined or not consecutive +library.cpp: // copy = Natom length vector of per-atom values +library.cpp: // use atom ID to insert each atom's values into copy +library.cpp: // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID +library.cpp: lmp->memory->create(copy,count*natoms,"lib/gather:copy"); +library.cpp: lmp->memory->create(copy,count*natoms,"lib/gather:copy"); +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp: // error if tags are not defined or not consecutive or no atom map +library.cpp: // copy = Natom length vector of per-atom values +library.cpp: // use atom ID to insert each atom's values into copy +library.cpp: // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp: // error if box does not exist or tags not defined +library.cpp: // loop over N atoms of entire system +library.cpp: // if this proc owns it based on coords, invoke create_atom() +library.cpp: // optionally set atom tags and velocities +library.cpp: // need to reset atom->natoms inside LAMMPS +library.cpp: // init per-atom fix/compute/variable values for created atoms +library.cpp: // if global map exists, reset it +library.cpp: // invoke map_init() b/c atom count has grown +library.cpp: // warn if new natoms is not correct +library.cpp:// ---------------------------------------------------------------------- +library.cpp:// library API functions for error handling +library.cpp:// ---------------------------------------------------------------------- +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +library.cpp:/* ---------------------------------------------------------------------- +library.cpp:------------------------------------------------------------------------- */ +main.cpp:/* ---------------------------------------------------------------------- +main.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +main.cpp: http://lammps.sandia.gov, Sandia National Laboratories +main.cpp:------------------------------------------------------------------------- */ +main.cpp:/* ---------------------------------------------------------------------- +main.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +math_extra.cpp: http://lammps.sandia.gov, Sandia National Laboratories +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp: // create augmented matrix for pivoting +math_extra.cpp: double m = aug[j][i]/aug[i][i]; +math_extra.cpp: // back substitution +math_extra.cpp: ans[2] = aug[2][3]/aug[2][2]; +math_extra.cpp: ans[i] = (aug[i][3]-sumax) / aug[i][i]; +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp: if (iter < 4) tresh = 0.2*sm/(3*3); +math_extra.cpp: if (fabs(h)+g == fabs(h)) t = (matrix[i][j])/h; +math_extra.cpp: theta = 0.5*h/(matrix[i][j]); +math_extra.cpp: t = 1.0/(fabs(theta)+sqrt(1.0+theta*theta)); +math_extra.cpp: c = 1.0/sqrt(1.0+t*t); +math_extra.cpp: tau = s/(1.0+c); +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp: also returns updated omega at 1/2 step +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp: // full update from dq/dt = 1/2 w q +math_extra.cpp: // 1st half update from dq/dt = 1/2 w q +math_extra.cpp: // re-compute omega at 1/2 step from m at 1/2 step and q at 1/2 step +math_extra.cpp: // recompute wq +math_extra.cpp: // 2nd half update from dq/dt = 1/2 w q +math_extra.cpp: // corrected Richardson update +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp: // apply permuation operator on p and q, get kp and kq +math_extra.cpp: // obtain phi, cosines and sines +math_extra.cpp: else phi /= 4.0 * inertia[k-1]; +math_extra.cpp: // advance p and q +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp: wbody = Mbody / Idiag +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp: else wbody[0] = (m[0]*ex[0] + m[1]*ex[1] + m[2]*ex[2]) / idiag[0]; +math_extra.cpp: else wbody[1] = (m[0]*ey[0] + m[1]*ey[1] + m[2]*ey[2]) / idiag[1]; +math_extra.cpp: else wbody[2] = (m[0]*ez[0] + m[1]*ez[1] + m[2]*ez[2]) / idiag[2]; +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp: else wbody[0] /= moments[0]; +math_extra.cpp: else wbody[1] /= moments[1]; +math_extra.cpp: else wbody[2] /= moments[2]; +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp: // squares of quaternion components +math_extra.cpp: // some component must be greater than 1/4 since they sum to 1 +math_extra.cpp: // compute other components from it +math_extra.cpp: q[1] = (ey[2] - ez[1]) / (4.0*q[0]); +math_extra.cpp: q[2] = (ez[0] - ex[2]) / (4.0*q[0]); +math_extra.cpp: q[3] = (ex[1] - ey[0]) / (4.0*q[0]); +math_extra.cpp: q[0] = (ey[2] - ez[1]) / (4.0*q[1]); +math_extra.cpp: q[2] = (ey[0] + ex[1]) / (4.0*q[1]); +math_extra.cpp: q[3] = (ex[2] + ez[0]) / (4.0*q[1]); +math_extra.cpp: q[0] = (ez[0] - ex[2]) / (4.0*q[2]); +math_extra.cpp: q[1] = (ey[0] + ex[1]) / (4.0*q[2]); +math_extra.cpp: q[3] = (ez[1] + ey[2]) / (4.0*q[2]); +math_extra.cpp: q[0] = (ex[1] - ey[0]) / (4.0*q[3]); +math_extra.cpp: q[1] = (ez[0] + ex[2]) / (4.0*q[3]); +math_extra.cpp: q[2] = (ez[1] + ey[2]) / (4.0*q[3]); +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp: idiag[1] = 1.0/12.0 * mass * length*length; +math_extra.cpp: idiag[2] = 1.0/12.0 * mass * length*length; +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp: from http://en.wikipedia.org/wiki/Inertia_tensor_of_triangle +math_extra.cpp: inertia tensor = a/24 (v0^2 + v1^2 + v2^2 + (v0+v1+v2)^2) I - a Vt S V +math_extra.cpp: S = 1/24 [2 1 1] +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp: double inv24 = mass/24.0; +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp:------------------------------------------------------------------------- */ +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp: ------------------------------------------------------------------------- */ +math_extra.cpp: const double cosAngle = (1.0 - angleSq * 0.25) / (1.0 + angleSq * 0.25); +math_extra.cpp: const double sinAngle = angle / (1.0 + angleSq * 0.25); +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp: ------------------------------------------------------------------------- */ +math_extra.cpp: const double cosAngle = (1.0 - angleSq * 0.25) / (1.0 + angleSq * 0.25); +math_extra.cpp: const double sinAngle = angle / (1.0 + angleSq * 0.25); +math_extra.cpp:/* ---------------------------------------------------------------------- +math_extra.cpp: ------------------------------------------------------------------------- */ +math_extra.cpp: const double cosAngle = (1.0 - angleSq * 0.25) / (1.0 + angleSq * 0.25); +math_extra.cpp: const double sinAngle = angle / (1.0 + angleSq * 0.25); +math_extra.cpp:/* ---------------------------------------------------------------------- */ +math_special.cpp:/* Library libcerf: +math_special.cpp: * distribute, sublicense, and/or sell copies of the Software, and to +math_special.cpp: * http://apps.jcns.fz-juelich.de/libcerf +math_special.cpp: * ../CHANGELOG +math_special.cpp: */ +math_special.cpp:/******************************************************************************/ +math_special.cpp:/* Lookup-table for Chebyshev polynomials for smaller |x| */ +math_special.cpp:/******************************************************************************/ +math_special.cpp: // Steven G. Johnson, October 2012. +math_special.cpp: // Given y100=100*y, where y = 4/(4+x) for x >= 0, compute erfc(x). +math_special.cpp: // Uses a look-up table of 100 different Chebyshev polynomials +math_special.cpp: // for y intervals [0,0.01], [0.01,0.02], ...., [0.99,1], generated +math_special.cpp: // with the help of Maple and a little shell script. This allows +math_special.cpp: // the Chebyshev polynomials to be of significantly lower degree (about 1/4) +math_special.cpp: // compared to fitting the whole [0,1] interval with a single polynomial. +math_special.cpp: /* we only get here if y = 1, i.e. |x| < 4*eps, in which case +math_special.cpp: * erfcx is within 1e-15 of 1.. */ +math_special.cpp:} /* erfcx_y100 */ +math_special.cpp:/* optimizer friendly implementation of exp2(x). +math_special.cpp: */ +math_special.cpp:/* IEEE 754 double precision floating point data manipulation */ +math_special.cpp:/* 1.00000000000000000000e0, */ +math_special.cpp: x = 1.0 + 2.0*(px/(qx-px)); +memory.cpp:/* ---------------------------------------------------------------------- +memory.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +memory.cpp: http://lammps.sandia.gov, Sandia National Laboratories +memory.cpp:------------------------------------------------------------------------- */ +memory.cpp:#include "tbb/scalable_allocator.h" +memory.cpp:/* ---------------------------------------------------------------------- */ +memory.cpp:/* ---------------------------------------------------------------------- +memory.cpp:------------------------------------------------------------------------- */ +memory.cpp:/* ---------------------------------------------------------------------- +memory.cpp:------------------------------------------------------------------------- */ +memory.cpp:/* ---------------------------------------------------------------------- +memory.cpp:------------------------------------------------------------------------- */ +memory.cpp:/* ---------------------------------------------------------------------- +memory.cpp: erroneous usage of templated create/grow functions +memory.cpp:------------------------------------------------------------------------- */ +memory.cpp: sprintf(str,"Cannot create/grow a vector/array of pointers for %s",name); +min_cg.cpp:/* ---------------------------------------------------------------------- +min_cg.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +min_cg.cpp: http://lammps.sandia.gov, Sandia National Laboratories +min_cg.cpp:------------------------------------------------------------------------- */ +min_cg.cpp:// EPS_ENERGY = minimum normalization for energy tolerance +min_cg.cpp:/* ---------------------------------------------------------------------- */ +min_cg.cpp:/* ---------------------------------------------------------------------- +min_cg.cpp:------------------------------------------------------------------------- */ +min_cg.cpp: // nlimit = max # of CG iterations before restarting +min_cg.cpp: // set to ndoftotal unless too big +min_cg.cpp: // initialize working vectors +min_cg.cpp: // line minimization along direction h from current atom->x +min_cg.cpp: // function evaluation criterion +min_cg.cpp: // energy tolerance criterion +min_cg.cpp: // force tolerance criterion +min_cg.cpp: // update new search direction h from new f = -Grad(x) and old g +min_cg.cpp: // this is Polak-Ribieri formulation +min_cg.cpp: // beta = dotall[0]/gg would be Fletcher-Reeves +min_cg.cpp: // reinitialize CG every ndof iterations by setting beta = 0.0 +min_cg.cpp: beta = MAX(0.0,(dotall[0] - dotall[1])/gg); +min_cg.cpp: // reinitialize CG if new search direction h is not downhill +min_cg.cpp: // output for thermo, dump, restart files +min.cpp:/* ---------------------------------------------------------------------- +min.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +min.cpp: http://lammps.sandia.gov, Sandia National Laboratories +min.cpp:------------------------------------------------------------------------- */ +min.cpp:/* ---------------------------------------------------------------------- +min.cpp: JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg +min.cpp:------------------------------------------------------------------------- */ +min.cpp:/* ---------------------------------------------------------------------- */ +min.cpp:/* ---------------------------------------------------------------------- */ +min.cpp:/* ---------------------------------------------------------------------- */ +min.cpp: // create fix needed for storing atom-based quantities +min.cpp: // will delete it at end of run +min.cpp: // clear out extra global and per-atom dof +min.cpp: // will receive requests for new per-atom dof during pair init() +min.cpp: // can then add vectors to fix_minimize in setup() +min.cpp: // virial_style: +min.cpp: // 1 if computed explicitly by pair->compute via sum over pair interactions +min.cpp: // 2 if computed implicitly by pair->virial_compute via sum over ghost atoms +min.cpp: // setup lists of computes for global and per-atom PE and pressure +min.cpp: // detect if fix omp is present for clearing force arrays +min.cpp: // set flags for arrays to clear in force_clear() +min.cpp: // allow pair and Kspace compute() to be turned off via modify flags +min.cpp: // orthogonal vs triclinic simulation box +min.cpp: // reset reneighboring criteria if necessary +min.cpp:/* ---------------------------------------------------------------------- +min.cpp:------------------------------------------------------------------------- */ +min.cpp: // setup extra global dof due to fixes +min.cpp: // cannot be done in init() b/c update init() is before modify init() +min.cpp: // compute for potential energy +min.cpp: // style-specific setup does two tasks +min.cpp: // setup extra global dof vectors +min.cpp: // setup extra per-atom dof vectors due to requests from Pair classes +min.cpp: // cannot be done in init() b/c update init() is before modify/pair init() +min.cpp: // ndoftotal = total dof for entire minimization problem +min.cpp: // dof for atoms, extra per-atom, extra global +min.cpp: // setup domain, communication and neighboring +min.cpp: // acquire ghosts +min.cpp: // build neighbor lists +min.cpp: // remove these restriction eventually +min.cpp: "Cannot use a damped dynamics min style with fix box/relax"); +min.cpp: error->all(FLERR, "Cannot use hftn min style with fix box/relax"); +min.cpp: // atoms may have migrated in comm->exchange() +min.cpp: // compute all forces +min.cpp: // update per-atom minimization variables stored by pair styles +min.cpp: // stats for initial thermo output +min.cpp: if (output->thermo->normflag) ecurrent /= atom->natoms; +min.cpp:/* ---------------------------------------------------------------------- +min.cpp:------------------------------------------------------------------------- */ +min.cpp: // setup domain, communication and neighboring +min.cpp: // acquire ghosts +min.cpp: // build neighbor lists +min.cpp: // atoms may have migrated in comm->exchange() +min.cpp: // compute all forces +min.cpp: // update per-atom minimization variables stored by pair styles +min.cpp: // stats for Finish to print +min.cpp: if (output->thermo->normflag) ecurrent /= atom->natoms; +min.cpp:/* ---------------------------------------------------------------------- +min.cpp:------------------------------------------------------------------------- */ +min.cpp: // minimizer iterations +min.cpp: // if early exit from iterate loop: +min.cpp: // set update->nsteps to niter for Finish stats to print +min.cpp: // set output->next values to this timestep +min.cpp: // call energy_force() to insure vflag is set when forces computed +min.cpp: // output->write does final output for thermo, dump, restart files +min.cpp: // add ntimestep to all computes that store invocation times +min.cpp: // since are hardwiring call to thermo/dumps and computes may not be ready +min.cpp:/* ---------------------------------------------------------------------- */ +min.cpp: // stats for Finish to print +min.cpp: // reset reneighboring criteria +min.cpp: // delete fix at end of run, so its atom arrays won't persist +min.cpp:/* ---------------------------------------------------------------------- +min.cpp:------------------------------------------------------------------------- */ +min.cpp: // check for reneighboring +min.cpp: // always communicate since minimizer moved atoms +min.cpp: // update per-atom minimization variables stored by pair styles +min.cpp: // fixes that affect minimization +min.cpp: // compute potential energy of system +min.cpp: // normalize if thermo PE does +min.cpp: if (output->thermo->normflag) energy /= atom->natoms; +min.cpp: // if reneighbored, atoms migrated +min.cpp: // if resetflag = 1, update x0 of atoms crossing PBC +min.cpp: // reset vectors used by lo-level minimizer +min.cpp:/* ---------------------------------------------------------------------- +min.cpp:------------------------------------------------------------------------- */ +min.cpp: // clear global force array +min.cpp: // if either newton flag is set, also include ghosts +min.cpp:/* ---------------------------------------------------------------------- +min.cpp:------------------------------------------------------------------------- */ +min.cpp:/* ---------------------------------------------------------------------- */ +min.cpp:/* ---------------------------------------------------------------------- +min.cpp:------------------------------------------------------------------------- */ +min.cpp:/* ---------------------------------------------------------------------- +min.cpp: eflag/vflag based on computes that need info on this ntimestep +min.cpp:------------------------------------------------------------------------- */ +min.cpp:/* ---------------------------------------------------------------------- +min.cpp:------------------------------------------------------------------------- */ +min.cpp:/* ---------------------------------------------------------------------- +min.cpp:------------------------------------------------------------------------- */ +min.cpp:/* ---------------------------------------------------------------------- +min.cpp:------------------------------------------------------------------------- */ +min_fire.cpp:/* ---------------------------------------------------------------------- +min_fire.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +min_fire.cpp: http://lammps.sandia.gov, Sandia National Laboratories +min_fire.cpp:------------------------------------------------------------------------- */ +min_fire.cpp:// EPS_ENERGY = minimum normalization for energy tolerance +min_fire.cpp:/* ---------------------------------------------------------------------- */ +min_fire.cpp:/* ---------------------------------------------------------------------- */ +min_fire.cpp:/* ---------------------------------------------------------------------- */ +min_fire.cpp:/* ---------------------------------------------------------------------- +min_fire.cpp:------------------------------------------------------------------------- */ +min_fire.cpp: // atomic dof +min_fire.cpp:/* ---------------------------------------------------------------------- */ +min_fire.cpp: // vdotfall = v dot f +min_fire.cpp: // sum vdotf over replicas, if necessary +min_fire.cpp: // this communicator would be invalid for multiprocess replicas +min_fire.cpp: // if (v dot f) > 0: +min_fire.cpp: // v = (1-alpha) v + alpha |v| Fhat +min_fire.cpp: // |v| = length of v, Fhat = unit f +min_fire.cpp: // if more than DELAYSTEP since v dot f was negative: +min_fire.cpp: // increase timestep and decrease alpha +min_fire.cpp: // sum vdotv over replicas, if necessary +min_fire.cpp: // this communicator would be invalid for multiprocess replicas +min_fire.cpp: // sum fdotf over replicas, if necessary +min_fire.cpp: // this communicator would be invalid for multiprocess replicas +min_fire.cpp: else scale2 = alpha * sqrt(vdotvall/fdotfall); +min_fire.cpp: // else (v dot f) <= 0: +min_fire.cpp: // decrease timestep, reset alpha, set v = 0 +min_fire.cpp: // limit timestep so no particle moves further than dmax +min_fire.cpp: if (dtvone*vmax > dmax) dtvone = dmax/vmax; +min_fire.cpp: // min dtv over replicas, if necessary +min_fire.cpp: // this communicator would be invalid for multiprocess replicas +min_fire.cpp: // Euler integration step +min_fire.cpp: dtfm = dtf / rmass[i]; +min_fire.cpp: dtfm = dtf / mass[type[i]]; +min_fire.cpp: // energy tolerance criterion +min_fire.cpp: // only check after DELAYSTEP elapsed since velocties reset to 0 +min_fire.cpp: // sync across replicas if running multi-replica minimization +min_fire.cpp: // force tolerance criterion +min_fire.cpp: // sync across replicas if running multi-replica minimization +min_fire.cpp: // output for thermo, dump, restart files +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +min_hftn.cpp: http://lammps.sandia.gov, Sandia National Laboratories +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp://---- CONSTANTS MAP TO stopstrings DECLARED IN Min.run (min.cpp). +min_hftn.cpp:static const int STOP_MAX_ITER = Min::MAXITER; //-- MAX ITERATIONS EXCEEDED +min_hftn.cpp:static const int STOP_MAX_FORCE_EVALS = Min::MAXEVAL; //-- MAX FORCE EVALUATIONS EXCEEDED +min_hftn.cpp:static const int STOP_ENERGY_TOL = Min::ETOL; //-- STEP DID NOT CHANGE ENERGY +min_hftn.cpp:static const int STOP_FORCE_TOL = Min::FTOL; //-- CONVERGED TO DESIRED FORCE TOL +min_hftn.cpp:static const int STOP_TR_TOO_SMALL = Min::TRSMALL; //-- TRUST REGION TOO SMALL +min_hftn.cpp:static const int STOP_ERROR = Min::INTERROR; //-- INTERNAL ERROR +min_hftn.cpp://---- WHEN TESTING ENERGY_TOL, THE ENERGY MAGNITUDE MUST BE AT LEAST THIS BIG. +min_hftn.cpp://---- MACHINE PRECISION IS SOMETIMES DEFINED BY THE C RUNTIME. +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp: //---- ALLOCATE MEMORY FOR ATOMIC DEGREES OF FREEDOM. +min_hftn.cpp: //---- ALLOCATE MEMORY FOR EXTRA GLOBAL DEGREES OF FREEDOM. +min_hftn.cpp: //---- THE FIX MODULE TAKES CARE OF THE FIRST VECTOR, X0 (XK). +min_hftn.cpp: //---- ALLOCATE MEMORY FOR EXTRA PER-ATOM DEGREES OF FREEDOM. +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp: After an energy/force calculation, atoms may migrate from one processor +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp: //---- ATOMIC DEGREES OF FREEDOM. +min_hftn.cpp: //---- EXTRA PER-ATOM DEGREES OF FREEDOM. +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp: //---- TURN THIS ON TO GENERATE AN OPTIMIZATION PROGRESS FILE. +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp: //---- DEFINE OUTPUTS PRINTED BY "Finish". +min_hftn.cpp: //---- SAVE ATOM POSITIONS BEFORE AN ITERATION. +min_hftn.cpp: //---- FIND THE NUMBER OF UNKNOWNS. +min_hftn.cpp: //---- INITIALIZE THE TRUST RADIUS BASED ON THE GRADIENT. +min_hftn.cpp: //---- TRUST RADIUS MUST KEEP STEPS FROM LETTING ATOMS MOVE SO FAR THEY +min_hftn.cpp: //---- VIOLATE PHYSICS OR JUMP BEYOND A PARALLEL PROCESSING DOMAIN. +min_hftn.cpp: //---- LINE SEARCH METHODS DO THIS BY RESTRICTING THE LARGEST CHANGE +min_hftn.cpp: //---- OF ANY ATOM'S COMPONENT TO dmax. AN EXACT CHECK IS MADE LATER, +min_hftn.cpp: //---- BUT THIS GUIDES DETERMINATION OF A MAX TRUST RADIUS. +min_hftn.cpp: //---- CALL THE INNER LOOP TO GET THE NEXT TRUST REGION STEP. +min_hftn.cpp: double dCgForce2StopTol = MIN ((dCurrentForce2 / 2.0), 0.1 / (niter+1)); +min_hftn.cpp: //---- THERE WAS AN ERROR. RESTORE TO LAST ACCEPTED STEP. +min_hftn.cpp: //---- STOP IF THE CURRENT POSITION WAS FOUND TO BE ALREADY GOOD ENOUGH. +min_hftn.cpp: //---- IN THIS CASE THE ENERGY AND FORCES ARE ALREADY COMPUTED. +min_hftn.cpp: //---- COMPUTE THE DIRECTIONAL DERIVATIVE H(x_k) p. +min_hftn.cpp: //---- COMPUTE p^T grad(x_k) AND SAVE IT FOR PRED. +min_hftn.cpp: //---- MOVE TO THE NEW POINT AND EVALUATE ENERGY AND FORCES. +min_hftn.cpp: //---- THIS IS THE PLACE WHERE energy_force IS ALLOWED TO RESET. +min_hftn.cpp: //---- STOP IF THE FORCE TOLERANCE IS MET. +min_hftn.cpp: //---- (IMPLICITLY ACCEPT THE LAST STEP TO THE NEW POINT.) +min_hftn.cpp: //---- STOP IF THE ACTUAL ENERGY REDUCTION IS TINY. +min_hftn.cpp: //---- (IMPLICITLY ACCEPT THE LAST STEP TO THE NEW POINT.) +min_hftn.cpp: //---- COMPUTE THE PREDICTED REDUCTION - p^T grad - 0.5 p^T Hp +min_hftn.cpp: //---- ACCEPT OR REJECT THE STEP PROPOSED BY THE INNER CG LOOP. +min_hftn.cpp: //---- WHEN NEAR A SOLUTION, THE FORCE NORM IS PROBABLY MORE ACCURATE, +min_hftn.cpp: //---- SO DON'T ACCEPT A STEP THAT REDUCES ENERGY SOME TINY AMOUNT +min_hftn.cpp: //---- WHILE INCREASING THE FORCE NORM. +min_hftn.cpp: //---- THE STEP IS ACCEPTED. +min_hftn.cpp: //---- UPDATE THE TRUST REGION BASED ON AGREEMENT BETWEEN +min_hftn.cpp: //---- THE ACTUAL REDUCTION AND THE PREDICTED MODEL REDUCTION. +min_hftn.cpp: //---- DMAX VIOLATIONS TRUNCATE THE CG STEP WITHOUT COMPARISONS; +min_hftn.cpp: //---- BETTER TO ADJUST THE TRUST REGION SO DMAX STOPS HAPPENING. +min_hftn.cpp: //---- THE STEP IS REJECTED. +min_hftn.cpp: //---- RESTORE THE LAST X_K POSITION. +min_hftn.cpp: //---- UPDATE THE TRUST REGION. +min_hftn.cpp: //---- EXPERIMENTS INDICATE NEGATIVE CURVATURE CAN TAKE A BAD +min_hftn.cpp: //---- STEP A LONG WAY, SO BE MORE AGGRESSIVE IN THIS CASE. +min_hftn.cpp: //---- ALSO, IF NEAR A SOLUTION AND DONE WITH NEWTON STEPS, +min_hftn.cpp: //---- THEN REDUCE TO SOMETHING NEAR THE LAST GOOD NEWTON STEP. +min_hftn.cpp: //---- STOP IF THE TRUST RADIUS IS TOO SMALL TO CONTINUE. +min_hftn.cpp: //---- OUTPUT FOR thermo, dump, restart FILES. +min_hftn.cpp: //---- IF THE LAST STEP WAS REJECTED, THEN REEVALUATE ENERGY AND +min_hftn.cpp: //---- FORCES AT THE OLD POINT SO THE OUTPUT DOES NOT DISPLAY +min_hftn.cpp: //---- THE INCREASED ENERGY OF THE REJECTED STEP. +min_hftn.cpp: //---- RETURN IF NUMBER OF EVALUATIONS EXCEEDED. +min_hftn.cpp: } //-- END for LOOP OVER niter +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp: @param[in] nMaxEvals - total energy/force evaluations allowed +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp: //---- SET p_0 = 0. +min_hftn.cpp: //---- OBTAIN THE ENERGY AND FORCES AT THE INPUT POSITION. +min_hftn.cpp: //---- RETURN IMMEDIATELY IF THE FORCE TOLERANCE IS ALREADY MET. +min_hftn.cpp: //---- THE STEP TYPE INFORMS THE CALLER THAT ENERGY AND FORCES HAVE +min_hftn.cpp: //---- BEEN EVALUATED. +min_hftn.cpp: //---- r_0 = -grad (FIRST SEARCH DIRECTION IS STEEPEST DESCENT) +min_hftn.cpp: //---- d_0 = r_0 +min_hftn.cpp: //---- REMEMBER THAT FORCES = -GRADIENT. +min_hftn.cpp: //---- LIMIT THE NUMBER OF INNER CG ITERATIONS. +min_hftn.cpp: //---- BASE IT ON THE NUMBER OF UNKNOWNS, OR MAXIMUM EVALUATIONS ASSUMING +min_hftn.cpp: //---- FORWARD DIFFERENCES ARE USED. +min_hftn.cpp: //---- NOTE THAT SETTING MAX=1 GIVES STEEPEST DESCENT. +min_hftn.cpp: int nLimit1 = _nNumUnknowns / 5; +min_hftn.cpp: int nLimit2 = (nMaxEvals - neval) / 2; +min_hftn.cpp: //---- FURTHER LIMIT ITERATIONS IF NEAR MACHINE ROUNDOFF. +min_hftn.cpp: //---- THE METHOD CAN WASTE A LOT EVALUATIONS WITH LITTLE PAYOFF PROSPECT. +min_hftn.cpp: nMaxInnerIters = MIN (nMaxInnerIters, _nNumUnknowns / 20); +min_hftn.cpp: //---- MAIN CG LOOP. +min_hftn.cpp: //---- COMPUTE HESSIAN-VECTOR PRODUCT: H(x_k) d_i. +min_hftn.cpp: //---- CALCULATE d_i^T H d_i AND d_i^T d_i. +min_hftn.cpp: //---- HANDLE NEGATIVE CURVATURE. +min_hftn.cpp: //---- PROJECT BOTH DIRECTIONS TO THE TRUST RADIUS AND DECIDE +min_hftn.cpp: //---- WHICH MAKES A BETTER PREDICTED REDUCTION. +min_hftn.cpp: //---- p_i^T H(x_k) d_i AND grad_i^T d_i. +min_hftn.cpp: //---- MOVE TO X_K AND COMPUTE ENERGY AND FORCES. +min_hftn.cpp: //---- MOVE THE POINT. +min_hftn.cpp: //---- COMPUTE THE OPTIMAL STEP LENGTH BASED ON THE QUADRATIC CG MODEL. +min_hftn.cpp: double dAlpha = dRR / dDHD; +min_hftn.cpp: //---- MIGHT WANT TO ENABLE THIS TO DEBUG INTERNAL CG STEPS. +min_hftn.cpp: //fprintf (_fpPrint, " alpha = %11.8f neval=%4d\n", dAlpha, neval); +min_hftn.cpp: //---- p_i+1 = p_i + alpha_i d_i +min_hftn.cpp: //---- (SAVE THE CURRENT p_i IN CASE THE STEP HAS TO BE SHORTENED.) +min_hftn.cpp: //---- COMPUTE VECTOR PRODUCTS p_i+1^T p_i+1 AND p_i^T d_i. +min_hftn.cpp: //---- IF STEP LENGTH IS TOO LARGE, THEN REDUCE IT AND RETURN. +min_hftn.cpp: //---- r_i+1 = r_i - alpha * H d_i +min_hftn.cpp: //---- IF RESIDUAL IS SMALL ENOUGH, THEN RETURN THE CURRENT STEP. +min_hftn.cpp: //---- beta = r_i+1^T r_i+1 / r_i^T r_i +min_hftn.cpp: //---- d_i+1 = r_i+1 + beta d_i +min_hftn.cpp: double dBeta = dRnewDotRnew / dRR; +min_hftn.cpp: //---- CONTINUE THE LOOP. +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp: //---- ASSUME THAT FORCES HAVE BEEN EVALUATED AT DESIRED ATOM POSITIONS. +min_hftn.cpp: //---- REMEMBER THAT FORCES = -GRADIENT. +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp: //---- STEP LENGTH IS NOT TOO LONG. +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp: dAlpha = MIN (dAlpha, dmax / dPInf); +min_hftn.cpp: dAlpha = MIN (dAlpha, extra_max[m] / dPInf); +min_hftn.cpp: //---- IF THE MAXIMUM DISTANCE THAT THE GLOBAL BOX CONSTRAINT WILL +min_hftn.cpp: //---- ALLOW IS SMALLER THAN THE PROPOSED DISTANCE, THEN THE STEP +min_hftn.cpp: //---- IS TOO LONG. PROPOSED DISTANCE IS ESTIMATED BY |P|_INF. +min_hftn.cpp: //---- STEP LENGTH IS NOT TOO LONG. +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp: //---- SOLVE A QUADRATIC EQUATION FOR TAU. +min_hftn.cpp: //---- THE COEFFICIENTS ARE SUCH THAT THERE ARE ALWAYS TWO REAL ROOTS, +min_hftn.cpp: //---- ONE POSITIVE AND ONE NEGATIVE. +min_hftn.cpp: //---- CHECK FOR ERRONEOUS DATA. +min_hftn.cpp: dDiscr = MAX (0.0, dDiscr); //-- SHOULD NEVER BE NEGATIVE +min_hftn.cpp: double dRootPos = (-dPD + dDiscr) / dDD; +min_hftn.cpp: double dRootNeg = (-dPD - dDiscr) / dDD; +min_hftn.cpp: //---- EVALUATE THE CG OBJECTIVE FUNCTION FOR EACH ROOT. +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp: //---- COMPUTE THE MAGNITUDE OF THE DIRECTION VECTOR: |p|_2. +min_hftn.cpp: //---- IF THE STEP IS TOO SMALL, RETURN ZERO FOR THE DERIVATIVE. +min_hftn.cpp: //---- FORWARD DIFFERENCES ARE LESS ACCURATE THAN CENTRAL DIFFERENCES, +min_hftn.cpp: //---- BUT REQUIRE ONLY 2 ENERGY+FORCE EVALUATIONS VERSUS 3 EVALUATIONS. +min_hftn.cpp: //---- STORAGE REQUIREMENTS ARE THE SAME. +min_hftn.cpp: //---- EQUATION IS FROM THE OLD LAMMPS VERSION, SAND98-8201. +min_hftn.cpp: double dEps = 2.0 * sqrt (1000.0 * MACHINE_EPS) / dDirNorm2; +min_hftn.cpp: //---- SAVE A COPY OF x. +min_hftn.cpp: //---- EVALUATE FORCES AT x + eps*p. +min_hftn.cpp: //---- STORE THE FORCE IN DIF2. +min_hftn.cpp: //---- MOVE BACK TO x AND EVALUATE FORCES. +min_hftn.cpp: //---- COMPUTE THE DIFFERENCE VECTOR: [grad(x + eps*p) - grad(x)] / eps. +min_hftn.cpp: //---- REMEMBER THAT FORCES = -GRADIENT. +min_hftn.cpp: _daAVectors[nIxResult][i] = (fvec[i] - _daAVectors[VEC_DIF2][i]) / dEps; +min_hftn.cpp: iAtom[i] = (fextra_atom[m][i] - d2Atom[i]) / dEps; +min_hftn.cpp: = (fextra[i] - _daExtraGlobal[VEC_DIF2][i]) / dEps; +min_hftn.cpp: else { //-- bUseForwardDiffs == false +min_hftn.cpp: //---- EQUATION IS FROM THE OLD LAMMPS VERSION, SAND98-8201. +min_hftn.cpp: double dEps = pow (3000.0 * MACHINE_EPS, 0.33333333) / dDirNorm2; +min_hftn.cpp: //---- SAVE A COPY OF x. +min_hftn.cpp: //---- EVALUATE FORCES AT x + eps*p. +min_hftn.cpp: //---- STORE THE FORCE IN DIF2. +min_hftn.cpp: //---- EVALUATE FORCES AT x - eps*p. +min_hftn.cpp: //---- COMPUTE THE DIFFERENCE VECTOR: +min_hftn.cpp: //---- [grad(x + eps*p) - grad(x - eps*p)] / 2*eps. +min_hftn.cpp: //---- REMEMBER THAT FORCES = -GRADIENT. +min_hftn.cpp: iGlobal[i] = (fextra[i] - d2Global[i]) / (2.0 + dEps); +min_hftn.cpp: (fvec[i] - _daAVectors[VEC_DIF2][i]) / (2.0 * dEps); +min_hftn.cpp: iAtom[i] = (fatom[i] - d2Atom[i]) / (2.0 + dEps); +min_hftn.cpp: //---- EVALUATE FORCES AT x. +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +min_hftn.cpp:/* ---------------------------------------------------------------------- +min_hftn.cpp:------------------------------------------------------------------------- */ +minimize.cpp:/* ---------------------------------------------------------------------- +minimize.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +minimize.cpp: http://lammps.sandia.gov, Sandia National Laboratories +minimize.cpp:------------------------------------------------------------------------- */ +minimize.cpp:/* ---------------------------------------------------------------------- */ +minimize.cpp:/* ---------------------------------------------------------------------- */ +minimize.cpp: // ignore minimize command, if walltime limit was already reached +min_linesearch.cpp:/* ---------------------------------------------------------------------- +min_linesearch.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +min_linesearch.cpp: http://lammps.sandia.gov, Sandia National Laboratories +min_linesearch.cpp:------------------------------------------------------------------------- */ +min_linesearch.cpp:/* ---------------------------------------------------------------------- +min_linesearch.cpp: JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg +min_linesearch.cpp:------------------------------------------------------------------------- */ +min_linesearch.cpp:// ALPHA_MAX = max alpha allowed to avoid long backtracks +min_linesearch.cpp:// ALPHA_REDUCE = reduction ratio, should be in range [0.5,1) +min_linesearch.cpp:// BACKTRACK_SLOPE, should be in range (0,0.5] +min_linesearch.cpp:// QUADRATIC_TOL = tolerance on alpha0, should be in range [0.1,1) +min_linesearch.cpp:// EMACH = machine accuracy limit of energy changes (1.0e-8) +min_linesearch.cpp:// EPS_QUAD = tolerance for quadratic projection +min_linesearch.cpp://#define EMACH 1.0e-8 +min_linesearch.cpp:/* ---------------------------------------------------------------------- */ +min_linesearch.cpp:/* ---------------------------------------------------------------------- */ +min_linesearch.cpp:/* ---------------------------------------------------------------------- */ +min_linesearch.cpp:/* ---------------------------------------------------------------------- */ +min_linesearch.cpp: // memory for x0,g,h for atomic dof +min_linesearch.cpp: // memory for g,h for extra global dof, fix stores x0 +min_linesearch.cpp: // memory for x0,g,h for extra per-atom dof +min_linesearch.cpp:/* ---------------------------------------------------------------------- +min_linesearch.cpp:------------------------------------------------------------------------- */ +min_linesearch.cpp: // atomic dof +min_linesearch.cpp: // extra per-atom dof +min_linesearch.cpp:/* ---------------------------------------------------------------------- +min_linesearch.cpp: update neval counter of eng/force function evaluations +min_linesearch.cpp:------------------------------------------------------------------------- */ +min_linesearch.cpp:/* ---------------------------------------------------------------------- +min_linesearch.cpp:------------------------------------------------------------------------- */ +min_linesearch.cpp: // fdothall = projection of search dir along downhill gradient +min_linesearch.cpp: // if search direction is not downhill, exit with error +min_linesearch.cpp: if (output->thermo->normflag) fdothall /= atom->natoms; +min_linesearch.cpp: // set alpha so no dof is changed by more than max allowed amount +min_linesearch.cpp: // for atom coords, max amount = dmax +min_linesearch.cpp: // for extra per-atom dof, max amount = extra_max[] +min_linesearch.cpp: // for extra global dof, max amount is set by fix +min_linesearch.cpp: // also insure alpha <= ALPHA_MAX +min_linesearch.cpp: // else will have to backtrack from huge value when forces are tiny +min_linesearch.cpp: // if all search dir components are already 0.0, exit with error +min_linesearch.cpp: alpha = MIN(ALPHA_MAX,dmax/hmaxall); +min_linesearch.cpp: alpha = MIN(alpha,extra_max[m]/hmax); +min_linesearch.cpp: // store box and values of all dof at start of linesearch +min_linesearch.cpp: // // important diagnostic: test the gradient against energy +min_linesearch.cpp: // double etmp; +min_linesearch.cpp: // double alphatmp = alpha*1.0e-4; +min_linesearch.cpp: // etmp = alpha_step(alphatmp,1); +min_linesearch.cpp: // printf("alpha = %g dele = %g dele_force = %g err = %g\n", +min_linesearch.cpp: // alphatmp,etmp-eoriginal,-alphatmp*fdothall, +min_linesearch.cpp: // etmp-eoriginal+alphatmp*fdothall); +min_linesearch.cpp: // alpha_step(0.0,1); +min_linesearch.cpp: // backtrack with alpha until energy decrease is sufficient +min_linesearch.cpp: // if energy change is better than ideal, exit with success +min_linesearch.cpp: // reduce alpha +min_linesearch.cpp: // backtracked too much +min_linesearch.cpp: // reset to starting point +min_linesearch.cpp: // if de is positive, exit with error +min_linesearch.cpp: // if de is negative, exit with ETOL +min_linesearch.cpp:/* ---------------------------------------------------------------------- +min_linesearch.cpp: // linemin: quadratic line search (adapted from Dennis and Schnabel) +min_linesearch.cpp: // The objective function is approximated by a quadratic +min_linesearch.cpp: // function in alpha, for sufficiently small alpha. +min_linesearch.cpp: // This idea is the same as that used in the well-known secant +min_linesearch.cpp: // method. However, since the change in the objective function +min_linesearch.cpp: // (difference of two finite numbers) is not known as accurately +min_linesearch.cpp: // as the gradient (which is close to zero), all the expressions +min_linesearch.cpp: // are written in terms of gradients. In this way, we can converge +min_linesearch.cpp: // the LAMMPS forces much closer to zero. +min_linesearch.cpp: // +min_linesearch.cpp: // We know E,Eprev,fh,fhprev. The Taylor series about alpha_prev +min_linesearch.cpp: // truncated at the quadratic term is: +min_linesearch.cpp: // +min_linesearch.cpp: // E = Eprev - del_alpha*fhprev + (1/2)del_alpha^2*Hprev +min_linesearch.cpp: // +min_linesearch.cpp: // and +min_linesearch.cpp: // +min_linesearch.cpp: // fh = fhprev - del_alpha*Hprev +min_linesearch.cpp: // +min_linesearch.cpp: // where del_alpha = alpha-alpha_prev +min_linesearch.cpp: // +min_linesearch.cpp: // We solve these two equations for Hprev and E=Esolve, giving: +min_linesearch.cpp: // +min_linesearch.cpp: // Esolve = Eprev - del_alpha*(f+fprev)/2 +min_linesearch.cpp: // +min_linesearch.cpp: // We define relerr to be: +min_linesearch.cpp: // +min_linesearch.cpp: // relerr = |(Esolve-E)/Eprev| +min_linesearch.cpp: // = |1.0 - (0.5*del_alpha*(f+fprev)+E)/Eprev| +min_linesearch.cpp: // +min_linesearch.cpp: // If this is accurate to within a reasonable tolerance, then +min_linesearch.cpp: // we go ahead and use a secant step to fh = 0: +min_linesearch.cpp: // +min_linesearch.cpp: // alpha0 = alpha - (alpha-alphaprev)*fh/delfh; +min_linesearch.cpp: // +min_linesearch.cpp:------------------------------------------------------------------------- */ +min_linesearch.cpp: // fdothall = projection of search dir along downhill gradient +min_linesearch.cpp: // if search direction is not downhill, exit with error +min_linesearch.cpp: if (output->thermo->normflag) fdothall /= atom->natoms; +min_linesearch.cpp: // set alphamax so no dof is changed by more than max allowed amount +min_linesearch.cpp: // for atom coords, max amount = dmax +min_linesearch.cpp: // for extra per-atom dof, max amount = extra_max[] +min_linesearch.cpp: // for extra global dof, max amount is set by fix +min_linesearch.cpp: // also insure alphamax <= ALPHA_MAX +min_linesearch.cpp: // else will have to backtrack from huge value when forces are tiny +min_linesearch.cpp: // if all search dir components are already 0.0, exit with error +min_linesearch.cpp: alphamax = MIN(ALPHA_MAX,dmax/hmaxall); +min_linesearch.cpp: alphamax = MIN(alphamax,extra_max[m]/hmax); +min_linesearch.cpp: // store box and values of all dof at start of linesearch +min_linesearch.cpp: // backtrack with alpha until energy decrease is sufficient +min_linesearch.cpp: // or until get to small energy change, then perform quadratic projection +min_linesearch.cpp: // // important diagnostic: test the gradient against energy +min_linesearch.cpp: // double etmp; +min_linesearch.cpp: // double alphatmp = alphamax*1.0e-4; +min_linesearch.cpp: // etmp = alpha_step(alphatmp,1); +min_linesearch.cpp: // printf("alpha = %g dele = %g dele_force = %g err = %g\n", +min_linesearch.cpp: // alphatmp,etmp-eoriginal,-alphatmp*fdothall, +min_linesearch.cpp: // etmp-eoriginal+alphatmp*fdothall); +min_linesearch.cpp: // alpha_step(0.0,1); +min_linesearch.cpp: // compute new fh, alpha, delfh +min_linesearch.cpp: ff /= atom->natoms; +min_linesearch.cpp: fh /= atom->natoms; +min_linesearch.cpp: // if fh or delfh is epsilon, reset to starting point, exit with error +min_linesearch.cpp: // Check if ready for quadratic projection, equivalent to secant method +min_linesearch.cpp: // alpha0 = projected alpha +min_linesearch.cpp: relerr = fabs(1.0-(0.5*(alpha-alphaprev)*(fh+fhprev)+ecurrent)/engprev); +min_linesearch.cpp: alpha0 = alpha - (alpha-alphaprev)*fh/delfh; +min_linesearch.cpp: // if backtracking energy change is better than ideal, exit with success +min_linesearch.cpp: // save previous state +min_linesearch.cpp: // reduce alpha +min_linesearch.cpp: // backtracked all the way to 0.0 +min_linesearch.cpp: // reset to starting point, exit with error +min_linesearch.cpp:/* ---------------------------------------------------------------------- +min_linesearch.cpp: // also account for nextra atom & global +min_linesearch.cpp: alpha_max <= dmax/hmaxall +min_linesearch.cpp: // try decreasing the energy to 1/10 of initial +min_linesearch.cpp: alpha_init = 0.1*fabs(eoriginal)/fhCurr; +min_linesearch.cpp: // initial alpha is smaller than alpha_max +min_linesearch.cpp: // we have done enough in the search space +min_linesearch.cpp: // ZERO_ENERGY = 1e-12, is max allowed energy increase +min_linesearch.cpp: // GRAD_TOL = 0.1 +min_linesearch.cpp: if ( (not backtrack) && (fabs(fhCurr/fh0) <= GRAD_TOL) ): +min_linesearch.cpp: // forces sufficiently reduced without energy increase +min_linesearch.cpp: // projected force changed sign but didn't become small enough +min_linesearch.cpp: // forces along search direction changed sign +min_linesearch.cpp: // force didn't change sign but only energy increased, +min_linesearch.cpp: // we overshot a minimum which is very close to a +min_linesearch.cpp: // maximum (or there is an inflection point) +min_linesearch.cpp: // New alpha_del should be much smaller +min_linesearch.cpp: // ALPHA_FACT = 0.1 +min_linesearch.cpp: // Check to see if new 'alpha_del' isn't too small +min_linesearch.cpp: // continue the loop with a new alpha_del +min_linesearch.cpp: ---------------------------------------------------------------------- */ +min_linesearch.cpp: // projection of: force on itself, current force on search direction, +min_linesearch.cpp: // previous force on search direction, initial force on search direction +min_linesearch.cpp: // current energy, previous energy +min_linesearch.cpp: // hardcoded constants +min_linesearch.cpp: // factor by which alpha is reduced when backtracking +min_linesearch.cpp: // maximum amount by which we'll permit energy increase +min_linesearch.cpp: // fraction to which we want to reduce the directional derivative +min_linesearch.cpp: // largest alpha increment which will trigger a failed_linesearch +min_linesearch.cpp: // fdothall = projection of search dir along downhill gradient +min_linesearch.cpp: // if search direction is not downhill, exit with error +min_linesearch.cpp: if (output->thermo->normflag) fdothall /= atom->natoms; +min_linesearch.cpp: // set alpha so no dof is changed by more than max allowed amount +min_linesearch.cpp: // for atom coords, max amount = dmax +min_linesearch.cpp: // for extra per-atom dof, max amount = extra_max[] +min_linesearch.cpp: // for extra global dof, max amount is set by fix +min_linesearch.cpp: // also insure alpha <= ALPHA_MAX else will have +min_linesearch.cpp: // to backtrack from huge value when forces are tiny +min_linesearch.cpp: // if all search dir components are already 0.0, exit with error +min_linesearch.cpp: alpha_max = dmax/hmaxall; +min_linesearch.cpp: alpha_max = MIN(alpha_max,extra_max[m]/hmax); +min_linesearch.cpp: // store box and values of all dof at start of linesearch +min_linesearch.cpp: // initialize important variables before main linesearch loop +min_linesearch.cpp: // stores energy difference due to the current move +min_linesearch.cpp: // choosing the initial alpha that we'll use +min_linesearch.cpp: // rough estimate that'll decrease energy to 1/10 +min_linesearch.cpp: alpha_init = 0.1*fabs(eoriginal)/fdothall; +min_linesearch.cpp: // initialize aplha to 0.0 +min_linesearch.cpp: // compute increment to alpha, ensure that we +min_linesearch.cpp: // don't take the largest allowed alpha +min_linesearch.cpp: // first alpha that will actually apply +min_linesearch.cpp: // main linesearch loop +min_linesearch.cpp: // apply the increment to alpha, but first +min_linesearch.cpp: // check whether we are still in allowed search space +min_linesearch.cpp: // undo the increment +min_linesearch.cpp: // exit linesearch with success: have done +min_linesearch.cpp: // enough in allowed search space +min_linesearch.cpp: // move the system +min_linesearch.cpp: // '1' updates coordinates of atoms which cross PBC +min_linesearch.cpp: // compute the new directional derivative and also f_dot_f +min_linesearch.cpp: // energy change +min_linesearch.cpp: // if the function value increases measurably, +min_linesearch.cpp: // then we have to reduce alpha +min_linesearch.cpp: // check if the directional derivative has sufficiently decreased +min_linesearch.cpp: // NOTE: the fabs is essential here +min_linesearch.cpp: if ((!backtrack) && (fabs(fhCurr/fhoriginal) <= GRAD_TOL)) { +min_linesearch.cpp: // we are done +min_linesearch.cpp: // check if the directional derivative changed sign +min_linesearch.cpp: // but it's not small: we overshot the minima -- BACKTRACK +min_linesearch.cpp: // backtrack by undoing step and choosing a new alpha +min_linesearch.cpp: // move back +min_linesearch.cpp: // choose new alpha +min_linesearch.cpp: // if the force changed sign, linearize force and +min_linesearch.cpp: // solve for new alpha_del +min_linesearch.cpp: alpha_del *= fhPrev/(fhPrev - fhCurr); +min_linesearch.cpp: // force didn't change sign but only energy increased, +min_linesearch.cpp: // we overshot a minimum which is very close to a maxima +min_linesearch.cpp: // (or there is an inflection point) +min_linesearch.cpp: // new alpha_del should be much smaller +min_linesearch.cpp: // since we moved back ... +min_linesearch.cpp: // if new move is too small then we have failed; +min_linesearch.cpp: // exit with 'failed_linesearch' +min_linesearch.cpp: // undo all line minization moves +min_linesearch.cpp: // get a new alpha by linearizing force and start over +min_linesearch.cpp: // avoids problems near an energy inflection point +min_linesearch.cpp: boostFactor = fhCurr/(fhPrev - fhCurr); +min_linesearch.cpp: // don't want to boost too much +min_linesearch.cpp:/* ---------------------------------------------------------------------- */ +min_linesearch.cpp: // reset to starting point +min_linesearch.cpp: // step forward along h +min_linesearch.cpp: // compute and return new energy +min_linesearch.cpp:/* ---------------------------------------------------------------------- */ +min_linesearch.cpp:// compute projection of force on: itself and the search direction +min_linesearch.cpp: // compute new fh, alpha, delfh +min_linesearch.cpp: ff /= atom->natoms; +min_linesearch.cpp: fh /= atom->natoms; +min_quickmin.cpp:/* ---------------------------------------------------------------------- +min_quickmin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +min_quickmin.cpp: http://lammps.sandia.gov, Sandia National Laboratories +min_quickmin.cpp:------------------------------------------------------------------------- */ +min_quickmin.cpp:// EPS_ENERGY = minimum normalization for energy tolerance +min_quickmin.cpp:/* ---------------------------------------------------------------------- */ +min_quickmin.cpp:/* ---------------------------------------------------------------------- */ +min_quickmin.cpp:/* ---------------------------------------------------------------------- */ +min_quickmin.cpp:/* ---------------------------------------------------------------------- +min_quickmin.cpp:------------------------------------------------------------------------- */ +min_quickmin.cpp: // atomic dof +min_quickmin.cpp:/* ---------------------------------------------------------------------- +min_quickmin.cpp:------------------------------------------------------------------------- */ +min_quickmin.cpp: // zero velocity if anti-parallel to force +min_quickmin.cpp: // else project velocity in direction of force +min_quickmin.cpp: // sum vdotf over replicas, if necessary +min_quickmin.cpp: // this communicator would be invalid for multiprocess replicas +min_quickmin.cpp: // sum fdotf over replicas, if necessary +min_quickmin.cpp: // this communicator would be invalid for multiprocess replicas +min_quickmin.cpp: else scale = vdotfall/fdotfall; +min_quickmin.cpp: // limit timestep so no particle moves further than dmax +min_quickmin.cpp: if (dtvone*vmax > dmax) dtvone = dmax/vmax; +min_quickmin.cpp: // min dtv over replicas, if necessary +min_quickmin.cpp: // this communicator would be invalid for multiprocess replicas +min_quickmin.cpp: // Euler integration step +min_quickmin.cpp: dtfm = dtf / rmass[i]; +min_quickmin.cpp: dtfm = dtf / mass[type[i]]; +min_quickmin.cpp: // energy tolerance criterion +min_quickmin.cpp: // only check after DELAYSTEP elapsed since velocties reset to 0 +min_quickmin.cpp: // sync across replicas if running multi-replica minimization +min_quickmin.cpp: // force tolerance criterion +min_quickmin.cpp: // sync across replicas if running multi-replica minimization +min_quickmin.cpp: // output for thermo, dump, restart files +min_sd.cpp:/* ---------------------------------------------------------------------- +min_sd.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +min_sd.cpp: http://lammps.sandia.gov, Sandia National Laboratories +min_sd.cpp:------------------------------------------------------------------------- */ +min_sd.cpp:// EPS_ENERGY = minimum normalization for energy tolerance +min_sd.cpp:/* ---------------------------------------------------------------------- */ +min_sd.cpp:/* ---------------------------------------------------------------------- +min_sd.cpp:------------------------------------------------------------------------- */ +min_sd.cpp: // initialize working vectors +min_sd.cpp: // line minimization along h from current position x +min_sd.cpp: // h = downhill gradient direction +min_sd.cpp: // function evaluation criterion +min_sd.cpp: // energy tolerance criterion +min_sd.cpp: // force tolerance criterion +min_sd.cpp: // set new search direction h to f = -Grad(x) +min_sd.cpp: // output for thermo, dump, restart files +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +modify.cpp: http://lammps.sandia.gov, Sandia National Laboratories +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:#define NEXCEPT 7 // change when add to exceptions in add_fix() +modify.cpp:/* ---------------------------------------------------------------------- */ +modify.cpp: // fill map with fixes listed in style_fix.h +modify.cpp: // fill map with computes listed in style_compute.h +modify.cpp:/* ---------------------------------------------------------------------- */ +modify.cpp: // delete all fixes +modify.cpp: // do it via delete_fix() so callbacks in Atom are also updated correctly +modify.cpp: // delete all computes +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp: // delete storage of restart info since it is not valid after 1st run +modify.cpp: // create lists of fixes to call at each stage of run +modify.cpp: // init each fix +modify.cpp: // not sure if now needs to come before compute init +modify.cpp: // used to b/c temperature computes called fix->dof() in their init, +modify.cpp: // and fix rigid required its own init before its dof() could be called, +modify.cpp: // but computes now do their DOF in setup() +modify.cpp: // set global flag if any fix has its restart_pbc flag set +modify.cpp: // create list of computes that store invocation times +modify.cpp: // init each compute +modify.cpp: // set invoked_scalar,vector,etc to -1 to force new run to re-compute them +modify.cpp: // add initial timestep to all computes that store invocation times +modify.cpp: // since any of them may be invoked by initial thermo +modify.cpp: // do not clear out invocation times stored within a compute, +modify.cpp: // b/c some may be holdovers from previous run, like for ave fixes +modify.cpp: // error if any fix or compute is using a dynamic group when not allowed +modify.cpp: // warn if any particle is time integrated more than once +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp: // compute setup needs to come before fix setup +modify.cpp: // b/c NH fixes need DOF of temperature computes +modify.cpp: // fix group setup() is special case since populates a dynamic group +modify.cpp: // needs to be done before temperature compute setup +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp: called by compute pe/atom +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp: minimizer energy/force evaluation, only for relevant fixes +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp: // cannot define fix before box exists unless style is in exception list +modify.cpp: // don't like this way of checking for exceptions by adding fixes to list, +modify.cpp: // but can't think of better way +modify.cpp: // too late if instantiate fix, then check flag set in fix constructor, +modify.cpp: // since some fixes access domain settings in their constructor +modify.cpp: // MUST change NEXCEPT above when add new fix to this list +modify.cpp: {"GPU","OMP","INTEL","property/atom","cmap","cmap3","rx"}; +modify.cpp: // check group ID +modify.cpp: // if fix ID exists: +modify.cpp: // set newflag = 0 so create new fix in same location in fix list +modify.cpp: // error if new style does not match old style +modify.cpp: // since can't replace it (all when-to-invoke ptrs would be invalid) +modify.cpp: // warn if new group != old group +modify.cpp: // delete old fix, but do not call update_callback(), +modify.cpp: // since will replace this fix and thus other fix locs will not change +modify.cpp: // set ptr to NULL in case new fix scans list of fixes, +modify.cpp: // e.g. scan will occur in add_callback() if called by new fix +modify.cpp: // if fix ID does not exist: +modify.cpp: // set newflag = 1 so create new fix +modify.cpp: // extend fix and fmask lists as necessary +modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix); +modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix2); +modify.cpp: // create the Fix +modify.cpp: // try first with suffix appended +modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix); +modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix2); +modify.cpp: // check if Fix is in restart_global list +modify.cpp: // if yes, pass state info to the Fix so it can reset itself +modify.cpp: // check if Fix is in restart_peratom list +modify.cpp: // if yes, loop over atoms so they can extract info from atom->extra array +modify.cpp: // increment nfix (if new) +modify.cpp: // set fix mask values +modify.cpp: // post_constructor() allows new fix to create other fixes +modify.cpp: // nfix increment comes first so that recursive call to add_fix within +modify.cpp: // post_constructor() will see updated nfix +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp: // lookup Fix ID +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp: // move other Fixes and fmask down in list one slot +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp: // error check +modify.cpp: // extend Compute list if necessary +modify.cpp: // create the Compute +modify.cpp: // try first with suffix appended +modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix); +modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix2); +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp: // lookup Compute ID +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp: // move other Computes down in list one slot +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp: // nfix_restart_global = # of restart entries with global state info +modify.cpp: // allocate space for each entry +modify.cpp: // read each entry and Bcast to all procs +modify.cpp: // each entry has id string, style string, chunk of state data +modify.cpp: // nfix_restart_peratom = # of restart entries with peratom info +modify.cpp: // allocate space for each entry +modify.cpp: // read each entry and Bcast to all procs +modify.cpp: // each entry has id string, style string, maxsize of one atom's data +modify.cpp: // set index = which set of extra data this fix represents +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +modify.cpp:/* ---------------------------------------------------------------------- +modify.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +molecule.cpp: http://lammps.sandia.gov, Sandia National Laboratories +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:#define SINERTIA 0.4 // moment of inertia prefactor for sphere +molecule.cpp:/* ---------------------------------------------------------------------- */ +molecule.cpp: // parse args until reach unknown arg (next file) +molecule.cpp: // last molecule if have scanned all args +molecule.cpp: // initialize all fields to empty +molecule.cpp: // scan file for sizes of all fields and allocate them +molecule.cpp: // read file again to populate all fields +molecule.cpp: // stats +molecule.cpp:/* ---------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: center[0] /= natoms; +molecule.cpp: center[1] /= natoms; +molecule.cpp: center[2] /= natoms; +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: com[0] /= masstotal; +molecule.cpp: com[1] /= masstotal; +molecule.cpp: com[2] /= masstotal; +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: // diagonalize inertia tensor for each body via Jacobi rotations +molecule.cpp: // inertia = 3 eigenvalues = principal moments of inertia +molecule.cpp: // evectors and exzy = 3 evectors = principal axes of rigid body +molecule.cpp: // if any principal moment < scaled EPSILON, set to 0.0 +molecule.cpp: // enforce 3 evectors as a right-handed coordinate system +molecule.cpp: // flip 3rd vector if needed +molecule.cpp: // create quaternion +molecule.cpp: // compute displacements in body frame defined by quat +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: // skip 1st line of file +molecule.cpp: // read header lines +molecule.cpp: // skip blank lines or lines that start with "#" +molecule.cpp: // stop when read an unrecognized line +molecule.cpp: // trim anything from '#' onward +molecule.cpp: // if line is blank, continue +molecule.cpp: // search line for header keywords and set corresponding variable +molecule.cpp: // error checks +molecule.cpp: // count = vector for tallying bonds,angles,etc per atom +molecule.cpp: // grab keyword and skip next line +molecule.cpp: // loop over sections of molecule file +molecule.cpp: // clean up +molecule.cpp: // error check +molecule.cpp: // auto-generate special bonds if needed and not in file +molecule.cpp: // set maxspecial on first pass, so allocate() has a size +molecule.cpp: // body particle must have natom = 1 +molecule.cpp: // set radius by having body class compute its own radius +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp: if flag = 0, just count bonds/atom +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: // bond_per_atom = max of count vector +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp: if flag = 0, just count angles/atom +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: // angle_per_atom = max of count vector +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp: if flag = 0, just count dihedrals/atom +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: // dihedral_per_atom = max of count vector +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp: if flag = 0, just count impropers/atom +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: // improper_per_atom = max of count vector +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: // 1-2 neighbors +molecule.cpp: // 1-3 neighbors with no duplicates +molecule.cpp: // 1-4 neighbors with no duplicates +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp: pflag = 0/1 for integer/double params +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: // check per-atom attributes of molecule +molecule.cpp: // warn if not a match +molecule.cpp: // for all atom styles, check nbondtype,etc +molecule.cpp: // for molecular atom styles, check bond_per_atom,etc + maxspecial +molecule.cpp: // do not check for atom style template, since nothing stored per atom +molecule.cpp: error->all(FLERR,"Molecule topology/atom exceeds system topology/atom"); +molecule.cpp: // warn if molecule topology defined but no special settings +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: // always allocate num_bond,num_angle,etc and special+nspecial +molecule.cpp: // even if not in molecule file, initialize to 0 +molecule.cpp: // this is so methods that use these arrays don't have to check they exist +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp: // read upto non-blank line plus 1 following line +molecule.cpp: // eof is set to 1 if any read hits end-of-file +molecule.cpp: // if eof, set keyword empty and return +molecule.cpp: // bcast keyword line to all procs +molecule.cpp: // copy non-whitespace portion of line into keyword +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* ---------------------------------------------------------------------- +molecule.cpp:------------------------------------------------------------------------- */ +molecule.cpp:/* +molecule.cpp:*/ +nbin.cpp:/* ---------------------------------------------------------------------- +nbin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nbin.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nbin.cpp:------------------------------------------------------------------------- */ +nbin.cpp:/* ---------------------------------------------------------------------- */ +nbin.cpp: // geometry settings +nbin.cpp:/* ---------------------------------------------------------------------- */ +nbin.cpp:/* ---------------------------------------------------------------------- */ +nbin.cpp:/* ---------------------------------------------------------------------- +nbin.cpp:------------------------------------------------------------------------- */ +nbin.cpp: // overwrite Neighbor cutoff with custom value set by requestor +nbin.cpp: // only works for style = BIN (checked by Neighbor class) +nbin.cpp:/* ---------------------------------------------------------------------- +nbin.cpp:------------------------------------------------------------------------- */ +nbin.cpp: // binhead = per-bin vector, mbins in length +nbin.cpp: // add 1 bin for USER-INTEL package +nbin.cpp: // bins = per-atom vector +nbin.cpp:/* ---------------------------------------------------------------------- +nbin.cpp: take special care to insure ghosts are in correct bins even w/ roundoff +nbin.cpp:------------------------------------------------------------------------- */ +nbin.cpp:/* ---------------------------------------------------------------------- */ +nbin_standard.cpp:/* ---------------------------------------------------------------------- +nbin_standard.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nbin_standard.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nbin_standard.cpp:------------------------------------------------------------------------- */ +nbin_standard.cpp:enum{NSQ,BIN,MULTI}; // also in Neighbor +nbin_standard.cpp:/* ---------------------------------------------------------------------- */ +nbin_standard.cpp:/* ---------------------------------------------------------------------- +nbin_standard.cpp: binsize = 1/2 of cutoff is roughly optimal +nbin_standard.cpp:------------------------------------------------------------------------- */ +nbin_standard.cpp: // bbox = size of bbox of entire domain +nbin_standard.cpp: // bsubbox lo/hi = bounding box of my subdomain extended by comm->cutghost +nbin_standard.cpp: // for triclinic: +nbin_standard.cpp: // bbox bounds all 8 corners of tilted box +nbin_standard.cpp: // subdomain is in lamda coords +nbin_standard.cpp: // include dimension-dependent extension via comm->cutghost +nbin_standard.cpp: // domain->bbox() converts lamda extent to box coords and computes bbox +nbin_standard.cpp: // optimal bin size is roughly 1/2 the cutoff +nbin_standard.cpp: // for BIN style, binsize = 1/2 of max neighbor cutoff +nbin_standard.cpp: // for MULTI style, binsize = 1/2 of min neighbor cutoff +nbin_standard.cpp: // special case of all cutoffs = 0.0, binsize = box size +nbin_standard.cpp: double binsizeinv = 1.0/binsize_optimal; +nbin_standard.cpp: // test for too many global bins in any dimension due to huge global domain +nbin_standard.cpp: // create actual bins +nbin_standard.cpp: // always have one bin even if cutoff > bbox +nbin_standard.cpp: // for 2d, nbinz = 1 +nbin_standard.cpp: // compute actual bin size for nbins to fit into box exactly +nbin_standard.cpp: // error if actual bin size << cutoff, since will create a zillion bins +nbin_standard.cpp: // this happens when nbin = 1 and box size << cutoff +nbin_standard.cpp: // typically due to non-periodic, flat system in a particular dim +nbin_standard.cpp: // in that extreme case, should use NSQ not BIN neighbor style +nbin_standard.cpp: binsizex = bbox[0]/nbinx; +nbin_standard.cpp: binsizey = bbox[1]/nbiny; +nbin_standard.cpp: binsizez = bbox[2]/nbinz; +nbin_standard.cpp: bininvx = 1.0 / binsizex; +nbin_standard.cpp: bininvy = 1.0 / binsizey; +nbin_standard.cpp: bininvz = 1.0 / binsizez; +nbin_standard.cpp: // mbinlo/hi = lowest and highest global bins my ghost atoms could be in +nbin_standard.cpp: // coord = lowest and highest values of coords for my ghost atoms +nbin_standard.cpp: // static_cast(-1.5) = -1, so subract additional -1 +nbin_standard.cpp: // add in SMALL for round-off safety +nbin_standard.cpp: // extend bins by 1 to insure stencil extent is included +nbin_standard.cpp: // for 2d, only 1 bin in z +nbin_standard.cpp:/* ---------------------------------------------------------------------- +nbin_standard.cpp:------------------------------------------------------------------------- */ +nbin_standard.cpp: // bin in reverse order so linked list will be in forward order +nbin_standard.cpp: // also puts ghost atoms at end of list, which is necessary +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +neighbor.cpp: http://lammps.sandia.gov, Sandia National Laboratories +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:enum{NSQ,BIN,MULTI}; // also in NBin, NeighList, NStencil +neighbor.cpp://#define NEIGH_LIST_DEBUG 1 +neighbor.cpp:/* ---------------------------------------------------------------------- */ +neighbor.cpp: // pairwise neighbor lists and associated data structs +neighbor.cpp: // topology lists +neighbor.cpp: // coords at last neighboring +neighbor.cpp: // pair exclusion list info +neighbor.cpp: // Kokkos setting +neighbor.cpp:/* ---------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- */ +neighbor.cpp: // error check +neighbor.cpp: // ------------------------------------------------------------------ +neighbor.cpp: // settings +neighbor.cpp: // bbox lo/hi ptrs = bounding box of entire domain, stored by Domain +neighbor.cpp: // set neighbor cutoffs (force cutoff + skin) +neighbor.cpp: // trigger determines when atoms migrate and neighbor lists are rebuilt +neighbor.cpp: // needs to be non-zero for migration distance check +neighbor.cpp: // even if pair = NULL and no neighbor lists are used +neighbor.cpp: // cutneigh = force cutoff + skin if cutforce > 0, else cutneigh = 0 +neighbor.cpp: // cutneighghost = pair cutghost if it requests it, else same as cutneigh +neighbor.cpp: // rRESPA cutoffs +neighbor.cpp: // fixchecklist = other classes that can induce reneighboring in decide() +neighbor.cpp: // set special_flag for 1-2, 1-3, 1-4 neighbors +neighbor.cpp: // flag[0] is not used, flag[1] = 1-2, flag[2] = 1-3, flag[3] = 1-4 +neighbor.cpp: // flag = 0 if both LJ/Coulomb special values are 0.0 +neighbor.cpp: // flag = 1 if both LJ/Coulomb special values are 1.0 +neighbor.cpp: // flag = 2 otherwise or if KSpace solver is enabled +neighbor.cpp: // pairwise portion of KSpace solver uses all 1-2,1-3,1-4 neighbors +neighbor.cpp: // or selected Coulomb-approixmation pair styles require it +neighbor.cpp: if (force->kspace || force->pair_match("coul/wolf",0) || +neighbor.cpp: force->pair_match("coul/dsf",0) || force->pair_match("thole",0)) +neighbor.cpp: // maxwt = max multiplicative factor on atom indices stored in neigh list +neighbor.cpp: // ------------------------------------------------------------------ +neighbor.cpp: // xhold array +neighbor.cpp: // free if not needed for this run +neighbor.cpp: // first time allocation +neighbor.cpp: // ------------------------------------------------------------------ +neighbor.cpp: // exclusion lists +neighbor.cpp: // depend on type, group, molecule settings from neigh_modify +neighbor.cpp: // warn if exclusions used with KSpace solver +neighbor.cpp: // ------------------------------------------------------------------ +neighbor.cpp: // create pairwise lists +neighbor.cpp: // one-time call to init_styles() to scan style files and setup +neighbor.cpp: // init_pair() creates auxiliary classes: NBin, NStencil, NPair +neighbor.cpp: // invoke copy_neighbor_info() in Bin,Stencil,Pair classes +neighbor.cpp: // copied once per run in case any cutoff, exclusion, special info changed +neighbor.cpp: // can now delete requests so next run can make new ones +neighbor.cpp: // print_pairwise_info() made use of requests +neighbor.cpp: // set of NeighLists now stores all needed info +neighbor.cpp: // ------------------------------------------------------------------ +neighbor.cpp: // create topology lists +neighbor.cpp: // instantiated topo styles can change from run to run +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp: cannot do this in constructor, b/c too early to instantiate classes +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // extract info from NBin classes listed in style_nbin.h +neighbor.cpp: // extract info from NStencil classes listed in style_nstencil.h +neighbor.cpp: // extract info from NPair classes listed in style_npair.h +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // test if pairwise lists need to be re-created +neighbor.cpp: // no need to re-create if: +neighbor.cpp: // neigh style, triclinic, pgsize, oneatom have not changed +neighbor.cpp: // current requests = old requests +neighbor.cpp: // so just return: +neighbor.cpp: // delete requests so next run can make new ones +neighbor.cpp: // current set of NeighLists already stores all needed info +neighbor.cpp: // requests are compared via identical() before: +neighbor.cpp: // any requests are morphed using logic below +neighbor.cpp: // any requests are added below, e.g. as parents of pair hybrid skip lists +neighbor.cpp: // copy them via requests_new2old() BEFORE any changes made to requests +neighbor.cpp: // necessary b/c morphs can change requestor settings (see comment below) +neighbor.cpp: // delete old lists since creating new ones +neighbor.cpp: // morph requests in various ways +neighbor.cpp: // purpose is to avoid duplicate or inefficient builds +neighbor.cpp: // may add new requests if a needed request to derive from does not exist +neighbor.cpp: // methods: +neighbor.cpp: // (1) other = point history and rRESPA lists at their partner lists +neighbor.cpp: // (2) skip = create any new non-skip lists needed by pair hybrid skip lists +neighbor.cpp: // (3) granular = adjust parent and skip lists for granular onesided usage +neighbor.cpp: // (4) h/f = pair up any matching half/full lists +neighbor.cpp: // (5) copy = convert as many lists as possible to copy lists +neighbor.cpp: // order of morph methods matters: +neighbor.cpp: // (1) before (2), b/c (2) needs to know history partner pairings +neighbor.cpp: // (2) after (1), b/c (2) may also need to create new history lists +neighbor.cpp: // (3) after (2), b/c it adjusts lists created by (2) +neighbor.cpp: // (4) after (2) and (3), +neighbor.cpp: // b/c (2) may create new full lists, (3) may change them +neighbor.cpp: // (5) last, after all lists are finalized, so all possible copies found +neighbor.cpp: morph_granular(); // this method can change flags set by requestor +neighbor.cpp: // create new lists, one per request including added requests +neighbor.cpp: // wait to allocate initial pages until copy lists are detected +neighbor.cpp: // NOTE: can I allocate now, instead of down below? +neighbor.cpp: // allocate new lists +neighbor.cpp: // pass list ptr back to requestor (except for Command class) +neighbor.cpp: // only for original requests, not ones added by Neighbor class +neighbor.cpp: // invoke post_constructor() for all lists +neighbor.cpp: // copies info from requests to lists, sets ptrs to related lists +neighbor.cpp: // assign Bin,Stencil,Pair style to each list +neighbor.cpp: // instantiate unique Bin,Stencil classes in neigh_bin & neigh_stencil vecs +neighbor.cpp: // unique = only one of its style, or request unique flag set (custom cutoff) +neighbor.cpp: // instantiate one Pair class per list in neigh_pair vec +neighbor.cpp: // allocate initial pages for each list, except if copy flag set +neighbor.cpp: // allocate dnum vector of zeroes if set +neighbor.cpp: // first-time allocation of per-atom data for lists that are built and store +neighbor.cpp: // lists that are not built: granhistory, respa inner/middle (no neigh_pair) +neighbor.cpp: // lists that do not store: copy +neighbor.cpp: // use atom->nmax for both grow() args +neighbor.cpp: // i.e. grow first time to expanded size to avoid future reallocs +neighbor.cpp: // also Kokkos list initialization +neighbor.cpp: // plist = indices of perpetual NPair classes +neighbor.cpp: // perpetual = non-occasional, re-built at every reneighboring +neighbor.cpp: // slist = indices of perpetual NStencil classes +neighbor.cpp: // perpetual = used by any perpetual NPair class +neighbor.cpp: // reorder plist vector if necessary +neighbor.cpp: // relevant for lists that are derived from a parent list: +neighbor.cpp: // half-full,copy,skip +neighbor.cpp: // the child index must appear in plist after the parent index +neighbor.cpp: // swap two indices within plist when dependency is mis-ordered +neighbor.cpp: // start double loop check again whenever a swap is made +neighbor.cpp: // done when entire double loop test results in no swaps +neighbor.cpp: int tmp = plist[i]; // swap I,J indices +neighbor.cpp: // debug output +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // if history, point this list and partner list at each other +neighbor.cpp: // if respaouter, point all associated rRESPA lists at each other +neighbor.cpp: // if cut flag set by requestor, set unique flag +neighbor.cpp: // this forces Pair,Stencil,Bin styles to be instantiated separately +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // only processing skip lists +neighbor.cpp: // these lists are created other ways, no need for skipping +neighbor.cpp: // halffull list and its full parent may both skip, +neighbor.cpp: // but are checked to insure matching skip info +neighbor.cpp: // check all other lists +neighbor.cpp: // can only skip from a perpetual non-skip list +neighbor.cpp: // both lists must be half, or both full +neighbor.cpp: // both lists must be newton on, or both newton off +neighbor.cpp: // IJ newton = 1 for newton on, 2 for newton off +neighbor.cpp: // these flags must be same, +neighbor.cpp: // else 2 lists do not store same pairs +neighbor.cpp: // or their data structures are different +neighbor.cpp: // this includes custom cutoff set by requestor +neighbor.cpp: // no need to check respaouter b/c it stores same pairs +neighbor.cpp: // no need to check dnum b/c only set for history +neighbor.cpp: // NOTE: need check for 2 Kokkos flags? +neighbor.cpp: // 2 lists are a match +neighbor.cpp: // if matching list exists, point to it +neighbor.cpp: // else create a new identical list except non-skip +neighbor.cpp: // for new list, set neigh = 1, skip = 0, no skip vec/array, +neighbor.cpp: // copy unique flag (since copy_request() will not do it) +neighbor.cpp: // note: parents of skip lists do not have associated history list +neighbor.cpp: // b/c child skip lists store their own history info +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp: adjust newton/oneside parent settings if children require onesided skipping +neighbor.cpp: this is needed because line/gran and tri/gran pair styles +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // only examine NeighRequests added by morph_skip() +neighbor.cpp: // only those with size attribute for granular systems +neighbor.cpp: // check children of this list +neighbor.cpp: // only consider JRQ pair, size lists that skip from Irq list +neighbor.cpp: // onesided = -1 if no children +neighbor.cpp: // onesided = 0/1 = child granonesided value if same for all children +neighbor.cpp: // onesided = 2 if children have different granonesided values +neighbor.cpp: // if onesided = 2, parent has children with both granonesided = 0/1 +neighbor.cpp: // force parent newton off (newton = 2) to enable onesided skip by child +neighbor.cpp: // set parent granonesided = 0, so it stores all neighs in usual manner +neighbor.cpp: // set off2on = 1 for all children, since they expect newton on lists +neighbor.cpp: // this is b/c granonesided only set by line/gran and tri/gran which +neighbor.cpp: // both require system newton on +neighbor.cpp: // only consider JRQ pair, size lists that skip from Irq list +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // only processing half lists +neighbor.cpp: // Kokkos doesn't yet support half from full +neighbor.cpp: // these lists are created other ways, no need for halffull +neighbor.cpp: // do want to process skip lists +neighbor.cpp: // check all other lists +neighbor.cpp: // can only derive from a perpetual full list +neighbor.cpp: // newton setting of derived list does not matter +neighbor.cpp: // these flags must be same, +neighbor.cpp: // else 2 lists do not store same pairs +neighbor.cpp: // or their data structures are different +neighbor.cpp: // this includes custom cutoff set by requestor +neighbor.cpp: // no need to check respaouter b/c it stores same pairs +neighbor.cpp: // no need to check dnum b/c only set for history +neighbor.cpp: // skip flag must be same +neighbor.cpp: // if both are skip lists, skip info must match +neighbor.cpp: // 2 lists are a match +neighbor.cpp: // if matching list exists, point to it +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // this list is already a copy list due to another morph method +neighbor.cpp: // these lists are created other ways, no need to copy +neighbor.cpp: // skip lists are eligible to become a copy list +neighbor.cpp: // check all other lists +neighbor.cpp: // other list is already copied from this one +neighbor.cpp: // other list (jrq) to copy from must be perpetual +neighbor.cpp: // list that becomes a copy list (irq) can be perpetual or occasional +neighbor.cpp: // if both lists are perpetual, require j < i +neighbor.cpp: // to prevent circular dependence with 3 or more copies of a list +neighbor.cpp: // both lists must be half, or both full +neighbor.cpp: // both lists must be newton on, or both newton off +neighbor.cpp: // IJ newton = 1 for newton on, 2 for newton off +neighbor.cpp: // ok for non-ghost list to copy from ghost list, but not vice versa +neighbor.cpp: // these flags must be same, +neighbor.cpp: // else 2 lists do not store same pairs +neighbor.cpp: // or their data structures are different +neighbor.cpp: // this includes custom cutoff set by requestor +neighbor.cpp: // no need to check respaouter b/c it stores same pairs +neighbor.cpp: // no need to check omp b/c it stores same pairs +neighbor.cpp: // no need to check dnum b/c only set for history +neighbor.cpp: // NOTE: need check for 2 Kokkos flags? +neighbor.cpp: // skip flag must be same +neighbor.cpp: // if both are skip lists, skip info must match +neighbor.cpp: // 2 lists are a match +neighbor.cpp: // turn list I into a copy of list J +neighbor.cpp: // do not copy a list from another copy list, but from its parent list +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // set flags that determine which topology neighbor classes to use +neighbor.cpp: // these settings could change from run to run, depending on fixes defined +neighbor.cpp: // bonds,etc can only be broken for atom->molecular = 1, not 2 +neighbor.cpp: // SHAKE sets bonds and angles negative +neighbor.cpp: // gcmc sets all bonds, angles, etc negative +neighbor.cpp: // bond_quartic sets bonds to 0 +neighbor.cpp: // delete_bonds sets all interactions negative +neighbor.cpp: // sync on/off settings across all procs +neighbor.cpp: // instantiate NTopo classes +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: fprintf(out," max neighbors/atom: %d, page size: %d\n", +neighbor.cpp: ceil(bbox[0]/binsize), ceil(bbox[1]/binsize), +neighbor.cpp: ceil(bbox[2]/binsize)); +neighbor.cpp: "perpetual/occasional/extra = %d %d %d\n", +neighbor.cpp: // order these to get single output of most relevant +neighbor.cpp: fprintf(out,", half/full from (%d)",rq->halffulllist+1); +neighbor.cpp: // list of neigh list attributes +neighbor.cpp: /* +neighbor.cpp: */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // no binning needed +neighbor.cpp: // use request settings to match exactly one NBin class mask +neighbor.cpp: // checks are bitwise using NeighConst bit masks +neighbor.cpp: // require match of these request flags and mask bits +neighbor.cpp: // (!A != !B) is effectively a logical xor +neighbor.cpp: // error return if matched none +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // no stencil creation needed +neighbor.cpp: // convert newton request to newtflag = on or off +neighbor.cpp: //printf("STENCIL RQ FLAGS: hff %d %d n %d g %d s %d newtflag %d\n", +neighbor.cpp: // rq->half,rq->full,rq->newton,rq->ghost,rq->ssa, +neighbor.cpp: // newtflag); +neighbor.cpp: // use request and system settings to match exactly one NStencil class mask +neighbor.cpp: // checks are bitwise using NeighConst bit masks +neighbor.cpp: //printf("III %d: half %d full %d newton %d newtoff %d ghost %d ssa %d\n", +neighbor.cpp: // i,mask & NS_HALF,mask & NS_FULL,mask & NS_NEWTON, +neighbor.cpp: // mask & NS_NEWTOFF,mask & NS_GHOST,mask & NS_SSA); +neighbor.cpp: // exactly one of half or full is set and must match +neighbor.cpp: // newtflag is on or off and must match +neighbor.cpp: // require match of these request flags and mask bits +neighbor.cpp: // (!A != !B) is effectively a logical xor +neighbor.cpp: // neighbor style is BIN or MULTI and must match +neighbor.cpp: // dimension is 2 or 3 and must match +neighbor.cpp: // domain triclinic flag is on or off and must match +neighbor.cpp: // error return if matched none +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // no neighbor list build performed +neighbor.cpp: // error check for includegroup with ghost neighbor request +neighbor.cpp: // convert newton request to newtflag = on or off +neighbor.cpp: //printf("PAIR RQ FLAGS: hf %d %d n %d g %d sz %d gos %d r %d b %d o %d i %d " +neighbor.cpp: // "kk %d %d ss %d dn %d sk %d cp %d hf %d oo %d\n", +neighbor.cpp: // rq->half,rq->full,rq->newton,rq->ghost,rq->size, +neighbor.cpp: // rq->granonesided,rq->respaouter,rq->bond,rq->omp,rq->intel, +neighbor.cpp: // rq->kokkos_host,rq->kokkos_device,rq->ssa,rq->dnum, +neighbor.cpp: // rq->skip,rq->copy,rq->halffull,rq->off2on); +neighbor.cpp: // use request and system settings to match exactly one NPair class mask +neighbor.cpp: // checks are bitwise using NeighConst bit masks +neighbor.cpp: //printf(" PAIR NAMES i %d %d name %s mask %d\n",i,nrequest, +neighbor.cpp: // pairnames[i],pairmasks[i]); +neighbor.cpp: // if copy request, no further checks needed, just return or continue +neighbor.cpp: // Kokkos device/host flags must also match in order to copy +neighbor.cpp: // exactly one of half or full is set and must match +neighbor.cpp: // newtflag is on or off and must match +neighbor.cpp: // if molecular on, do not match ATOMONLY (b/c a MOLONLY Npair exists) +neighbor.cpp: // if molecular off, do not match MOLONLY (b/c an ATOMONLY Npair exists) +neighbor.cpp: // require match of these request flags and mask bits +neighbor.cpp: // (!A != !B) is effectively a logical xor +neighbor.cpp: // neighbor style is one of NSQ,BIN,MULTI and must match +neighbor.cpp: // domain triclinic flag is on or off and must match +neighbor.cpp: // error return if matched none +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp: called before run and every reneighbor if box size/shape changes +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // invoke setup_bins() for all NBin +neighbor.cpp: // actual binning is performed in build() +neighbor.cpp: // invoke create_setup() and create() for all perpetual NStencil +neighbor.cpp: // same ops performed for occasional lists in build_one() +neighbor.cpp:/* ---------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp: new trigger = 1/2 of reduced skin distance +neighbor.cpp: for orthogonal box, only need 2 lo/hi corners +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // check that using special bond flags will not overflow neigh lists +neighbor.cpp: // store current atom positions and box size if needed +neighbor.cpp: // bin atoms for all NBin instances +neighbor.cpp: // not just NBin associated with perpetual lists +neighbor.cpp: // b/c cannot wait to bin occasional lists in build_one() call +neighbor.cpp: // if bin then, atoms may have moved outside of proc domain & bin extent, +neighbor.cpp: // leading to errors or even a crash +neighbor.cpp: // build pairwise lists for all perpetual NPair/NeighList +neighbor.cpp: // grow() with nlocal/nall args so that only realloc if have to +neighbor.cpp: // build topology lists for bonds/angles/etc +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp: copy their list info back to Neighbor for access by bond/angle/etc classes +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: // check if list structure is initialized +neighbor.cpp: // build_one() should never be invoked on a perpetual list +neighbor.cpp: // no need to build if already built since last re-neighbor +neighbor.cpp: // preflag is set by fix bond/create and fix bond/swap +neighbor.cpp: // b/c they invoke build_one() on same step neigh list is re-built, +neighbor.cpp: // but before re-build, so need to use ">" instead of ">=" +neighbor.cpp: // if this is copy list and parent is occasional list, +neighbor.cpp: // or this is halffull and parent is occasional list, +neighbor.cpp: // insure parent is current +neighbor.cpp: // create stencil if hasn't been created since last setup_bins() call +neighbor.cpp: // build the list +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp: } else if (strcmp(arg[iarg+1],"molecule/inter") == 0 || +neighbor.cpp: strcmp(arg[iarg+1],"molecule/intra") == 0) { +neighbor.cpp: if (strcmp(arg[iarg+1],"molecule/intra") == 0) +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neighbor.cpp:/* ---------------------------------------------------------------------- +neighbor.cpp:------------------------------------------------------------------------- */ +neigh_list.cpp:/* ---------------------------------------------------------------------- +neigh_list.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +neigh_list.cpp: http://lammps.sandia.gov, Sandia National Laboratories +neigh_list.cpp:------------------------------------------------------------------------- */ +neigh_list.cpp:enum{NSQ,BIN,MULTI}; // also in Neighbor +neigh_list.cpp:/* ---------------------------------------------------------------------- */ +neigh_list.cpp: // initializations +neigh_list.cpp: // defaults, but may be reset by post_constructor() +neigh_list.cpp: // ptrs +neigh_list.cpp: // Kokkos package +neigh_list.cpp: // USER-DPD package +neigh_list.cpp:/* ---------------------------------------------------------------------- */ +neigh_list.cpp:/* ---------------------------------------------------------------------- +neigh_list.cpp: cannot do this in constructor b/c not all NeighLists are allocated yet +neigh_list.cpp: respaouter -> set listinner/listmiddle for other rRESPA lists +neigh_list.cpp:------------------------------------------------------------------------- */ +neigh_list.cpp: // copy request settings used by list itself +neigh_list.cpp:/* ---------------------------------------------------------------------- */ +neigh_list.cpp:/* ---------------------------------------------------------------------- +neigh_list.cpp: grow per-atom data to allow for nlocal/nall atoms +neigh_list.cpp:------------------------------------------------------------------------- */ +neigh_list.cpp: // trigger grow() in children before possible return +neigh_list.cpp: // skip if data structs are already big enough +neigh_list.cpp:/* ---------------------------------------------------------------------- +neigh_list.cpp:------------------------------------------------------------------------- */ +neigh_list.cpp: printf("Neighbor list/request %d:\n",index); +neigh_list.cpp: printf(" %d = half/full\n",rq->halffull); +neigh_list.cpp: printf(" %d = history/partner\n",rq->history_partner); +neigh_list.cpp:/* ---------------------------------------------------------------------- +neigh_list.cpp:------------------------------------------------------------------------- */ +neigh_request.cpp:/* ---------------------------------------------------------------------- +neigh_request.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +neigh_request.cpp: http://lammps.sandia.gov, Sandia National Laboratories +neigh_request.cpp:------------------------------------------------------------------------- */ +neigh_request.cpp:/* ---------------------------------------------------------------------- */ +neigh_request.cpp: // default ID = 0 +neigh_request.cpp: // class user of list: default is pair request +neigh_request.cpp: // only one is set to 1 +neigh_request.cpp: // kind of list: default is half neighbor list +neigh_request.cpp: // only one is set to 1 +neigh_request.cpp: // attribute flags, mutiple can be set to 1 +neigh_request.cpp: // default is every reneighboring, not occasional +neigh_request.cpp: // default is use newton_pair setting in force +neigh_request.cpp: // default is no neighbors of ghosts +neigh_request.cpp: // default is use cutoffs, not size of particles +neigh_request.cpp: // default is no additional neighbor history info +neigh_request.cpp: // default is no one-sided sphere/surface interactions (when size = 1) +neigh_request.cpp: // default is neighbors of atoms, not bonds +neigh_request.cpp: // default is no multilevel rRESPA neighbors +neigh_request.cpp: // default is no OpenMP multi-threaded neighbor list build +neigh_request.cpp: // default is no Intel-specific neighbor list build +neigh_request.cpp: // default is no Kokkos neighbor list build +neigh_request.cpp: // default is no Shardlow Splitting Algorithm (SSA) neighbor list build +neigh_request.cpp: // default is no storage of auxiliary floating point values +neigh_request.cpp: // skip info, default is no skipping +neigh_request.cpp: // only set when command = 1; +neigh_request.cpp: // info set by Neighbor class when morphing original requests +neigh_request.cpp: // internal settings +neigh_request.cpp:/* ---------------------------------------------------------------------- */ +neigh_request.cpp:/* ---------------------------------------------------------------------- +neigh_request.cpp:------------------------------------------------------------------------- */ +neigh_request.cpp: // check for match of requestor_instance and instance counter +neigh_request.cpp: // prevents an old fix from being unfix/refix in same memory location +neigh_request.cpp: // stored in requestor, and thus appearing old, when really new +neigh_request.cpp: // only needed for classes with persistent neigh lists: Pair, Fix, Compute +neigh_request.cpp: // only compare settings made by requestors +neigh_request.cpp: // not settings made later by Neighbor class +neigh_request.cpp:/* ---------------------------------------------------------------------- +neigh_request.cpp:------------------------------------------------------------------------- */ +neigh_request.cpp:/* ---------------------------------------------------------------------- +neigh_request.cpp: skipflag = 1 to copy skip vector/array +neigh_request.cpp:------------------------------------------------------------------------- */ +npair_copy.cpp:/* ---------------------------------------------------------------------- +npair_copy.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_copy.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_copy.cpp:------------------------------------------------------------------------- */ +npair_copy.cpp:/* ---------------------------------------------------------------------- */ +npair_copy.cpp:/* ---------------------------------------------------------------------- +npair_copy.cpp:------------------------------------------------------------------------- */ +npair.cpp:/* ---------------------------------------------------------------------- +npair.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair.cpp:------------------------------------------------------------------------- */ +npair.cpp:/* ---------------------------------------------------------------------- */ +npair.cpp:/* ---------------------------------------------------------------------- */ +npair.cpp:/* ---------------------------------------------------------------------- */ +npair.cpp:/* ---------------------------------------------------------------------- +npair.cpp:------------------------------------------------------------------------- */ +npair.cpp: // general params +npair.cpp: // exclusion info +npair.cpp: // special info +npair.cpp: // overwrite per-type Neighbor cutoffs with custom value set by requestor +npair.cpp: // only works for style = BIN (checked by Neighbor class) +npair.cpp:/* ---------------------------------------------------------------------- +npair.cpp:------------------------------------------------------------------------- */ +npair.cpp:/* ---------------------------------------------------------------------- +npair.cpp:------------------------------------------------------------------------- */ +npair.cpp:/* ---------------------------------------------------------------------- +npair.cpp:------------------------------------------------------------------------- */ +npair.cpp: // set here, since build_setup() always called before build() +npair.cpp:/* ---------------------------------------------------------------------- +npair.cpp:------------------------------------------------------------------------- */ +npair.cpp: // intra-chain: exclude i-j pair if in same molecule +npair.cpp: // inter-chain: exclude i-j pair if in different molecules +npair.cpp:/* ---------------------------------------------------------------------- +npair.cpp: take special care to insure ghosts are in correct bins even w/ roundoff +npair.cpp:------------------------------------------------------------------------- */ +npair.cpp:/* ---------------------------------------------------------------------- +npair.cpp:------------------------------------------------------------------------- */ +npair_full_bin_atomonly.cpp:/* ---------------------------------------------------------------------- +npair_full_bin_atomonly.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_full_bin_atomonly.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_full_bin_atomonly.cpp:------------------------------------------------------------------------- */ +npair_full_bin_atomonly.cpp:/* ---------------------------------------------------------------------- */ +npair_full_bin_atomonly.cpp:/* ---------------------------------------------------------------------- +npair_full_bin_atomonly.cpp:------------------------------------------------------------------------- */ +npair_full_bin_atomonly.cpp: // loop over all atoms in surrounding bins in stencil including self +npair_full_bin_atomonly.cpp: // skip i = j +npair_full_bin.cpp:/* ---------------------------------------------------------------------- +npair_full_bin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_full_bin.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_full_bin.cpp:------------------------------------------------------------------------- */ +npair_full_bin.cpp:/* ---------------------------------------------------------------------- */ +npair_full_bin.cpp:/* ---------------------------------------------------------------------- +npair_full_bin.cpp:------------------------------------------------------------------------- */ +npair_full_bin.cpp: // loop over all atoms in surrounding bins in stencil including self +npair_full_bin.cpp: // skip i = j +npair_full_bin_ghost.cpp:/* ---------------------------------------------------------------------- +npair_full_bin_ghost.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_full_bin_ghost.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_full_bin_ghost.cpp:------------------------------------------------------------------------- */ +npair_full_bin_ghost.cpp:/* ---------------------------------------------------------------------- */ +npair_full_bin_ghost.cpp:/* ---------------------------------------------------------------------- +npair_full_bin_ghost.cpp:------------------------------------------------------------------------- */ +npair_full_bin_ghost.cpp: // loop over owned & ghost atoms, storing neighbors +npair_full_bin_ghost.cpp: // loop over all atoms in surrounding bins in stencil including self +npair_full_bin_ghost.cpp: // when i is a ghost atom, must check if stencil bin is out of bounds +npair_full_bin_ghost.cpp: // skip i = j +npair_full_bin_ghost.cpp: // no molecular test when i = ghost atom +npair_full_multi.cpp:/* ---------------------------------------------------------------------- +npair_full_multi.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_full_multi.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_full_multi.cpp:------------------------------------------------------------------------- */ +npair_full_multi.cpp:/* ---------------------------------------------------------------------- */ +npair_full_multi.cpp:/* ---------------------------------------------------------------------- +npair_full_multi.cpp:------------------------------------------------------------------------- */ +npair_full_multi.cpp: // loop over all atoms in other bins in stencil, including self +npair_full_multi.cpp: // skip if i,j neighbor cutoff is less than bin distance +npair_full_multi.cpp: // skip i = j +npair_full_nsq.cpp:/* ---------------------------------------------------------------------- +npair_full_nsq.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_full_nsq.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_full_nsq.cpp:------------------------------------------------------------------------- */ +npair_full_nsq.cpp:/* ---------------------------------------------------------------------- */ +npair_full_nsq.cpp:/* ---------------------------------------------------------------------- +npair_full_nsq.cpp:------------------------------------------------------------------------- */ +npair_full_nsq.cpp: // loop over all atoms, owned and ghost +npair_full_nsq.cpp: // skip i = j +npair_full_nsq_ghost.cpp:/* ---------------------------------------------------------------------- +npair_full_nsq_ghost.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_full_nsq_ghost.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_full_nsq_ghost.cpp:------------------------------------------------------------------------- */ +npair_full_nsq_ghost.cpp:/* ---------------------------------------------------------------------- */ +npair_full_nsq_ghost.cpp:/* ---------------------------------------------------------------------- +npair_full_nsq_ghost.cpp:------------------------------------------------------------------------- */ +npair_full_nsq_ghost.cpp: // loop over owned & ghost atoms, storing neighbors +npair_full_nsq_ghost.cpp: // loop over all atoms, owned and ghost +npair_full_nsq_ghost.cpp: // skip i = j +npair_full_nsq_ghost.cpp: // no molecular test when i = ghost atom +npair_half_bin_atomonly_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_bin_atomonly_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_bin_atomonly_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_bin_atomonly_newton.cpp:------------------------------------------------------------------------- */ +npair_half_bin_atomonly_newton.cpp:/* ---------------------------------------------------------------------- */ +npair_half_bin_atomonly_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_bin_atomonly_newton.cpp:------------------------------------------------------------------------- */ +npair_half_bin_atomonly_newton.cpp: // loop over rest of atoms in i's bin, ghosts are at end of linked list +npair_half_bin_atomonly_newton.cpp: // if j is owned atom, store it, since j is beyond i in linked list +npair_half_bin_atomonly_newton.cpp: // if j is ghost, only store if j coords are "above and to the right" of i +npair_half_bin_atomonly_newton.cpp: // loop over all atoms in other bins in stencil, store every pair +npair_half_bin_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_bin_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_bin_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_bin_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_bin_newtoff.cpp:/* ---------------------------------------------------------------------- */ +npair_half_bin_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_bin_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_bin_newtoff.cpp: // loop over all atoms in other bins in stencil including self +npair_half_bin_newtoff.cpp: // only store pair if i < j +npair_half_bin_newtoff.cpp: // stores own/own pairs only once +npair_half_bin_newtoff.cpp: // stores own/ghost pairs on both procs +npair_half_bin_newtoff.cpp: // OLD: if (which >= 0) neighptr[n++] = j ^ (which << SBBITS); +npair_half_bin_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- +npair_half_bin_newtoff_ghost.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_bin_newtoff_ghost.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_bin_newtoff_ghost.cpp:------------------------------------------------------------------------- */ +npair_half_bin_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- */ +npair_half_bin_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- +npair_half_bin_newtoff_ghost.cpp:------------------------------------------------------------------------- */ +npair_half_bin_newtoff_ghost.cpp: // loop over all atoms in other bins in stencil including self +npair_half_bin_newtoff_ghost.cpp: // when i is a ghost atom, must check if stencil bin is out of bounds +npair_half_bin_newtoff_ghost.cpp: // only store pair if i < j +npair_half_bin_newtoff_ghost.cpp: // stores own/own pairs only once +npair_half_bin_newtoff_ghost.cpp: // stores own/ghost pairs with owned atom only, on both procs +npair_half_bin_newtoff_ghost.cpp: // stores ghost/ghost pairs only once +npair_half_bin_newtoff_ghost.cpp: // no molecular test when i = ghost atom +npair_half_bin_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_bin_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_bin_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_bin_newton.cpp:------------------------------------------------------------------------- */ +npair_half_bin_newton.cpp:/* ---------------------------------------------------------------------- */ +npair_half_bin_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_bin_newton.cpp:------------------------------------------------------------------------- */ +npair_half_bin_newton.cpp: // loop over rest of atoms in i's bin, ghosts are at end of linked list +npair_half_bin_newton.cpp: // if j is owned atom, store it, since j is beyond i in linked list +npair_half_bin_newton.cpp: // if j is ghost, only store if j coords are "above and to the right" of i +npair_half_bin_newton.cpp: // OLD: if (which >= 0) neighptr[n++] = j ^ (which << SBBITS); +npair_half_bin_newton.cpp: // loop over all atoms in other bins in stencil, store every pair +npair_half_bin_newton.cpp: // OLD: if (which >= 0) neighptr[n++] = j ^ (which << SBBITS); +npair_half_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- +npair_half_bin_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_bin_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_bin_newton_tri.cpp:------------------------------------------------------------------------- */ +npair_half_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- */ +npair_half_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- +npair_half_bin_newton_tri.cpp:------------------------------------------------------------------------- */ +npair_half_bin_newton_tri.cpp: // loop over all atoms in bins in stencil +npair_half_bin_newton_tri.cpp: // pairs for atoms j "below" i are excluded +npair_half_bin_newton_tri.cpp: // below = lower z or (equal z and lower y) or (equal zy and lower x) +npair_half_bin_newton_tri.cpp: // (equal zyx and j <= i) +npair_half_bin_newton_tri.cpp: // latter excludes self-self interaction but allows superposed atoms +npair_halffull_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_halffull_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_halffull_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_halffull_newtoff.cpp:------------------------------------------------------------------------- */ +npair_halffull_newtoff.cpp:/* ---------------------------------------------------------------------- */ +npair_halffull_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_halffull_newtoff.cpp:------------------------------------------------------------------------- */ +npair_halffull_newtoff.cpp: // loop over atoms in full list +npair_halffull_newtoff.cpp: // loop over parent full list +npair_halffull_newton.cpp:/* ---------------------------------------------------------------------- +npair_halffull_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_halffull_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_halffull_newton.cpp:------------------------------------------------------------------------- */ +npair_halffull_newton.cpp:/* ---------------------------------------------------------------------- */ +npair_halffull_newton.cpp:/* ---------------------------------------------------------------------- +npair_halffull_newton.cpp:------------------------------------------------------------------------- */ +npair_halffull_newton.cpp: // loop over parent full list +npair_halffull_newton.cpp: // loop over full neighbor list +npair_half_multi_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_multi_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_multi_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_multi_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_multi_newtoff.cpp:/* ---------------------------------------------------------------------- */ +npair_half_multi_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_multi_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_multi_newtoff.cpp: // loop over all atoms in other bins in stencil including self +npair_half_multi_newtoff.cpp: // only store pair if i < j +npair_half_multi_newtoff.cpp: // skip if i,j neighbor cutoff is less than bin distance +npair_half_multi_newtoff.cpp: // stores own/own pairs only once +npair_half_multi_newtoff.cpp: // stores own/ghost pairs on both procs +npair_half_multi_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_multi_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_multi_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_multi_newton.cpp:------------------------------------------------------------------------- */ +npair_half_multi_newton.cpp:/* ---------------------------------------------------------------------- */ +npair_half_multi_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_multi_newton.cpp:------------------------------------------------------------------------- */ +npair_half_multi_newton.cpp: // loop over rest of atoms in i's bin, ghosts are at end of linked list +npair_half_multi_newton.cpp: // if j is owned atom, store it, since j is beyond i in linked list +npair_half_multi_newton.cpp: // if j is ghost, only store if j coords are "above and to the right" of i +npair_half_multi_newton.cpp: // loop over all atoms in other bins in stencil, store every pair +npair_half_multi_newton.cpp: // skip if i,j neighbor cutoff is less than bin distance +npair_half_multi_newton_tri.cpp:/* ---------------------------------------------------------------------- +npair_half_multi_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_multi_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_multi_newton_tri.cpp:------------------------------------------------------------------------- */ +npair_half_multi_newton_tri.cpp:/* ---------------------------------------------------------------------- */ +npair_half_multi_newton_tri.cpp:/* ---------------------------------------------------------------------- +npair_half_multi_newton_tri.cpp:------------------------------------------------------------------------- */ +npair_half_multi_newton_tri.cpp: // loop over all atoms in bins, including self, in stencil +npair_half_multi_newton_tri.cpp: // skip if i,j neighbor cutoff is less than bin distance +npair_half_multi_newton_tri.cpp: // bins below self are excluded from stencil +npair_half_multi_newton_tri.cpp: // pairs for atoms j "below" i are excluded +npair_half_multi_newton_tri.cpp: // below = lower z or (equal z and lower y) or (equal zy and lower x) +npair_half_multi_newton_tri.cpp: // (equal zyx and j <= i) +npair_half_multi_newton_tri.cpp: // latter excludes self-self interaction but allows superposed atoms +npair_half_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_nsq_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_nsq_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_nsq_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- */ +npair_half_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_nsq_newtoff.cpp: N^2 / 2 search for neighbor pairs with partial Newton's 3rd law +npair_half_nsq_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_nsq_newtoff.cpp: // loop over remaining atoms, owned and ghost +npair_half_nsq_newtoff.cpp: // only store pair if i < j +npair_half_nsq_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- +npair_half_nsq_newtoff_ghost.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_nsq_newtoff_ghost.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_nsq_newtoff_ghost.cpp:------------------------------------------------------------------------- */ +npair_half_nsq_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- */ +npair_half_nsq_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- +npair_half_nsq_newtoff_ghost.cpp: N^2 / 2 search for neighbor pairs with partial Newton's 3rd law +npair_half_nsq_newtoff_ghost.cpp:------------------------------------------------------------------------- */ +npair_half_nsq_newtoff_ghost.cpp: // loop over owned & ghost atoms, storing neighbors +npair_half_nsq_newtoff_ghost.cpp: // loop over remaining atoms, owned and ghost +npair_half_nsq_newtoff_ghost.cpp: // only store pair if i < j +npair_half_nsq_newtoff_ghost.cpp: // stores own/own pairs only once +npair_half_nsq_newtoff_ghost.cpp: // stores own/ghost pairs with owned atom only, on both procs +npair_half_nsq_newtoff_ghost.cpp: // stores ghost/ghost pairs only once +npair_half_nsq_newtoff_ghost.cpp: // no molecular test when i = ghost atom +npair_half_nsq_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_nsq_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_nsq_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_nsq_newton.cpp:------------------------------------------------------------------------- */ +npair_half_nsq_newton.cpp:/* ---------------------------------------------------------------------- */ +npair_half_nsq_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_nsq_newton.cpp: N^2 / 2 search for neighbor pairs with full Newton's 3rd law +npair_half_nsq_newton.cpp:------------------------------------------------------------------------- */ +npair_half_nsq_newton.cpp: // loop over remaining atoms, owned and ghost +npair_half_nsq_newton.cpp: // itag = jtag is possible for long cutoffs that include images of self +npair_half_respa_bin_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_respa_bin_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_respa_bin_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_respa_bin_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_respa_bin_newtoff.cpp:/* ---------------------------------------------------------------------- */ +npair_half_respa_bin_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_respa_bin_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_respa_bin_newtoff.cpp: // loop over all atoms in surrounding bins in stencil including self +npair_half_respa_bin_newtoff.cpp: // only store pair if i < j +npair_half_respa_bin_newtoff.cpp: // stores own/own pairs only once +npair_half_respa_bin_newtoff.cpp: // stores own/ghost pairs on both procs +npair_half_respa_bin_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_respa_bin_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_respa_bin_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_respa_bin_newton.cpp:------------------------------------------------------------------------- */ +npair_half_respa_bin_newton.cpp:/* ---------------------------------------------------------------------- */ +npair_half_respa_bin_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_respa_bin_newton.cpp:------------------------------------------------------------------------- */ +npair_half_respa_bin_newton.cpp: // loop over rest of atoms in i's bin, ghosts are at end of linked list +npair_half_respa_bin_newton.cpp: // if j is owned atom, store it, since j is beyond i in linked list +npair_half_respa_bin_newton.cpp: // if j is ghost, only store if j coords are "above and to the right" of i +npair_half_respa_bin_newton.cpp: // loop over all atoms in other bins in stencil, store every pair +npair_half_respa_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- +npair_half_respa_bin_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_respa_bin_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_respa_bin_newton_tri.cpp:------------------------------------------------------------------------- */ +npair_half_respa_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- */ +npair_half_respa_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- +npair_half_respa_bin_newton_tri.cpp:------------------------------------------------------------------------- */ +npair_half_respa_bin_newton_tri.cpp: // loop over all atoms in bins in stencil +npair_half_respa_bin_newton_tri.cpp: // pairs for atoms j "below" i are excluded +npair_half_respa_bin_newton_tri.cpp: // below = lower z or (equal z and lower y) or (equal zy and lower x) +npair_half_respa_bin_newton_tri.cpp: // (equal zyx and j <= i) +npair_half_respa_bin_newton_tri.cpp: // latter excludes self-self interaction but allows superposed atoms +npair_half_respa_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_respa_nsq_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_respa_nsq_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_respa_nsq_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_respa_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- */ +npair_half_respa_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_respa_nsq_newtoff.cpp: N^2 / 2 search for neighbor pairs with partial Newton's 3rd law +npair_half_respa_nsq_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_respa_nsq_newtoff.cpp: // loop over remaining atoms, owned and ghost +npair_half_respa_nsq_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_respa_nsq_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_respa_nsq_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_respa_nsq_newton.cpp:------------------------------------------------------------------------- */ +npair_half_respa_nsq_newton.cpp:/* ---------------------------------------------------------------------- */ +npair_half_respa_nsq_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_respa_nsq_newton.cpp: N^2 / 2 search for neighbor pairs with full Newton's 3rd law +npair_half_respa_nsq_newton.cpp:------------------------------------------------------------------------- */ +npair_half_respa_nsq_newton.cpp: // loop over remaining atoms, owned and ghost +npair_half_size_bin_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_size_bin_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_size_bin_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_size_bin_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_size_bin_newtoff.cpp:/* ---------------------------------------------------------------------- */ +npair_half_size_bin_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_size_bin_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_size_bin_newtoff.cpp: // loop over all atoms in surrounding bins in stencil including self +npair_half_size_bin_newtoff.cpp: // only store pair if i < j +npair_half_size_bin_newtoff.cpp: // stores own/own pairs only once +npair_half_size_bin_newtoff.cpp: // stores own/ghost pairs on both procs +npair_half_size_bin_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_size_bin_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_size_bin_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_size_bin_newton.cpp:------------------------------------------------------------------------- */ +npair_half_size_bin_newton.cpp:/* ---------------------------------------------------------------------- */ +npair_half_size_bin_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_size_bin_newton.cpp:------------------------------------------------------------------------- */ +npair_half_size_bin_newton.cpp: // loop over rest of atoms in i's bin, ghosts are at end of linked list +npair_half_size_bin_newton.cpp: // if j is owned atom, store it, since j is beyond i in linked list +npair_half_size_bin_newton.cpp: // if j is ghost, only store if j coords are "above and to the right" of i +npair_half_size_bin_newton.cpp: // loop over all atoms in other bins in stencil, store every pair +npair_half_size_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- +npair_half_size_bin_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_size_bin_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_size_bin_newton_tri.cpp:------------------------------------------------------------------------- */ +npair_half_size_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- */ +npair_half_size_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- +npair_half_size_bin_newton_tri.cpp:------------------------------------------------------------------------- */ +npair_half_size_bin_newton_tri.cpp: // loop over all atoms in bins in stencil +npair_half_size_bin_newton_tri.cpp: // pairs for atoms j "below" i are excluded +npair_half_size_bin_newton_tri.cpp: // below = lower z or (equal z and lower y) or (equal zy and lower x) +npair_half_size_bin_newton_tri.cpp: // (equal zyx and j <= i) +npair_half_size_bin_newton_tri.cpp: // latter excludes self-self interaction but allows superposed atoms +npair_half_size_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_size_nsq_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_size_nsq_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_size_nsq_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_size_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- */ +npair_half_size_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- +npair_half_size_nsq_newtoff.cpp: N^2 / 2 search for neighbor pairs with partial Newton's 3rd law +npair_half_size_nsq_newtoff.cpp:------------------------------------------------------------------------- */ +npair_half_size_nsq_newtoff.cpp: // loop over remaining atoms, owned and ghost +npair_half_size_nsq_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_size_nsq_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_half_size_nsq_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_half_size_nsq_newton.cpp:------------------------------------------------------------------------- */ +npair_half_size_nsq_newton.cpp:/* ---------------------------------------------------------------------- */ +npair_half_size_nsq_newton.cpp:/* ---------------------------------------------------------------------- +npair_half_size_nsq_newton.cpp: N^2 / 2 search for neighbor pairs with full Newton's 3rd law +npair_half_size_nsq_newton.cpp:------------------------------------------------------------------------- */ +npair_half_size_nsq_newton.cpp: // loop over remaining atoms, owned and ghost +npair_skip.cpp:/* ---------------------------------------------------------------------- +npair_skip.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_skip.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_skip.cpp:------------------------------------------------------------------------- */ +npair_skip.cpp:/* ---------------------------------------------------------------------- */ +npair_skip.cpp:/* ---------------------------------------------------------------------- +npair_skip.cpp:------------------------------------------------------------------------- */ +npair_skip.cpp: // loop over atoms in other list +npair_skip.cpp: // skip I atom entirely if iskip is set for type[I] +npair_skip.cpp: // skip I,J pair if ijskip is set for type[I],type[J] +npair_skip.cpp: // loop over parent non-skip list +npair_skip_respa.cpp:/* ---------------------------------------------------------------------- +npair_skip_respa.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_skip_respa.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_skip_respa.cpp:------------------------------------------------------------------------- */ +npair_skip_respa.cpp:/* ---------------------------------------------------------------------- */ +npair_skip_respa.cpp:/* ---------------------------------------------------------------------- +npair_skip_respa.cpp: this is for respa lists, copy the inner/middle values from parent +npair_skip_respa.cpp:------------------------------------------------------------------------- */ +npair_skip_respa.cpp: // loop over atoms in other list +npair_skip_respa.cpp: // skip I atom entirely if iskip is set for type[I] +npair_skip_respa.cpp: // skip I,J pair if ijskip is set for type[I],type[J] +npair_skip_respa.cpp: // loop over parent outer rRESPA list +npair_skip_respa.cpp: // loop over parent inner rRESPA list +npair_skip_respa.cpp: // loop over parent middle rRESPA list +npair_skip_size.cpp:/* ---------------------------------------------------------------------- +npair_skip_size.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_skip_size.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_skip_size.cpp:------------------------------------------------------------------------- */ +npair_skip_size.cpp:/* ---------------------------------------------------------------------- */ +npair_skip_size.cpp:/* ---------------------------------------------------------------------- +npair_skip_size.cpp: if list requests it, preserve shear history via fix shear/history +npair_skip_size.cpp:------------------------------------------------------------------------- */ +npair_skip_size.cpp: // loop over atoms in other list +npair_skip_size.cpp: // skip I atom entirely if iskip is set for type[I] +npair_skip_size.cpp: // skip I,J pair if ijskip is set for type[I],type[J] +npair_skip_size.cpp: // loop over parent non-skip size list and optionally its history info +npair_skip_size.cpp: // no numeric test for current touch +npair_skip_size.cpp: // just use FSH partner list to infer it +npair_skip_size.cpp: // would require distance calculation for spheres +npair_skip_size.cpp: // more complex calculation for surfs +npair_skip_size_off2on.cpp:/* ---------------------------------------------------------------------- +npair_skip_size_off2on.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_skip_size_off2on.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_skip_size_off2on.cpp:------------------------------------------------------------------------- */ +npair_skip_size_off2on.cpp:/* ---------------------------------------------------------------------- */ +npair_skip_size_off2on.cpp:/* ---------------------------------------------------------------------- +npair_skip_size_off2on.cpp: if list requests it, preserve shear history via fix shear/history +npair_skip_size_off2on.cpp:------------------------------------------------------------------------- */ +npair_skip_size_off2on.cpp: // loop over atoms in other list +npair_skip_size_off2on.cpp: // skip I atom entirely if iskip is set for type[I] +npair_skip_size_off2on.cpp: // skip I,J pair if ijskip is set for type[I],type[J] +npair_skip_size_off2on.cpp: // loop over parent non-skip size list and optionally its history info +npair_skip_size_off2on.cpp: // only keep I,J when J = ghost if Itag < Jtag +npair_skip_size_off2on.cpp: // no numeric test for current touch +npair_skip_size_off2on.cpp: // just use FSH partner list to infer it +npair_skip_size_off2on.cpp: // would require distance calculation for spheres +npair_skip_size_off2on.cpp: // more complex calculation for surfs +npair_skip_size_off2on_oneside.cpp:/* ---------------------------------------------------------------------- +npair_skip_size_off2on_oneside.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +npair_skip_size_off2on_oneside.cpp: http://lammps.sandia.gov, Sandia National Laboratories +npair_skip_size_off2on_oneside.cpp:------------------------------------------------------------------------- */ +npair_skip_size_off2on_oneside.cpp:/* ---------------------------------------------------------------------- */ +npair_skip_size_off2on_oneside.cpp:/* ---------------------------------------------------------------------- +npair_skip_size_off2on_oneside.cpp: if list requests it, preserve shear history via fix shear/history +npair_skip_size_off2on_oneside.cpp:------------------------------------------------------------------------- */ +npair_skip_size_off2on_oneside.cpp: // two loops over parent list required, one to count, one to store +npair_skip_size_off2on_oneside.cpp: // because onesided constraint means pair I,J may be stored with I or J +npair_skip_size_off2on_oneside.cpp: // so don't know in advance how much space to alloc for each atom's neighs +npair_skip_size_off2on_oneside.cpp: // first loop over atoms in other list to count neighbors +npair_skip_size_off2on_oneside.cpp: // skip I atom entirely if iskip is set for type[I] +npair_skip_size_off2on_oneside.cpp: // skip I,J pair if ijskip is set for type[I],type[J] +npair_skip_size_off2on_oneside.cpp: // loop over parent non-skip size list +npair_skip_size_off2on_oneside.cpp: // flip I,J if necessary to satisfy onesided constraint +npair_skip_size_off2on_oneside.cpp: // do not keep if I is now ghost +npair_skip_size_off2on_oneside.cpp: // allocate all per-atom neigh list chunks, including history +npair_skip_size_off2on_oneside.cpp: // second loop over atoms in other list to store neighbors +npair_skip_size_off2on_oneside.cpp: // skip I atom entirely if iskip is set for type[I] +npair_skip_size_off2on_oneside.cpp: // skip I,J pair if ijskip is set for type[I],type[J] +npair_skip_size_off2on_oneside.cpp: // loop over parent non-skip size list and optionally its history info +npair_skip_size_off2on_oneside.cpp: // flip I,J if necessary to satisfy onesided constraint +npair_skip_size_off2on_oneside.cpp: // do not keep if I is now ghost +npair_skip_size_off2on_oneside.cpp: // store j in neigh list, not joriginal, like other neigh methods +npair_skip_size_off2on_oneside.cpp: // OK, b/c there is no special list flagging for surfs +npair_skip_size_off2on_oneside.cpp: // no numeric test for current touch +npair_skip_size_off2on_oneside.cpp: // just use FSH partner list to infer it +npair_skip_size_off2on_oneside.cpp: // would require complex calculation for surfs +npair_skip_size_off2on_oneside.cpp: // only add atom I to ilist if it has neighbors +npair_skip_size_off2on_oneside.cpp: // fix shear/history allows for this in pre_exchange_onesided() +nstencil.cpp:/* ---------------------------------------------------------------------- +nstencil.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil.cpp:------------------------------------------------------------------------- */ +nstencil.cpp:enum{NSQ,BIN,MULTI}; // also in Neighbor +nstencil.cpp:/* ---------------------------------------------------------------------- +nstencil.cpp: invoked each time simulation box size/shape changes +nstencil.cpp: regardless of newton on/off or triclinic +nstencil.cpp: stencil follows same rules for half/full, newton on/off, triclinic +nstencil.cpp:------------------------------------------------------------------------- */ +nstencil.cpp:/* ---------------------------------------------------------------------- */ +nstencil.cpp:/* ---------------------------------------------------------------------- */ +nstencil.cpp:/* ---------------------------------------------------------------------- +nstencil.cpp:------------------------------------------------------------------------- */ +nstencil.cpp: // overwrite Neighbor cutoff with custom value set by requestor +nstencil.cpp: // only works for style = BIN (checked by Neighbor class) +nstencil.cpp:/* ---------------------------------------------------------------------- +nstencil.cpp:------------------------------------------------------------------------- */ +nstencil.cpp:/* ---------------------------------------------------------------------- +nstencil.cpp:------------------------------------------------------------------------- */ +nstencil.cpp: // sx,sy,sz = max range of stencil in each dim +nstencil.cpp: // smax = max possible size of entire 3d stencil +nstencil.cpp: // stencil will be empty if cutneighmax = 0.0 +nstencil.cpp: // reallocate stencil structs if necessary +nstencil.cpp: // for BIN and MULTI styles +nstencil.cpp:/* ---------------------------------------------------------------------- +nstencil.cpp:------------------------------------------------------------------------- */ +nstencil.cpp:/* ---------------------------------------------------------------------- */ +nstencil_full_bin_2d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_bin_2d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_full_bin_2d.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_full_bin_2d.cpp:------------------------------------------------------------------------- */ +nstencil_full_bin_2d.cpp:/* ---------------------------------------------------------------------- */ +nstencil_full_bin_2d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_bin_2d.cpp:------------------------------------------------------------------------- */ +nstencil_full_bin_3d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_bin_3d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_full_bin_3d.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_full_bin_3d.cpp:------------------------------------------------------------------------- */ +nstencil_full_bin_3d.cpp:/* ---------------------------------------------------------------------- */ +nstencil_full_bin_3d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_bin_3d.cpp:------------------------------------------------------------------------- */ +nstencil_full_ghost_bin_2d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_ghost_bin_2d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_full_ghost_bin_2d.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_full_ghost_bin_2d.cpp:------------------------------------------------------------------------- */ +nstencil_full_ghost_bin_2d.cpp:/* ---------------------------------------------------------------------- */ +nstencil_full_ghost_bin_2d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_ghost_bin_2d.cpp:------------------------------------------------------------------------- */ +nstencil_full_ghost_bin_3d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_ghost_bin_3d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_full_ghost_bin_3d.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_full_ghost_bin_3d.cpp:------------------------------------------------------------------------- */ +nstencil_full_ghost_bin_3d.cpp:/* ---------------------------------------------------------------------- */ +nstencil_full_ghost_bin_3d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_ghost_bin_3d.cpp:------------------------------------------------------------------------- */ +nstencil_full_multi_2d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_multi_2d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_full_multi_2d.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_full_multi_2d.cpp:------------------------------------------------------------------------- */ +nstencil_full_multi_2d.cpp:/* ---------------------------------------------------------------------- */ +nstencil_full_multi_2d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_multi_2d.cpp:------------------------------------------------------------------------- */ +nstencil_full_multi_3d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_multi_3d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_full_multi_3d.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_full_multi_3d.cpp:------------------------------------------------------------------------- */ +nstencil_full_multi_3d.cpp:/* ---------------------------------------------------------------------- */ +nstencil_full_multi_3d.cpp:/* ---------------------------------------------------------------------- +nstencil_full_multi_3d.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_2d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_bin_2d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_bin_2d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_2d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_2d_newton.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_2d_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_bin_2d_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_bin_2d_newton.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_2d_newton.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_bin_2d_newton.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_2d_newton.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_2d_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_bin_2d_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_bin_2d_newton_tri.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_bin_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_2d_newton_tri.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_3d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_bin_3d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_bin_3d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_3d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_3d_newton.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_3d_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_bin_3d_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_bin_3d_newton.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_3d_newton.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_bin_3d_newton.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_3d_newton.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_3d_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_bin_3d_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_bin_3d_newton_tri.cpp:------------------------------------------------------------------------- */ +nstencil_half_bin_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_bin_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- +nstencil_half_bin_3d_newton_tri.cpp:------------------------------------------------------------------------- */ +nstencil_half_ghost_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_ghost_bin_2d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_ghost_bin_2d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_ghost_bin_2d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_ghost_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_ghost_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_ghost_bin_2d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_ghost_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_ghost_bin_3d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_ghost_bin_3d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_ghost_bin_3d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_ghost_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_ghost_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_ghost_bin_3d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_2d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_2d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_multi_2d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_multi_2d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_2d_newtoff.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_multi_2d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_2d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_2d_newton.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_2d_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_multi_2d_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_multi_2d_newton.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_2d_newton.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_multi_2d_newton.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_2d_newton.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_2d_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_multi_2d_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_multi_2d_newton_tri.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_multi_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_2d_newton_tri.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_3d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_3d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_multi_3d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_multi_3d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_3d_newtoff.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_multi_3d_newtoff.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_3d_newtoff.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_3d_newton.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_3d_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_multi_3d_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_multi_3d_newton.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_3d_newton.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_multi_3d_newton.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_3d_newton.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_3d_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +nstencil_half_multi_3d_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories +nstencil_half_multi_3d_newton_tri.cpp:------------------------------------------------------------------------- */ +nstencil_half_multi_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- */ +nstencil_half_multi_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- +nstencil_half_multi_3d_newton_tri.cpp:------------------------------------------------------------------------- */ +ntopo_angle_all.cpp:/* ---------------------------------------------------------------------- +ntopo_angle_all.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_angle_all.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_angle_all.cpp:------------------------------------------------------------------------- */ +ntopo_angle_all.cpp:/* ---------------------------------------------------------------------- */ +ntopo_angle_all.cpp:/* ---------------------------------------------------------------------- */ +ntopo_angle_partial.cpp:/* ---------------------------------------------------------------------- +ntopo_angle_partial.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_angle_partial.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_angle_partial.cpp:------------------------------------------------------------------------- */ +ntopo_angle_partial.cpp:/* ---------------------------------------------------------------------- */ +ntopo_angle_partial.cpp:/* ---------------------------------------------------------------------- */ +ntopo_angle_template.cpp:/* ---------------------------------------------------------------------- +ntopo_angle_template.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_angle_template.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_angle_template.cpp:------------------------------------------------------------------------- */ +ntopo_angle_template.cpp:/* ---------------------------------------------------------------------- */ +ntopo_angle_template.cpp:/* ---------------------------------------------------------------------- */ +ntopo_bond_all.cpp:/* ---------------------------------------------------------------------- +ntopo_bond_all.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_bond_all.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_bond_all.cpp:------------------------------------------------------------------------- */ +ntopo_bond_all.cpp:/* ---------------------------------------------------------------------- */ +ntopo_bond_all.cpp:/* ---------------------------------------------------------------------- */ +ntopo_bond_partial.cpp:/* ---------------------------------------------------------------------- +ntopo_bond_partial.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_bond_partial.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_bond_partial.cpp:------------------------------------------------------------------------- */ +ntopo_bond_partial.cpp:/* ---------------------------------------------------------------------- */ +ntopo_bond_partial.cpp:/* ---------------------------------------------------------------------- */ +ntopo_bond_template.cpp:/* ---------------------------------------------------------------------- +ntopo_bond_template.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_bond_template.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_bond_template.cpp:------------------------------------------------------------------------- */ +ntopo_bond_template.cpp:/* ---------------------------------------------------------------------- */ +ntopo_bond_template.cpp:/* ---------------------------------------------------------------------- */ +ntopo.cpp:/* ---------------------------------------------------------------------- +ntopo.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo.cpp:------------------------------------------------------------------------- */ +ntopo.cpp:/* ---------------------------------------------------------------------- */ +ntopo.cpp:/* ---------------------------------------------------------------------- */ +ntopo.cpp:/* ---------------------------------------------------------------------- */ +ntopo.cpp: else maxbond = static_cast (LB_FACTOR * atom->nbonds / nprocs); +ntopo.cpp:/* ---------------------------------------------------------------------- */ +ntopo.cpp: else maxangle = static_cast (LB_FACTOR * atom->nangles / nprocs); +ntopo.cpp:/* ---------------------------------------------------------------------- */ +ntopo.cpp: else maxdihedral = static_cast (LB_FACTOR * atom->ndihedrals / nprocs); +ntopo.cpp:/* ---------------------------------------------------------------------- */ +ntopo.cpp: else maximproper = static_cast (LB_FACTOR * atom->nimpropers / nprocs); +ntopo.cpp:/* ---------------------------------------------------------------------- */ +ntopo.cpp:/* ---------------------------------------------------------------------- */ +ntopo.cpp: // check all 3 distances +ntopo.cpp: // in case angle potential computes any of them +ntopo.cpp:/* ---------------------------------------------------------------------- */ +ntopo.cpp: // check all 6 distances +ntopo.cpp: // in case dihedral/improper potential computes any of them +ntopo.cpp: error->all(FLERR,"Dihedral/improper extent > half of periodic box length"); +ntopo.cpp:/* ---------------------------------------------------------------------- */ +ntopo_dihedral_all.cpp:/* ---------------------------------------------------------------------- +ntopo_dihedral_all.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_dihedral_all.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_dihedral_all.cpp:------------------------------------------------------------------------- */ +ntopo_dihedral_all.cpp:/* ---------------------------------------------------------------------- */ +ntopo_dihedral_all.cpp:/* ---------------------------------------------------------------------- */ +ntopo_dihedral_partial.cpp:/* ---------------------------------------------------------------------- +ntopo_dihedral_partial.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_dihedral_partial.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_dihedral_partial.cpp:------------------------------------------------------------------------- */ +ntopo_dihedral_partial.cpp:/* ---------------------------------------------------------------------- */ +ntopo_dihedral_partial.cpp:/* ---------------------------------------------------------------------- */ +ntopo_dihedral_template.cpp:/* ---------------------------------------------------------------------- +ntopo_dihedral_template.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_dihedral_template.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_dihedral_template.cpp:------------------------------------------------------------------------- */ +ntopo_dihedral_template.cpp:/* ---------------------------------------------------------------------- */ +ntopo_dihedral_template.cpp:/* ---------------------------------------------------------------------- */ +ntopo_improper_all.cpp:/* ---------------------------------------------------------------------- +ntopo_improper_all.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_improper_all.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_improper_all.cpp:------------------------------------------------------------------------- */ +ntopo_improper_all.cpp:/* ---------------------------------------------------------------------- */ +ntopo_improper_all.cpp:/* ---------------------------------------------------------------------- */ +ntopo_improper_partial.cpp:/* ---------------------------------------------------------------------- +ntopo_improper_partial.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +ntopo_improper_partial.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_improper_partial.cpp:------------------------------------------------------------------------- */ +ntopo_improper_partial.cpp:/* ---------------------------------------------------------------------- */ +ntopo_improper_partial.cpp:/* ---------------------------------------------------------------------- */ +ntopo_improper_template.cpp:/* ---------------------------------------------------------------------- +ntopo_improper_template.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Templatel Simulator +ntopo_improper_template.cpp: http://lammps.sandia.gov, Sandia National Laboratories +ntopo_improper_template.cpp:------------------------------------------------------------------------- */ +ntopo_improper_template.cpp:/* ---------------------------------------------------------------------- */ +ntopo_improper_template.cpp:/* ---------------------------------------------------------------------- */ +output.cpp:/* ---------------------------------------------------------------------- +output.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +output.cpp: http://lammps.sandia.gov, Sandia National Laboratories +output.cpp:------------------------------------------------------------------------- */ +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp: // create default computes for temp,pressure,pe +output.cpp: // create default Thermo class +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp:/* ---------------------------------------------------------------------- */ +output.cpp:/* ---------------------------------------------------------------------- +output.cpp: perform output for setup of run/min +output.cpp: memflag = 0/1 for printing out memory usage +output.cpp:------------------------------------------------------------------------- */ +output.cpp: // perform dump at start of run only if: +output.cpp: // current timestep is multiple of every and last dump not >= this step +output.cpp: // this is first run after dump created and firstflag is set +output.cpp: // note that variable freq will not write unless triggered by firstflag +output.cpp: // set next_dump to multiple of every or variable value +output.cpp: // set next_dump_any to smallest next_dump +output.cpp: // wrap dumps that invoke computes and variable eval with clear/add +output.cpp: // if dump not written now, use addstep_compute_all() since don't know +output.cpp: // what computes the dump write would invoke +output.cpp: // if no dumps, set next_dump_any to last+1 so will not influence next +output.cpp: (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump]; +output.cpp: // do not write restart files at start of run +output.cpp: // set next_restart values to multiple of every or variable value +output.cpp: // wrap variable eval with clear/add +output.cpp: // if no restarts, set next_restart to last+1 so will not influence next +output.cpp: (ntimestep/restart_every_single)*restart_every_single + +output.cpp: (ntimestep/restart_every_double)*restart_every_double + +output.cpp: // print memory usage unless being called between multiple runs +output.cpp: // set next_thermo to multiple of every or variable eval if var defined +output.cpp: // insure thermo output on last step of run +output.cpp: // thermo may invoke computes so wrap with clear/add +output.cpp: next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every; +output.cpp: // next = next timestep any output will be done +output.cpp:/* ---------------------------------------------------------------------- +output.cpp: do dump/restart before thermo so thermo CPU time will include them +output.cpp:------------------------------------------------------------------------- */ +output.cpp: // next_dump does not force output on last step of run +output.cpp: // wrap dumps that invoke computes or eval of variable with clear/add +output.cpp: // next_restart does not force output on last step of run +output.cpp: // for toggle = 0, replace "*" with current timestep in restart filename +output.cpp: // eval of variable may invoke computes so wrap with clear/add +output.cpp: // insure next_thermo forces output on last step of run +output.cpp: // thermo may invoke computes so wrap with clear/add +output.cpp: // next = next timestep any output will be done +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp: next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump]; +output.cpp: // ivar_dump may not be initialized +output.cpp: (ntimestep/restart_every_single)*restart_every_single; +output.cpp: (ntimestep/restart_every_double)*restart_every_double; +output.cpp: next_thermo = (ntimestep/thermo_every)*thermo_every; +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp: // error checks +output.cpp: // extend Dump list if necessary +output.cpp: // initialize per-dump data to suitable default values +output.cpp: // create the Dump +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp: // find which dump it is +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp: // find which dump it is and delete it +output.cpp: // move other dumps down in list one slot +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp: // don't allow this so that dipole style can safely allocate inertia vector +output.cpp: // warn if previous thermo had been modified via thermo_modify command +output.cpp: // set thermo = NULL in case new Thermo throws an error +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp: // check for multiproc output and an MPI-IO filename +output.cpp: // if 2 filenames, must be consistent +output.cpp: // setup output style and process optional args +output.cpp:/* ---------------------------------------------------------------------- +output.cpp:------------------------------------------------------------------------- */ +output.cpp: double mbytes = bytes/1024.0/1024.0; +output.cpp: mbavg /= comm->nprocs; +output.cpp: fprintf(screen,"Per MPI rank memory allocation (min/avg/max) = " +output.cpp: fprintf(logfile,"Per MPI rank memory allocation (min/avg/max) = " +pair_beck.cpp:/* ---------------------------------------------------------------------- +pair_beck.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_beck.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_beck.cpp:------------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- +pair_beck.cpp:------------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- */ +pair_beck.cpp: // loop over neighbors of my atoms +pair_beck.cpp: rinv = 1.0/r; +pair_beck.cpp: term1inv = 1.0/term1; +pair_beck.cpp:/* ---------------------------------------------------------------------- +pair_beck.cpp:------------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- +pair_beck.cpp:------------------------------------------------------------------------- */ +pair_beck.cpp: // reset cutoffs that have been explicitly set +pair_beck.cpp:/* ---------------------------------------------------------------------- +pair_beck.cpp:------------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- +pair_beck.cpp:------------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- +pair_beck.cpp:------------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- +pair_beck.cpp:------------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- +pair_beck.cpp:------------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- +pair_beck.cpp:------------------------------------------------------------------------- */ +pair_beck.cpp:/* ---------------------------------------------------------------------- */ +pair_beck.cpp: rinv = 1.0/r; +pair_beck.cpp: term1inv = 1.0/term1; +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_born_coul_dsf.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp: // loop over neighbors of my atoms +pair_born_coul_dsf.cpp: // self coulombic energy +pair_born_coul_dsf.cpp: double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; +pair_born_coul_dsf.cpp: r2inv = 1.0/rsq; +pair_born_coul_dsf.cpp: prefactor = qqrd2e*qtmp*q[j]/r; +pair_born_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp: error->all(FLERR,"Pair style born/coul/dsf requires atom attribute q"); +pair_born_coul_dsf.cpp: f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); +pair_born_coul_dsf.cpp: e_shift = erfcc/cut_coul - f_shift*cut_coul; +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp: rhoinv[i][j] = 1.0/rho[i][j]; +pair_born_coul_dsf.cpp: born1[i][j] = a[i][j]/rho[i][j]; +pair_born_coul_dsf.cpp: offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) +pair_born_coul_dsf.cpp: + d[i][j]/pow(cut_lj[i][j],8.0); +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_dsf.cpp: r2inv = 1.0/rsq; +pair_born_coul_dsf.cpp: prefactor = factor_coul * force->qqrd2e * atom->q[i]*atom->q[j]/r; +pair_born_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd + +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_born_coul_wolf.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp: // self and shifted coulombic energy +pair_born_coul_wolf.cpp: e_shift = erfc(alf*cut_coul)/cut_coul; +pair_born_coul_wolf.cpp: f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / +pair_born_coul_wolf.cpp: // loop over neighbors of my atoms +pair_born_coul_wolf.cpp: e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e; +pair_born_coul_wolf.cpp: r2inv = 1.0/rsq; +pair_born_coul_wolf.cpp: prefactor = qqrd2e*qtmp*q[j]/r; +pair_born_coul_wolf.cpp: dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp: error->all(FLERR,"Pair style born/coul/wolf requires atom attribute q"); +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp: rhoinv[i][j] = 1.0/rho[i][j]; +pair_born_coul_wolf.cpp: born1[i][j] = a[i][j]/rho[i][j]; +pair_born_coul_wolf.cpp: offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) +pair_born_coul_wolf.cpp: + d[i][j]/pow(cut_lj[i][j],8.0); +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_born_coul_wolf.cpp: r2inv = 1.0/rsq; +pair_born_coul_wolf.cpp: e_shift = erfc(alf*cut_coul) / cut_coul; +pair_born_coul_wolf.cpp: f_shift = -(e_shift+2*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / +pair_born_coul_wolf.cpp: prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; +pair_born_coul_wolf.cpp: dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_born.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- */ +pair_born.cpp: // loop over neighbors of my atoms +pair_born.cpp: r2inv = 1.0/rsq; +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp: // reset cutoffs that have been explicitly set +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp: rhoinv[i][j] = 1.0/rho[i][j]; +pair_born.cpp: born1[i][j] = a[i][j]/rho[i][j]; +pair_born.cpp: offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0) + +pair_born.cpp: d[i][j]/pow(cut[i][j],8.0); +pair_born.cpp: // compute I,J contribution to long-range tail correction +pair_born.cpp: // count total # of atoms of type I and J via Allreduce +pair_born.cpp: (a[i][j]*exp((sigma[i][j]-rc)/rho1)*rho1* +pair_born.cpp: c[i][j]/(3.0*rc3) + d[i][j]/(5.0*rc5)); +pair_born.cpp: ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1] * +pair_born.cpp: (-a[i][j]*exp((sigma[i][j]-rc)/rho1) * +pair_born.cpp: 2.0*c[i][j]/rc3 - 8.0*d[i][j]/(5.0*rc5)); +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- +pair_born.cpp:------------------------------------------------------------------------- */ +pair_born.cpp:/* ---------------------------------------------------------------------- */ +pair_born.cpp: r2inv = 1.0/rsq; +pair_born.cpp:/* ---------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_buck_coul_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp: // loop over neighbors of my atoms +pair_buck_coul_cut.cpp: r2inv = 1.0/rsq; +pair_buck_coul_cut.cpp: forcecoul = qqrd2e * qtmp*q[j]/r; +pair_buck_coul_cut.cpp: ecoul = factor_coul * qqrd2e * qtmp*q[j]/r; +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp: // reset cutoffs that have been explicitly set +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp: error->all(FLERR,"Pair style buck/coul/cut requires atom attribute q"); +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp: rhoinv[i][j] = 1.0/rho[i][j]; +pair_buck_coul_cut.cpp: buck1[i][j] = a[i][j]/rho[i][j]; +pair_buck_coul_cut.cpp: double rexp = exp(-cut_lj[i][j]/rho[i][j]); +pair_buck_coul_cut.cpp: offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0); +pair_buck_coul_cut.cpp: // compute I,J contribution to long-range tail correction +pair_buck_coul_cut.cpp: // count total # of atoms of type I and J via Allreduce +pair_buck_coul_cut.cpp: (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) - +pair_buck_coul_cut.cpp: c[i][j]/(3.0*rc3)); +pair_buck_coul_cut.cpp: ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1]* +pair_buck_coul_cut.cpp: (-a[i][j]*exp(-rc/rho1)* +pair_buck_coul_cut.cpp: (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3); +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_buck_coul_cut.cpp: r2inv = 1.0/rsq; +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_buck.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- */ +pair_buck.cpp: // loop over neighbors of my atoms +pair_buck.cpp: r2inv = 1.0/rsq; +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp: // reset cutoffs that have been explicitly set +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp: rhoinv[i][j] = 1.0/rho[i][j]; +pair_buck.cpp: buck1[i][j] = a[i][j]/rho[i][j]; +pair_buck.cpp: double rexp = exp(-cut[i][j]/rho[i][j]); +pair_buck.cpp: offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0); +pair_buck.cpp: // compute I,J contribution to long-range tail correction +pair_buck.cpp: // count total # of atoms of type I and J via Allreduce +pair_buck.cpp: (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) - +pair_buck.cpp: c[i][j]/(3.0*rc3)); +pair_buck.cpp: ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1]* +pair_buck.cpp: (-a[i][j]*exp(-rc/rho1)* +pair_buck.cpp: (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3); +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- +pair_buck.cpp:------------------------------------------------------------------------- */ +pair_buck.cpp:/* ---------------------------------------------------------------------- */ +pair_buck.cpp: r2inv = 1.0/rsq; +pair_buck.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_coul_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_coul_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_cut.cpp: // loop over neighbors of my atoms +pair_coul_cut.cpp: r2inv = 1.0/rsq; +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_coul_cut.cpp: // reset cutoffs that have been explicitly set +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_coul_cut.cpp: error->all(FLERR,"Pair style coul/cut requires atom attribute q"); +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_cut.cpp: r2inv = 1.0/rsq; +pair_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_debye.cpp:/* ---------------------------------------------------------------------- +pair_coul_debye.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_coul_debye.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_coul_debye.cpp:------------------------------------------------------------------------- */ +pair_coul_debye.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_debye.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_debye.cpp: // loop over neighbors of my atoms +pair_coul_debye.cpp: r2inv = 1.0/rsq; +pair_coul_debye.cpp: rinv = 1.0/r; +pair_coul_debye.cpp:/* ---------------------------------------------------------------------- +pair_coul_debye.cpp:------------------------------------------------------------------------- */ +pair_coul_debye.cpp: // reset cutoffs that have been explicitly set +pair_coul_debye.cpp:/* ---------------------------------------------------------------------- +pair_coul_debye.cpp:------------------------------------------------------------------------- */ +pair_coul_debye.cpp:/* ---------------------------------------------------------------------- +pair_coul_debye.cpp:------------------------------------------------------------------------- */ +pair_coul_debye.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_debye.cpp: r2inv = 1.0/rsq; +pair_coul_debye.cpp: rinv = 1.0/r; +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_coul_dsf.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_dsf.cpp: // loop over neighbors of my atoms +pair_coul_dsf.cpp: double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; +pair_coul_dsf.cpp: r2inv = 1.0/rsq; +pair_coul_dsf.cpp: prefactor = qqrd2e*qtmp*q[j]/r; +pair_coul_dsf.cpp: t = 1.0 / (1.0 + EWALD_P*alpha*r); +pair_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp: error->all(FLERR,"Pair style coul/dsf requires atom attribute q"); +pair_coul_dsf.cpp: f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); +pair_coul_dsf.cpp: e_shift = erfcc/cut_coul - f_shift*cut_coul; +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_dsf.cpp: r2inv = 1.0/rsq; +pair_coul_dsf.cpp: prefactor = factor_coul * force->qqrd2e * atom->q[i]*atom->q[j]/r; +pair_coul_dsf.cpp: t = 1.0 / (1.0 + EWALD_P*alpha*r); +pair_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd + +pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- +pair_coul_streitz.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_coul_streitz.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_coul_streitz.cpp:------------------------------------------------------------------------- */ +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- +pair_coul_streitz.cpp:------------------------------------------------------------------------- */ +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- +pair_coul_streitz.cpp:------------------------------------------------------------------------- */ +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- +pair_coul_streitz.cpp:------------------------------------------------------------------------- */ +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- +pair_coul_streitz.cpp:------------------------------------------------------------------------- */ +pair_coul_streitz.cpp: // insure I,J args are * * +pair_coul_streitz.cpp: // read args that map atom types to elements in potential file +pair_coul_streitz.cpp: // map[i] = which element the Ith atom type is, -1 if NULL +pair_coul_streitz.cpp: // nelements = # of unique elements +pair_coul_streitz.cpp: // elements = list of element names +pair_coul_streitz.cpp: // read potential file and initialize potential parameters +pair_coul_streitz.cpp: // clear setflag since coeff() called once with I,J = * * +pair_coul_streitz.cpp: // set setflag i,j for type pairs where both are mapped to elements +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- +pair_coul_streitz.cpp:------------------------------------------------------------------------- */ +pair_coul_streitz.cpp: error->all(FLERR,"Pair style coul/streitz requires atom attribute q"); +pair_coul_streitz.cpp: // insure use of KSpace long-range solver when ewald specified, set g_ewald +pair_coul_streitz.cpp: // ptr to QEQ fix +pair_coul_streitz.cpp: //for (i = 0; i < modify->nfix; i++) +pair_coul_streitz.cpp: // if (strcmp(modify->fix[i]->style,"qeq") == 0) break; +pair_coul_streitz.cpp: //if (i < modify->nfix) fixqeq = (FixQEQ *) modify->fix[i]; +pair_coul_streitz.cpp: //else fixqeq = NULL; +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- +pair_coul_streitz.cpp:------------------------------------------------------------------------- */ +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp: // open file on proc 0 +pair_coul_streitz.cpp: sprintf(str,"Cannot open coul/streitz potential file %s",file); +pair_coul_streitz.cpp: // read each line out of file, skipping blank lines or leading '#' +pair_coul_streitz.cpp: // store line of params if all 3 element tags are in element list +pair_coul_streitz.cpp: // strip comment, skip line if blank +pair_coul_streitz.cpp: // concatenate additional lines until have params_per_line words +pair_coul_streitz.cpp: error->all(FLERR,"Incorrect format in coul/streitz potential file"); +pair_coul_streitz.cpp: // words = ptrs to all words in line +pair_coul_streitz.cpp: // ielement = 1st args +pair_coul_streitz.cpp: // load up parameter settings and error check their values +pair_coul_streitz.cpp: // parameter sanity check +pair_coul_streitz.cpp: error->all(FLERR,"Illegal coul/streitz parameter"); +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp: // set elem2param +pair_coul_streitz.cpp: // Wolf sum self energy +pair_coul_streitz.cpp: woself = 0.50*erfc(ar)/r + a/MY_PIS; // kc constant not yet multiplied +pair_coul_streitz.cpp: dwoself = -(erfc(ar)/r/r + 2.0*a/MY_PIS*exp(-ar*ar)/r); +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp: // Wolf sum +pair_coul_streitz.cpp: // self energy: ionization + wolf sum +pair_coul_streitz.cpp: // two-body interaction +pair_coul_streitz.cpp: // Streitz-Mintmire Coulomb integrals +pair_coul_streitz.cpp: // Wolf Sum +pair_coul_streitz.cpp: // Forces +pair_coul_streitz.cpp: fpair = -forcecoul / r; +pair_coul_streitz.cpp: // Ewald Sum +pair_coul_streitz.cpp: // self ionizition energy, only on i atom +pair_coul_streitz.cpp: // two-body interaction +pair_coul_streitz.cpp: // Streitz-Mintmire Coulomb integrals +pair_coul_streitz.cpp: // Ewald: real-space +pair_coul_streitz.cpp: // Forces +pair_coul_streitz.cpp: fpair = -forcecoul / r; +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp: double rinv = 1.0/r; +pair_coul_streitz.cpp: double sm1 = 11.0/8.0; +pair_coul_streitz.cpp: double sm2 = 3.00/4.0; +pair_coul_streitz.cpp: double sm3 = 1.00/6.0; +pair_coul_streitz.cpp: double rcinv = 1.0/rc; +pair_coul_streitz.cpp: (2.0 + 7.0/6.0*zei*rc + 1.0/3.0*zei2*rc*rc)); +pair_coul_streitz.cpp: (2.0 + 7.0/6.0*zei*r + 1.0/3.0*zei2*r*r)) - fshift; +pair_coul_streitz.cpp: e1 = zei*zej4/((zei+zej)*(zei+zej)*(zei-zej)*(zei-zej)); +pair_coul_streitz.cpp: e2 = zej*zei4/((zei+zej)*(zei+zej)*(zej-zei)*(zej-zei)); +pair_coul_streitz.cpp: e3 = (3.0*zei2*zej4-zej6) / +pair_coul_streitz.cpp: e4 = (3.0*zej2*zei4-zei6) / +pair_coul_streitz.cpp: eshift = -exp2zirsh*(e1+e3/rc) - exp2zjrsh*(e2+e4/rc); +pair_coul_streitz.cpp: fshift = (exp2zirsh*(2.0*zei*(e1+e3/rc) + e3*rcinv2) +pair_coul_streitz.cpp: + exp2zjrsh*(2.0*zej*(e2+e4/rc) + e4*rcinv2)); +pair_coul_streitz.cpp: ci_fifj = -exp2zir*(e1+e3/r) - exp2zjr*(e2+e4/r) +pair_coul_streitz.cpp: dci_fifj = (exp2zir*(2.0*zei*(e1+e3/r) + e3*rinv2) + +pair_coul_streitz.cpp: exp2zjr*(2.0*zej*(e2+e4/r) + e4*rinv2)) - fshift; +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp: etmp1 = erfcr/r - erfcrc/rc; +pair_coul_streitz.cpp: ftmp1 = -erfcr/r/r - 2.0*a/MY_PIS*derfcr/r - dwoself; +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp: double rinv = 1.0/r; +pair_coul_streitz.cpp: double sm1 = 11.0/8.0; +pair_coul_streitz.cpp: double sm2 = 3.00/4.0; +pair_coul_streitz.cpp: double sm3 = 1.00/6.0; +pair_coul_streitz.cpp: zei2*(2.0 + 7.0/6.0*zei*r + 1.0/3.0*zei2*r*r)); +pair_coul_streitz.cpp: e1 = zei*zej4/((zei+zej)*(zei+zej)*(zei-zej)*(zei-zej)); +pair_coul_streitz.cpp: e2 = zej*zei4/((zei+zej)*(zei+zej)*(zej-zei)*(zej-zei)); +pair_coul_streitz.cpp: e3 = (3.0*zei2*zej4-zej6) / +pair_coul_streitz.cpp: e4 = (3.0*zej2*zei4-zei6) / +pair_coul_streitz.cpp: ci_fifj = -exp2zir*(e1+e3/r) - exp2zjr*(e2+e4/r); +pair_coul_streitz.cpp: dci_fifj = (exp2zir*(2.0*zei*(e1+e3/r) + e3*rinv2) +pair_coul_streitz.cpp: + exp2zjr*(2.0*zej*(e2+e4/r) + e4*rinv2)); +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_streitz.cpp: etmp4 = qqrd2e * 0.50*qi*qj/r; +pair_coul_streitz.cpp: ftmp4 = etmp4 * (erfcr + 2.0/MY_PIS*a*r*derfcr); +pair_coul_streitz.cpp: ftmp = ftmp3 - ftmp4/r; +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- +pair_coul_streitz.cpp:------------------------------------------------------------------------- */ +pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_coul_wolf.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_wolf.cpp: single_enable = 0; // NOTE: single() method below is not yet correct +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ +pair_coul_wolf.cpp: // self and shifted coulombic energy +pair_coul_wolf.cpp: e_shift = erfc(alf*cut_coul)/cut_coul; +pair_coul_wolf.cpp: f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / +pair_coul_wolf.cpp: // loop over neighbors of my atoms +pair_coul_wolf.cpp: e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e; +pair_coul_wolf.cpp: prefactor = qqrd2e*qtmp*q[j]/r; +pair_coul_wolf.cpp: dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; +pair_coul_wolf.cpp: fpair = forcecoul / rsq; +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp: error->all(FLERR,"Pair coul/wolf requires atom attribute q"); +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- +pair_coul_wolf.cpp:------------------------------------------------------------------------- */ +pair_coul_wolf.cpp: e_shift = erfc(alf*cut_coul) / cut_coul; +pair_coul_wolf.cpp: f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / +pair_coul_wolf.cpp: prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; +pair_coul_wolf.cpp: dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; +pair_coul_wolf.cpp: fforce = forcecoul / rsq; +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:// allocate space for static class instance variable and initialize it +pair.cpp:/* ---------------------------------------------------------------------- */ +pair.cpp: // pair_modify settingsx +pair.cpp: // KOKKOS per-fix data masks +pair.cpp:/* ---------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp: } else if (strcmp(arg[iarg],"table/disp") == 0) { +pair.cpp: } else if (strcmp(arg[iarg],"tabinner/disp") == 0) { +pair.cpp:/* ---------------------------------------------------------------------- */ +pair.cpp: // for manybody potentials +pair.cpp: // check if bonded exclusions could invalidate the neighbor list +pair.cpp: "bonds/angles/dihedrals and special_bond exclusions"); +pair.cpp: // I,I coeffs must be set +pair.cpp: // init_one() will check if I,J is set explicitly or inferred by mixing +pair.cpp: // style-specific initialization +pair.cpp: // call init_one() for each I,J +pair.cpp: // set cutsq for each I,J, used to neighbor +pair.cpp: // cutforce = max of all I,J cutoffs +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp: // generalize this error message if reinit() is used by more than fix adapt +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp: // linear lookup tables of length N = 2^ncoultablebits +pair.cpp: // stored value = value at lower edge of bin +pair.cpp: // d values = delta from lower edge to upper edge of bin +pair.cpp: egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); +pair.cpp: fgamma = 1.0 + (rsq_lookup.f/cut_coulsq)* +pair.cpp: force->kspace->dgamma(r/cut_coul); +pair.cpp: ctable[i] = qqrd2e/r; +pair.cpp: ftable[i] = qqrd2e/r * fgamma; +pair.cpp: etable[i] = qqrd2e/r * egamma; +pair.cpp: ftable[i] = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); +pair.cpp: etable[i] = qqrd2e/r * derfc; +pair.cpp: ptable[i] = qqrd2e/r; +pair.cpp: ftable[i] = qqrd2e/r * (fgamma - 1.0); +pair.cpp: etable[i] = qqrd2e/r * egamma; +pair.cpp: vtable[i] = qqrd2e/r * fgamma; +pair.cpp: ftable[i] = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2 - 1.0); +pair.cpp: etable[i] = qqrd2e/r * derfc; +pair.cpp: vtable[i] = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); +pair.cpp: rsw = (r - cut_respa[2])/(cut_respa[3] - cut_respa[2]); +pair.cpp: ftable[i] += qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw); +pair.cpp: ctable[i] = qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw); +pair.cpp: if (msmflag) ftable[i] = qqrd2e/r * fgamma; +pair.cpp: else ftable[i] = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); +pair.cpp: ctable[i] = qqrd2e/r; +pair.cpp: drtable[i] = 1.0/(rtable[i+1] - rtable[i]); +pair.cpp: // get the delta values for the last table entries +pair.cpp: // tables are connected periodically between 0 and ntablem1 +pair.cpp: drtable[ntablem1] = 1.0/(rtable[0] - rtable[ntablem1]); +pair.cpp: // get the correct delta values at itablemax +pair.cpp: // smallest r is in bin itablemin +pair.cpp: // largest r is in bin itablemax, which is itablemin-1, +pair.cpp: // or ntablem1 if itablemin=0 +pair.cpp: // deltas at itablemax only needed if corresponding rsq < cut*cut +pair.cpp: // if so, compute deltas between rsq and cut*cut +pair.cpp: egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); +pair.cpp: fgamma = 1.0 + (rsq_lookup.f/cut_coulsq)* +pair.cpp: force->kspace->dgamma(r/cut_coul); +pair.cpp: c_tmp = qqrd2e/r; +pair.cpp: f_tmp = qqrd2e/r * fgamma; +pair.cpp: e_tmp = qqrd2e/r * egamma; +pair.cpp: f_tmp = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); +pair.cpp: e_tmp = qqrd2e/r * derfc; +pair.cpp: p_tmp = qqrd2e/r; +pair.cpp: f_tmp = qqrd2e/r * (fgamma - 1.0); +pair.cpp: e_tmp = qqrd2e/r * egamma; +pair.cpp: v_tmp = qqrd2e/r * fgamma; +pair.cpp: f_tmp = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2 - 1.0); +pair.cpp: e_tmp = qqrd2e/r * derfc; +pair.cpp: v_tmp = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); +pair.cpp: rsw = (r - cut_respa[2])/(cut_respa[3] - cut_respa[2]); +pair.cpp: f_tmp += qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw); +pair.cpp: c_tmp = qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw); +pair.cpp: if (msmflag) f_tmp = qqrd2e/r * fgamma; +pair.cpp: else f_tmp = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); +pair.cpp: c_tmp = qqrd2e/r; +pair.cpp: drtable[itablemax] = 1.0/(rsq_lookup.f - rtable[itablemax]); +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp: ------------------------------------------------------------------------- */ +pair.cpp: // linear lookup tables of length N = 2^ndisptablebits +pair.cpp: // stored value = value at lower edge of bin +pair.cpp: // d values = delta from lower edge to upper edge of bin +pair.cpp: register double x2 = g2*rsq, a2 = 1.0/x2; +pair.cpp: drdisptable[i] = 1.0/(rdisptable[i+1] - rdisptable[i]); +pair.cpp: // get the delta values for the last table entries +pair.cpp: // tables are connected periodically between 0 and ntablem1 +pair.cpp: drdisptable[ntablem1] = 1.0/(rdisptable[0] - rdisptable[ntablem1]); +pair.cpp: // get the correct delta values at itablemax +pair.cpp: // smallest r is in bin itablemin +pair.cpp: // largest r is in bin itablemax, which is itablemin-1, +pair.cpp: // or ntablem1 if itablemin=0 +pair.cpp: // deltas at itablemax only needed if corresponding rsq < cut*cut +pair.cpp: // if so, compute deltas between rsq and cut*cut +pair.cpp: register double x2 = g2*rsq, a2 = 1.0/x2; +pair.cpp: drdisptable[itablemax] = 1.0/(rsq_lookup.f - rdisptable[itablemax]); +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp: ------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp: pow(sig1,3.0) * pow(sig2,3.0) / (pow(sig1,6.0) + pow(sig2,6.0))); +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp: return pow((0.5 * (pow(sig1,6.0) + pow(sig2,6.0))),1.0/6.0); +pair.cpp:/* ---------------------------------------------------------------------- */ +pair.cpp:/* ------------------------------------------------------------------- +pair.cpp:---------------------------------------------------------------------- */ +pair.cpp:/* ------------------------------------------------------------------- +pair.cpp:---------------------------------------------------------------------- */ +pair.cpp: // compact the list of active computes +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp: eflag_atom = eflag / 2; +pair.cpp: vflag_atom = vflag / 4; +pair.cpp: // reallocate per-atom arrays if necessary +pair.cpp: // zero accumulators +pair.cpp: // use force->newton instead of newton_pair +pair.cpp: // b/c some bonds/dihedrals call pair::ev_tally with pairwise info +pair.cpp: // if vflag_global = 2 and pair::compute() calls virial_fdotr_compute() +pair.cpp: // compute global virial via (F dot r) instead of via pairwise summation +pair.cpp: // unset other flags as appropriate +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp: ------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp: ------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp: ------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp: called by REAX/C potential, newton_pair is always on +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp: // sum over force on all particles including ghosts +pair.cpp: // neighbor includegroup flag is set +pair.cpp: // sum over force on initial nfirst particles and ghosts +pair.cpp: // prevent multiple calls to update the virial +pair.cpp: // when a hybrid pair style uses both a gpu and non-gpu pair style +pair.cpp: // or when respa is used with gpu pair styles +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp: write a table of pair potential energy/force vs distance to a file +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp: // parse arguments +pair.cpp: // open file in append mode +pair.cpp: // print header in format used by pair_style table +pair.cpp: // initialize potentials before evaluating pair potential +pair.cpp: // insures all pair coeffs are set and force constants +pair.cpp: // also initialize neighbor so that neighbor requests are processed +pair.cpp: // NOTE: might be safest to just do lmp->init() +pair.cpp: // if pair style = any of EAM, swap in dummy fp vector +pair.cpp: // if atom style defines charge, swap in dummy q vec +pair.cpp: // evaluate energy and force at each of N distances +pair.cpp: r = inner + (outer-inner) * i/(n-1); +pair.cpp: rsq = inner*inner + (outer*outer - inner*inner) * i/(n-1); +pair.cpp: // restore original vecs that were swapped in for +pair.cpp:/* ---------------------------------------------------------------------- +pair.cpp:------------------------------------------------------------------------- */ +pair.cpp: error->all(FLERR,"Bitmapped lookup tables require int/float be same size"); +pair.cpp: double required_range = outer*outer / pow(double(2),(double)nlowermin); +pair.cpp:/* ---------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_dpd.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- */ +pair_dpd.cpp: double dtinvsqrt = 1.0/sqrt(update->dt); +pair_dpd.cpp: // loop over neighbors of my atoms +pair_dpd.cpp: if (r < EPSILON) continue; // r can be 0.0 in DPD systems +pair_dpd.cpp: rinv = 1.0/r; +pair_dpd.cpp: wd = 1.0 - r/cut[itype][jtype]; +pair_dpd.cpp: // conservative force = a0 * wd +pair_dpd.cpp: // drag force = -gamma * wd^2 * (delx dot delv) / r +pair_dpd.cpp: // random force = sigma * wd * rnd * dtinvsqrt; +pair_dpd.cpp: // unshifted eng of conservative term: +pair_dpd.cpp: // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); +pair_dpd.cpp: // eng shifted to 0.0 at cutoff +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp: // initialize Marsaglia RNG with processor-unique seed +pair_dpd.cpp: // reset cutoffs that have been explicitly set +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp: // if newton off, forces between atoms ij will be double computed +pair_dpd.cpp: // using different random numbers +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp: // initialize Marsaglia RNG with processor-unique seed +pair_dpd.cpp: // same seed that pair_style command initially specified +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- +pair_dpd.cpp:------------------------------------------------------------------------- */ +pair_dpd.cpp:/* ---------------------------------------------------------------------- */ +pair_dpd.cpp: rinv = 1.0/r; +pair_dpd.cpp: wd = 1.0 - r/cut[itype][jtype]; +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- +pair_dpd_tstat.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_dpd_tstat.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- */ +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- */ +pair_dpd_tstat.cpp: // adjust sigma if target T is changing +pair_dpd_tstat.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +pair_dpd_tstat.cpp: double dtinvsqrt = 1.0/sqrt(update->dt); +pair_dpd_tstat.cpp: // loop over neighbors of my atoms +pair_dpd_tstat.cpp: if (r < EPSILON) continue; // r can be 0.0 in DPD systems +pair_dpd_tstat.cpp: rinv = 1.0/r; +pair_dpd_tstat.cpp: wd = 1.0 - r/cut[itype][jtype]; +pair_dpd_tstat.cpp: // drag force = -gamma * wd^2 * (delx dot delv) / r +pair_dpd_tstat.cpp: // random force = sigma * wd * rnd * dtinvsqrt; +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- +pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ +pair_dpd_tstat.cpp: // initialize Marsaglia RNG with processor-unique seed +pair_dpd_tstat.cpp: // reset cutoffs that have been explicitly set +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- +pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- +pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- +pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- +pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- +pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ +pair_dpd_tstat.cpp: // initialize Marsaglia RNG with processor-unique seed +pair_dpd_tstat.cpp: // same seed that pair_style command initially specified +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- +pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ +pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- +pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_gauss.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- */ +pair_gauss.cpp: // loop over neighbors of my atoms +pair_gauss.cpp: // define a Gaussian well to be occupied if +pair_gauss.cpp: // the site it interacts with is within the force maximum +pair_gauss.cpp: if (eflag_global && rsq < 0.5/b[itype][jtype]) occ++; +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp: // reset cutoffs that have been explicitly set +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp: double si = sqrt(0.5/fabs(b[i][i])); +pair_gauss.cpp: double sj = sqrt(0.5/fabs(b[j][j])); +pair_gauss.cpp: b[i][j] = 0.5 / (sij*sij); +pair_gauss.cpp: // Negative "a" values are useful for simulating repulsive particles. +pair_gauss.cpp: // If either of the particles is repulsive (a<0), then the +pair_gauss.cpp: // interaction between both is repulsive. +pair_gauss.cpp: // cutoff correction to energy +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- +pair_gauss.cpp:------------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- */ +pair_gauss.cpp:/* ---------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp: accumulate sub-style global/peratom energy/virial in hybrid +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: // if no_virial_fdotr_compute is set and global component of +pair_hybrid.cpp: // incoming vflag = 2, then +pair_hybrid.cpp: // reset vflag as if global component were 1 +pair_hybrid.cpp: // necessary since one or more sub-styles cannot compute virial as F dot r +pair_hybrid.cpp: if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; +pair_hybrid.cpp: // check if global component of incoming vflag = 2 +pair_hybrid.cpp: // if so, reset vflag passed to substyle as if it were 0 +pair_hybrid.cpp: // necessary so substyle will not invoke virial_fdotr_compute() +pair_hybrid.cpp: if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4; +pair_hybrid.cpp: // check if we are running with r-RESPA using the hybrid keyword +pair_hybrid.cpp: // invoke compute() unless compute flag is turned off or +pair_hybrid.cpp: // outerflag is set and sub-style has a compute_outer() method +pair_hybrid.cpp: // jump to next sub-style if r-RESPA does not want global accumulated data +pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: // delete old lists, since cannot just change settings +pair_hybrid.cpp: // allocate list of sub-styles as big as possibly needed if no extra args +pair_hybrid.cpp: // allocate each sub-style +pair_hybrid.cpp: // allocate uses suffix, but don't store suffix version in keywords, +pair_hybrid.cpp: // else syntax in coeff() will not match +pair_hybrid.cpp: // call settings() with set of args that are not pair style names +pair_hybrid.cpp: // use force->pair_map to determine which args these are +pair_hybrid.cpp: // multiple[i] = 1 to M if sub-style used multiple times, else 0 +pair_hybrid.cpp: // set pair flags from sub-style flags +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: // set comm_forward, comm_reverse, comm_reverse_off to max of any sub-style +pair_hybrid.cpp: // single_enable = 1 if any sub-style is set +pair_hybrid.cpp: // respa_enable = 1 if any sub-style is set +pair_hybrid.cpp: // manybody_flag = 1 if any sub-style is set +pair_hybrid.cpp: // no_virial_fdotr_compute = 1 if any sub-style is set +pair_hybrid.cpp: // ghostneigh = 1 if any sub-style is set +pair_hybrid.cpp: // ewaldflag, pppmflag, msmflag, dipoleflag, dispersionflag, tip4pflag = 1 +pair_hybrid.cpp: // if any sub-style is set +pair_hybrid.cpp: // compute_flag = 1 if any sub-style is set +pair_hybrid.cpp: // single_extra = min of all sub-style single_extra +pair_hybrid.cpp: // allocate svector +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: // 3rd arg = pair sub-style name +pair_hybrid.cpp: // 4th arg = pair sub-style index if name used multiple times +pair_hybrid.cpp: // allow for "none" as valid sub-style name +pair_hybrid.cpp: // move 1st/2nd args to 2nd/3rd args +pair_hybrid.cpp: // if multflag: move 1st/2nd args to 3rd/4th args +pair_hybrid.cpp: // just copy ptrs, since arg[] points into original input line +pair_hybrid.cpp: // invoke sub-style coeff() starting with 1st remaining arg +pair_hybrid.cpp: // if sub-style only allows one pair coeff call (with * * and type mapping) +pair_hybrid.cpp: // then unset setflag/map assigned to that style before setting it below +pair_hybrid.cpp: // in case pair coeff for this sub-style is being called for 2nd time +pair_hybrid.cpp: // set setflag and which type pairs map to which sub-style +pair_hybrid.cpp: // if sub-style is none: set hybrid setflag, wipe out map +pair_hybrid.cpp: // else: set hybrid setflag & map only if substyle setflag is set +pair_hybrid.cpp: // previous mappings are wiped out +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: // error if a sub-style is not used +pair_hybrid.cpp: // check if special_lj/special_coul overrides are compatible +pair_hybrid.cpp: // each sub-style makes its neighbor list request(s) +pair_hybrid.cpp: // create skip lists inside each pair neigh request +pair_hybrid.cpp: // any kind of list can have its skip flag set in this loop +pair_hybrid.cpp: // istyle = associated sub-style for the request +pair_hybrid.cpp: // allocate iskip and ijskip +pair_hybrid.cpp: // initialize so as to skip all pair types +pair_hybrid.cpp: // set ijskip = 0 if type pair matches any entry in sub-style map +pair_hybrid.cpp: // set ijskip = 0 if mixing will assign type pair to this sub-style +pair_hybrid.cpp: // will occur if type pair is currently unassigned +pair_hybrid.cpp: // and both I,I and J,J are assigned to single sub-style +pair_hybrid.cpp: // and sub-style for both I,I and J,J match istyle +pair_hybrid.cpp: // set iskip = 1 only if all ijskip for itype are 1 +pair_hybrid.cpp: // if any skipping occurs +pair_hybrid.cpp: // set request->skip and copy iskip and ijskip into request +pair_hybrid.cpp: // else delete iskip and ijskip +pair_hybrid.cpp: // no skipping if pair style assigned to all type pairs +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: // if I,J is not set explicitly: +pair_hybrid.cpp: // perform mixing only if I,I sub-style = J,J sub-style +pair_hybrid.cpp: // also require I,I and J,J are both assigned to single sub-style +pair_hybrid.cpp: // call init/mixing for all sub-styles of I,J +pair_hybrid.cpp: // set cutsq in sub-style just as Pair::init() does via call to init_one() +pair_hybrid.cpp: // set cutghost for I,J and J,I just as sub-style does +pair_hybrid.cpp: // sum tail corrections for I,J +pair_hybrid.cpp: // return max cutoff of all sub-styles assigned to I,J +pair_hybrid.cpp: // if no sub-styles assigned to I,J (pair_coeff none), cutmax = 0.0 returned +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: // each sub-style writes its settings, but no coeff info +pair_hybrid.cpp: // write out per style special settings, if present +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: // allocate list of sub-styles +pair_hybrid.cpp: // each sub-style is created via new_pair() +pair_hybrid.cpp: // each reads its settings, but no coeff info +pair_hybrid.cpp: // read back per style special settings, if present +pair_hybrid.cpp: // multiple[i] = 1 to M if sub-style used multiple times, else 0 +pair_hybrid.cpp: // set pair flags from sub-style flags +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: // copy substyle extra values into hybrid's svector +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: // if 1st keyword is pair, apply other keywords to one sub-style +pair_hybrid.cpp: // if 2nd keyword (after pair) is special: +pair_hybrid.cpp: // invoke modify_special() for the sub-style +pair_hybrid.cpp: // if 2nd keyword (after pair) is compute/tally: +pair_hybrid.cpp: // set flag to register USER-TALLY computes accordingly +pair_hybrid.cpp: if (iarg < narg && strcmp(arg[iarg],"compute/tally") == 0) { +pair_hybrid.cpp: error->all(FLERR,"Illegal pair_modify compute/tally command"); +pair_hybrid.cpp: } else error->all(FLERR,"Illegal pair_modify compute/tally command"); +pair_hybrid.cpp: // apply the remaining keywords to the base pair style itself and the +pair_hybrid.cpp: // sub-style except for "pair" and "special". +pair_hybrid.cpp: // the former is important for some keywords like "tail" or "compute" +pair_hybrid.cpp: // apply all keywords to pair hybrid itself and every sub-style +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp: if (strcmp(arg[0],"lj/coul") == 0) { +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid.cpp:/* ---------------------------------------------------------------------- +pair_hybrid.cpp:------------------------------------------------------------------------- */ +pair_hybrid_overlay.cpp:/* ---------------------------------------------------------------------- +pair_hybrid_overlay.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_hybrid_overlay.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_hybrid_overlay.cpp:------------------------------------------------------------------------- */ +pair_hybrid_overlay.cpp:/* ---------------------------------------------------------------------- */ +pair_hybrid_overlay.cpp:/* ---------------------------------------------------------------------- +pair_hybrid_overlay.cpp:------------------------------------------------------------------------- */ +pair_hybrid_overlay.cpp: // 3rd arg = pair sub-style name +pair_hybrid_overlay.cpp: // 4th arg = pair sub-style index if name used multiple times +pair_hybrid_overlay.cpp: // allow for "none" as valid sub-style name +pair_hybrid_overlay.cpp: // move 1st/2nd args to 2nd/3rd args +pair_hybrid_overlay.cpp: // if multflag: move 1st/2nd args to 3rd/4th args +pair_hybrid_overlay.cpp: // just copy ptrs, since arg[] points into original input line +pair_hybrid_overlay.cpp: // invoke sub-style coeff() starting with 1st remaining arg +pair_hybrid_overlay.cpp: // set setflag and which type pairs map to which sub-style +pair_hybrid_overlay.cpp: // if sub-style is none: set hybrid subflag, wipe out map +pair_hybrid_overlay.cpp: // else: set hybrid setflag & map only if substyle setflag is set +pair_hybrid_overlay.cpp: // if sub-style is new for type pair, add as multiple mapping +pair_hybrid_overlay.cpp: // if sub-style exists for type pair, don't add, just update coeffs +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj96_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj96_cut.cpp: // loop over neighbors of my atoms +pair_lj96_cut.cpp: r2inv = 1.0/rsq; +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj96_cut.cpp: // loop over neighbors of my atoms +pair_lj96_cut.cpp: r2inv = 1.0/rsq; +pair_lj96_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj96_cut.cpp: // loop over neighbors of my atoms +pair_lj96_cut.cpp: r2inv = 1.0/rsq; +pair_lj96_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; +pair_lj96_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj96_cut.cpp: // loop over neighbors of my atoms +pair_lj96_cut.cpp: r2inv = 1.0/rsq; +pair_lj96_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; +pair_lj96_cut.cpp: r2inv = 1.0/rsq; +pair_lj96_cut.cpp: r2inv = 1.0/rsq; +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp: // reset cutoffs that have been explicitly set +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp: // request regular or rRESPA neighbor lists +pair_lj96_cut.cpp: // set rRESPA cutoffs +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp: double ratio = sigma[i][j] / cut[i][j]; +pair_lj96_cut.cpp: // check interior rRESPA cutoff +pair_lj96_cut.cpp: // compute I,J contribution to long-range tail correction +pair_lj96_cut.cpp: // count total # of atoms of type I and J via Allreduce +pair_lj96_cut.cpp: sig6 * (sig3 - 2.0*rc3) / (6.0*rc6); +pair_lj96_cut.cpp: sig6 * (3.0*sig3 - 4.0*rc3) / (6.0*rc6); +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj96_cut.cpp:------------------------------------------------------------------------- */ +pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj96_cut.cpp: r2inv = 1.0/rsq; +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- +pair_lj_cubic.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj_cubic.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj_cubic.cpp:------------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- +pair_lj_cubic.cpp:------------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cubic.cpp: // loop over neighbors of my atoms +pair_lj_cubic.cpp: r2inv = 1.0/rsq; +pair_lj_cubic.cpp: t = (r - cut_inner[itype][jtype])/rmin; +pair_lj_cubic.cpp: forcelj = epsilon[itype][jtype]*(-DPHIDS + A3*t*t/2.0)*r/rmin; +pair_lj_cubic.cpp: (PHIS + DPHIDS*t - A3*t*t*t/6.0); +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- +pair_lj_cubic.cpp:------------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- +pair_lj_cubic.cpp:------------------------------------------------------------------------- */ +pair_lj_cubic.cpp: // reset cutoffs that have been explicitly set +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- +pair_lj_cubic.cpp:------------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- +pair_lj_cubic.cpp:------------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- +pair_lj_cubic.cpp:------------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- +pair_lj_cubic.cpp:------------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- +pair_lj_cubic.cpp:------------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- +pair_lj_cubic.cpp:------------------------------------------------------------------------- */ +pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cubic.cpp: r2inv = 1.0/rsq; +pair_lj_cubic.cpp: t = (r - cut_inner[itype][jtype])/rmin; +pair_lj_cubic.cpp: forcelj = epsilon[itype][jtype]*(-DPHIDS + A3*t*t/2.0)*r/rmin; +pair_lj_cubic.cpp: (PHIS + DPHIDS*t - A3*t*t*t/6.0); +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj_cut_coul_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp: // loop over neighbors of my atoms +pair_lj_cut_coul_cut.cpp: r2inv = 1.0/rsq; +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp: // reset cutoffs that have been explicitly set +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp: error->all(FLERR,"Pair style lj/cut/coul/cut requires atom attribute q"); +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp: double ratio = sigma[i][j] / cut_lj[i][j]; +pair_lj_cut_coul_cut.cpp: // compute I,J contribution to long-range tail correction +pair_lj_cut_coul_cut.cpp: // count total # of atoms of type I and J via Allreduce +pair_lj_cut_coul_cut.cpp: sig6 * (sig6 - 3.0*rc6) / (9.0*rc9); +pair_lj_cut_coul_cut.cpp: sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9); +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_cut.cpp: r2inv = 1.0/rsq; +pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_debye.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj_cut_coul_debye.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj_cut_coul_debye.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_debye.cpp: // loop over neighbors of my atoms +pair_lj_cut_coul_debye.cpp: r2inv = 1.0/rsq; +pair_lj_cut_coul_debye.cpp: rinv = 1.0/r; +pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_debye.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_debye.cpp: // reset cutoffs that were previously set from data file +pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_debye.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_debye.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_debye.cpp: r2inv = 1.0/rsq; +pair_lj_cut_coul_debye.cpp: rinv = 1.0/r; +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj_cut_coul_dsf.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp: // loop over neighbors of my atoms +pair_lj_cut_coul_dsf.cpp: double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; +pair_lj_cut_coul_dsf.cpp: r2inv = 1.0/rsq; +pair_lj_cut_coul_dsf.cpp: prefactor = qqrd2e*qtmp*q[j]/r; +pair_lj_cut_coul_dsf.cpp: t = 1.0 / (1.0 + EWALD_P*alpha*r); +pair_lj_cut_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp: // reset cutoffs that have been explicitly set +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp: error->all(FLERR,"Pair style lj/cut/coul/dsf requires atom attribute q"); +pair_lj_cut_coul_dsf.cpp: f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); +pair_lj_cut_coul_dsf.cpp: e_shift = erfcc/cut_coul - f_shift*cut_coul; +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp: double ratio = sigma[i][j] / cut_lj[i][j]; +pair_lj_cut_coul_dsf.cpp: // compute I,J contribution to long-range tail correction +pair_lj_cut_coul_dsf.cpp: // count total # of atoms of type I and J via Allreduce +pair_lj_cut_coul_dsf.cpp: sig6 * (sig6 - 3.0*rc6) / (9.0*rc9); +pair_lj_cut_coul_dsf.cpp: sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9); +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut_coul_dsf.cpp: r2inv = 1.0/rsq; +pair_lj_cut_coul_dsf.cpp: prefactor = factor_coul * force->qqrd2e * atom->q[i]*atom->q[j]/r; +pair_lj_cut_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + +pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut.cpp: // loop over neighbors of my atoms +pair_lj_cut.cpp: r2inv = 1.0/rsq; +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut.cpp: // loop over neighbors of my atoms +pair_lj_cut.cpp: r2inv = 1.0/rsq; +pair_lj_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut.cpp: // loop over neighbors of my atoms +pair_lj_cut.cpp: r2inv = 1.0/rsq; +pair_lj_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; +pair_lj_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut.cpp: // loop over neighbors of my atoms +pair_lj_cut.cpp: r2inv = 1.0/rsq; +pair_lj_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; +pair_lj_cut.cpp: r2inv = 1.0/rsq; +pair_lj_cut.cpp: r2inv = 1.0/rsq; +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp: // reset cutoffs that have been explicitly set +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp: // request regular or rRESPA neighbor lists +pair_lj_cut.cpp: // set rRESPA cutoffs +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp: double ratio = sigma[i][j] / cut[i][j]; +pair_lj_cut.cpp: // check interior rRESPA cutoff +pair_lj_cut.cpp: // compute I,J contribution to long-range tail correction +pair_lj_cut.cpp: // count total # of atoms of type I and J via Allreduce +pair_lj_cut.cpp: sig6 * (sig6 - 3.0*rc6) / (9.0*rc9); +pair_lj_cut.cpp: sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9); +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- +pair_lj_cut.cpp:------------------------------------------------------------------------- */ +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_cut.cpp: r2inv = 1.0/rsq; +pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj_expand.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_expand.cpp: // loop over neighbors of my atoms +pair_lj_expand.cpp: r2inv = 1.0/rshiftsq; +pair_lj_expand.cpp: fpair = factor_lj*forcelj/rshift/r; +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp: // reset cutoffs that have been explicitly set +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp: // always mix shift arithmetically +pair_lj_expand.cpp: double ratio = sigma[i][j] / cut[i][j]; +pair_lj_expand.cpp: // compute I,J contribution to long-range tail correction +pair_lj_expand.cpp: // count total # of atoms of type I and J via Allreduce +pair_lj_expand.cpp: ((1.0/9.0 + 2.0*shift1/(10.0*rc1) + shift2/(11.0*rc2))*sig6/rc9 - +pair_lj_expand.cpp: (1.0/3.0 + 2.0*shift1/(4.0*rc1) + shift2/(5.0*rc2))/rc3); +pair_lj_expand.cpp: ((1.0/9.0 + 3.0*shift1/(10.0*rc1) + +pair_lj_expand.cpp: 3.0*shift2/(11.0*rc2) + shift3/(12.0*rc3))*2.0*sig6/rc9 - +pair_lj_expand.cpp: (1.0/3.0 + 3.0*shift1/(4.0*rc1) + +pair_lj_expand.cpp: 3.0*shift2/(5.0*rc2) + shift3/(6.0*rc3))/rc3); +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- +pair_lj_expand.cpp:------------------------------------------------------------------------- */ +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_expand.cpp: r2inv = 1.0/rshiftsq; +pair_lj_expand.cpp: fforce = factor_lj*forcelj/rshift/r; +pair_lj_expand.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj_gromacs_coul_gromacs.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp: // loop over neighbors of my atoms +pair_lj_gromacs_coul_gromacs.cpp: r2inv = 1.0/rsq; +pair_lj_gromacs_coul_gromacs.cpp: // skip if qi or qj = 0.0 since this potential may be used as +pair_lj_gromacs_coul_gromacs.cpp: // coarse-grain model with many uncharged atoms +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp: "Pair style lj/gromacs/coul/gromacs requires atom attribute q"); +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp: double r6inv = 1.0/pow(cut_lj,6.0); +pair_lj_gromacs_coul_gromacs.cpp: double r8inv = 1.0/pow(cut_lj,8.0); +pair_lj_gromacs_coul_gromacs.cpp: double t2inv = 1.0/(t*t); +pair_lj_gromacs_coul_gromacs.cpp: double t3inv = t2inv/t; +pair_lj_gromacs_coul_gromacs.cpp: double t3 = 1.0/t3inv; +pair_lj_gromacs_coul_gromacs.cpp: double c6 = r6inv - t3*(6.0*a6/3.0 + 6.0*b6*t/4.0); +pair_lj_gromacs_coul_gromacs.cpp: double c12 = r6inv*r6inv - t3*(12.0*a12/3.0 + 12.0*b12*t/4.0); +pair_lj_gromacs_coul_gromacs.cpp: ljsw3[i][j] = -lj3[i][j]*12.0*a12/3.0 + lj4[i][j]*6.0*a6/3.0; +pair_lj_gromacs_coul_gromacs.cpp: ljsw4[i][j] = -lj3[i][j]*12.0*b12/4.0 + lj4[i][j]*6.0*b6/4.0; +pair_lj_gromacs_coul_gromacs.cpp: double r3inv = 1.0/pow(cut_coul,3.0); +pair_lj_gromacs_coul_gromacs.cpp: t2inv = 1.0/(t*t); +pair_lj_gromacs_coul_gromacs.cpp: t3inv = t2inv/t; +pair_lj_gromacs_coul_gromacs.cpp: coulsw3 = -a1/3.0; +pair_lj_gromacs_coul_gromacs.cpp: coulsw4 = -b1/4.0; +pair_lj_gromacs_coul_gromacs.cpp: coulsw5 = 1.0/cut_coul - t*t*t*(a1/3.0 + b1*t/4.0); +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_gromacs_coul_gromacs.cpp: r2inv = 1.0/rsq; +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj_gromacs.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_gromacs.cpp: // loop over neighbors of my atoms +pair_lj_gromacs.cpp: r2inv = 1.0/rsq; +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp: // reset cutoffs that have been explicitly set +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp: double r6inv = 1.0/pow(cut[i][j],6.0); +pair_lj_gromacs.cpp: double r8inv = 1.0/pow(cut[i][j],8.0); +pair_lj_gromacs.cpp: double t2inv = 1.0/(t*t); +pair_lj_gromacs.cpp: double t3inv = t2inv/t; +pair_lj_gromacs.cpp: double t3 = 1.0/t3inv; +pair_lj_gromacs.cpp: double c6 = r6inv - t3*(6.0*a6/3.0 + 6.0*b6*t/4.0); +pair_lj_gromacs.cpp: double c12 = r6inv*r6inv - t3*(12.0*a12/3.0 + 12.0*b12*t/4.0); +pair_lj_gromacs.cpp: ljsw3[i][j] = -lj3[i][j]*12.0*a12/3.0 + lj4[i][j]*6.0*a6/3.0; +pair_lj_gromacs.cpp: ljsw4[i][j] = -lj3[i][j]*12.0*b12/4.0 + lj4[i][j]*6.0*b6/4.0; +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- +pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ +pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_gromacs.cpp: r2inv = 1.0/rsq; +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj_smooth.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_smooth.cpp: // loop over neighbors of my atoms +pair_lj_smooth.cpp: r2inv = 1.0/rsq; +pair_lj_smooth.cpp: ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - +pair_lj_smooth.cpp: ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp: // reset cutoffs that have been explicitly set +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp: double r6inv = 1.0/pow(cut_inner[i][j],6.0); +pair_lj_smooth.cpp: double ratio = sigma[i][j] / cut_inner[i][j]; +pair_lj_smooth.cpp: ljsw1[i][j] = r6inv*(lj1[i][j]*r6inv-lj2[i][j]) / cut_inner[i][j]; +pair_lj_smooth.cpp: ljsw2[i][j] = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) / +pair_lj_smooth.cpp: ljsw3[i][j] = -(3.0/tsq) * (ljsw1[i][j] + 2.0/3.0*ljsw2[i][j]*t); +pair_lj_smooth.cpp: ljsw4[i][j] = -1.0/(3.0*tsq) * (ljsw2[i][j] + 2.0*ljsw3[i][j]*t); +pair_lj_smooth.cpp: offset[i][j] = ljsw0[i][j] - ljsw1[i][j]*t - ljsw2[i][j]*tsq/2.0 - +pair_lj_smooth.cpp: ljsw3[i][j]*tsq*t/3.0 - ljsw4[i][j]*tsq*tsq/4.0; +pair_lj_smooth.cpp: double ratio = sigma[i][j] / cut_inner[i][j]; +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_smooth.cpp: r2inv = 1.0/rsq; +pair_lj_smooth.cpp: ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - +pair_lj_smooth.cpp: ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth_linear.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_lj_smooth_linear.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp: // loop over neighbors of my atoms +pair_lj_smooth_linear.cpp: r2inv = 1.0/rsq; +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp: // reset cutoffs that have been explicitly set +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp: double cutinv = 1.0/cut[i][j]; +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- +pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- */ +pair_lj_smooth_linear.cpp: r2inv = 1.0/rsq; +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_mie_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_mie_cut.cpp: // loop over neighbors of my atoms +pair_mie_cut.cpp: r2inv = 1.0/rsq; +pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); +pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_mie_cut.cpp: // loop over neighbors of my atoms +pair_mie_cut.cpp: r2inv = 1.0/rsq; +pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); +pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); +pair_mie_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_mie_cut.cpp: // loop over neighbors of my atoms +pair_mie_cut.cpp: r2inv = 1.0/rsq; +pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); +pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); +pair_mie_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; +pair_mie_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_mie_cut.cpp: // loop over neighbors of my atoms +pair_mie_cut.cpp: r2inv = 1.0/rsq; +pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); +pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); +pair_mie_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; +pair_mie_cut.cpp: r2inv = 1.0/rsq; +pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); +pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); +pair_mie_cut.cpp: r2inv = 1.0/rsq; +pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); +pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp: // reset cutoffs that have been explicitly set +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp: // request regular or rRESPA neighbor lists +pair_mie_cut.cpp: // set rRESPA cutoffs +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp: Cmie[i][j] = (gamR[i][j]/(gamR[i][j]-gamA[i][j]) * +pair_mie_cut.cpp: pow((gamR[i][j]/gamA[i][j]), +pair_mie_cut.cpp: (gamA[i][j]/(gamR[i][j]-gamA[i][j])))); +pair_mie_cut.cpp: double ratio = sigma[i][j] / cut[i][j]; +pair_mie_cut.cpp: // check interior rRESPA cutoff +pair_mie_cut.cpp: // compute I,J contribution to long-range tail correction +pair_mie_cut.cpp: // count total # of atoms of type I and J via Allreduce +pair_mie_cut.cpp: (siggamR/((gamR[i][j]-3.0)*rcgamR)-siggamA/((gamA[i][j]-3.0)*rcgamA)); +pair_mie_cut.cpp: ptail_ij = Cmie[i][j]*2.0*MY_PI*all[0]*all[1]*epsilon[i][j]/3.0* +pair_mie_cut.cpp: ((gamR[i][j]/(gamR[i][j]-3.0))*siggamR/rcgamR- +pair_mie_cut.cpp: (gamA[i][j]/(gamA[i][j]-3.0))*siggamA/rcgamA); +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- +pair_mie_cut.cpp:------------------------------------------------------------------------- */ +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_mie_cut.cpp: r2inv = 1.0/rsq; +pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); +pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); +pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_morse.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- */ +pair_morse.cpp: // loop over neighbors of my atoms +pair_morse.cpp: fpair = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r; +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp: // reset cutoffs that have been explicitly set +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- +pair_morse.cpp:------------------------------------------------------------------------- */ +pair_morse.cpp:/* ---------------------------------------------------------------------- */ +pair_morse.cpp: fforce = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r; +pair_morse.cpp:/* ---------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_soft.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- */ +pair_soft.cpp: // loop over neighbors of my atoms +pair_soft.cpp: arg = MY_PI*r/cut[itype][jtype]; +pair_soft.cpp: sin(arg) * MY_PI/cut[itype][jtype]/r; +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp: // reset cutoffs that have been explicitly set +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp: // always mix prefactors geometrically +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- +pair_soft.cpp:------------------------------------------------------------------------- */ +pair_soft.cpp:/* ---------------------------------------------------------------------- */ +pair_soft.cpp: arg = MY_PI*r/cut[itype][jtype]; +pair_soft.cpp: sin(arg) * MY_PI/cut[itype][jtype]/r; +pair_soft.cpp:/* ---------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- +pair_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_spin.cpp:------------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- */ +pair_spin.cpp: // Pair spin computations +pair_spin.cpp: // Loop over neighbors of my itoms +pair_spin.cpp: //Loop on Neighbors +pair_spin.cpp: rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance +pair_spin.cpp: rd = sqrt(rsq); //Inter-atomic distance +pair_spin.cpp: //Exchange interaction +pair_spin.cpp: //DM interaction +pair_spin.cpp: //ME interaction +pair_spin.cpp:/* ---------------------------------------------------------------------- */ +pair_spin.cpp: ra = rsq/J_3[itype][jtype]/J_3[itype][jtype]; +pair_spin.cpp:/* ---------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- */ +pair_spin.cpp: inorm = 1.0/sqrt(rx*rx+ry*ry+rz*rz); +pair_spin.cpp: // printf("test val fmi=%g, fmj=%g \n",fmi[2],fmj[2]); +pair_spin.cpp:/* ---------------------------------------------------------------------- +pair_spin.cpp:------------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- +pair_spin.cpp:------------------------------------------------------------------------- */ +pair_spin.cpp: error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); +pair_spin.cpp: // reset cutoffs that have been explicitly set +pair_spin.cpp:/* ---------------------------------------------------------------------- +pair_spin.cpp:------------------------------------------------------------------------- */ +pair_spin.cpp: double hbar = force->hplanck/MY_2PI; +pair_spin.cpp: J1 /= hbar; +pair_spin.cpp: double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz); +pair_spin.cpp: double hbar = force->hplanck/MY_2PI; +pair_spin.cpp: dm /= hbar; +pair_spin.cpp: double inorm = 1.0/(mex*mex+mey*mey+mez*mez); +pair_spin.cpp: double hbar = force->hplanck/MY_2PI; +pair_spin.cpp: me /= hbar; +pair_spin.cpp: //Check if Jex [][] still works for Ferrimagnetic exchange +pair_spin.cpp:/* ---------------------------------------------------------------------- +pair_spin.cpp:------------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- +pair_spin.cpp:------------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- +pair_spin.cpp:------------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- +pair_spin.cpp:------------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- +pair_spin.cpp:------------------------------------------------------------------------- */ +pair_spin.cpp:/* ---------------------------------------------------------------------- +pair_spin.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_table.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- */ +pair_table.cpp: // loop over neighbors of my atoms +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp: // new settings +pair_table.cpp: // optional keywords +pair_table.cpp: // assert the tabulation is compatible with a specific long-range solver +pair_table.cpp: // delete old tables, since cannot just change settings +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp: // set table cutoff +pair_table.cpp: // error check on table parameters +pair_table.cpp: // insure cutoff is within table +pair_table.cpp: // for BITMAP tables, file values can be in non-ascending order +pair_table.cpp: // match = 1 if don't need to spline read-in tables +pair_table.cpp: // this is only the case if r values needed by final tables +pair_table.cpp: // exactly match r values read from file +pair_table.cpp: // for tabstyle SPLINE, always need to build spline tables +pair_table.cpp: // spline read-in values and compute r,e,f vectors within table +pair_table.cpp: // store ptr to table in tabindex +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp: // open file +pair_table.cpp: // loop until section found with matching keyword +pair_table.cpp: if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line +pair_table.cpp: if (line[0] == '#') continue; // comment +pair_table.cpp: if (strcmp(word,keyword) == 0) break; // matching keyword +pair_table.cpp: fgets(line,MAXLINE,fp); // no match, skip section +pair_table.cpp: // read args on 2nd line of section +pair_table.cpp: // allocate table arrays for file values +pair_table.cpp: // setup bitmap parameters for table to read in +pair_table.cpp: // read r,e,f table values from file +pair_table.cpp: // if rflag set, compute r +pair_table.cpp: // if rflag not set, use r from file +pair_table.cpp: rnew = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1); +pair_table.cpp: (tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1); +pair_table.cpp: if (tb->rflag && fabs(rnew-rfile)/rfile > EPSILONR) rerror++; +pair_table.cpp: // close file +pair_table.cpp: // warn if force != dE/dr at any point that is not an inflection point +pair_table.cpp: // check via secant approximation to dE/dr +pair_table.cpp: // skip two end points since do not have surrounding secants +pair_table.cpp: // inflection point is where curvature changes sign +pair_table.cpp: fleft = - (e-eprev) / (r-rprev); +pair_table.cpp: fright = - (enext-e) / (rnext-r); +pair_table.cpp: //printf("Values %d: %g %g %g\n",i,r,e,f); +pair_table.cpp: //printf(" secant %d %d %g: %g %g %g\n",i,ferror,r,fleft,fright,f); +pair_table.cpp: sprintf(str,"%d of %d force values in table are inconsistent with -dE/dr.\n" +pair_table.cpp: // warn if re-computed distance values differ from file values +pair_table.cpp: // warn if data was read incompletely, e.g. columns were missing +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp: tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]); +pair_table.cpp: tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp: format of line: N value R/RSQ/BITMAP lo hi FPRIME fplo fphi +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp: // inner = inner table bound +pair_table.cpp: // cut = outer table bound +pair_table.cpp: // delta = table spacing in rsq for N-1 bins +pair_table.cpp: tb->delta = (tb->cut*tb->cut - tb->innersq) / tlm1; +pair_table.cpp: tb->invdelta = 1.0/tb->delta; +pair_table.cpp: // direct lookup tables +pair_table.cpp: // N-1 evenly spaced bins in rsq from inner to cut +pair_table.cpp: // e,f = value at midpt of bin +pair_table.cpp: // e,f are N-1 in length since store 1 value at bin midpt +pair_table.cpp: // f is converted to f/r when stored in f[i] +pair_table.cpp: // e,f are never a match to read-in values, always computed via spline interp +pair_table.cpp: tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; +pair_table.cpp: // linear tables +pair_table.cpp: // N-1 evenly spaced bins in rsq from inner to cut +pair_table.cpp: // rsq,e,f = value at lower edge of bin +pair_table.cpp: // de,df values = delta from lower edge to upper edge of bin +pair_table.cpp: // rsq,e,f are N in length so de,df arrays can compute difference +pair_table.cpp: // f is converted to f/r when stored in f[i] +pair_table.cpp: // e,f can match read-in values, else compute via spline interp +pair_table.cpp: tb->f[i] = tb->ffile[i]/r; +pair_table.cpp: tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; +pair_table.cpp: // cubic spline tables +pair_table.cpp: // N-1 evenly spaced bins in rsq from inner to cut +pair_table.cpp: // rsq,e,f = value at lower edge of bin +pair_table.cpp: // e2,f2 = spline coefficient for each bin +pair_table.cpp: // rsq,e,f,e2,f2 are N in length so have N-1 spline bins +pair_table.cpp: // f is converted to f/r after e is splined +pair_table.cpp: // e,f can match read-in values, else compute via spline interp +pair_table.cpp: tb->deltasq6 = tb->delta*tb->delta / 6.0; +pair_table.cpp: tb->f[i] = tb->ffile[i]/r; +pair_table.cpp: // ep0,epn = dh/dg at inner and at cut +pair_table.cpp: // h(r) = e(r) and g(r) = r^2 +pair_table.cpp: // dh/dg = (de/dr) / 2r = -f/2r +pair_table.cpp: double ep0 = - tb->f[0] / (2.0 * sqrt(tb->innersq)); +pair_table.cpp: double epn = - tb->f[tlm1] / (2.0 * tb->cut); +pair_table.cpp: // fp0,fpn = dh/dg at inner and at cut +pair_table.cpp: // h(r) = f(r)/r and g(r) = r^2 +pair_table.cpp: // dh/dg = (1/r df/dr - f/r^2) / 2r +pair_table.cpp: // dh/dg in secant approx = (f(r2)/r2 - f(r1)/r1) / (g(r2) - g(r1)) +pair_table.cpp: if (tb->fpflag) fp0 = (tb->fplo/sqrt(tb->innersq) - tb->f[0]/tb->innersq) / +pair_table.cpp: fp0 = (splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq2)) / +pair_table.cpp: sqrt(rsq2) - tb->f[0] / sqrt(rsq1)) / (secant_factor*tb->delta); +pair_table.cpp: (tb->fphi/tb->cut - tb->f[tlm1]/(tb->cut*tb->cut)) / (2.0 * tb->cut); +pair_table.cpp: fpn = (tb->f[tlm1] / sqrt(rsq2) - +pair_table.cpp: splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq1)) / +pair_table.cpp: sqrt(rsq1)) / (secant_factor*tb->delta); +pair_table.cpp: for (int i = 0; i < tablength; i++) tb->f[i] /= sqrt(tb->rsq[i]); +pair_table.cpp: // bitmapped linear tables +pair_table.cpp: // 2^N bins from inner to cut, spaced in bitmapped manner +pair_table.cpp: // f is converted to f/r when stored in f[i] +pair_table.cpp: // e,f can match read-in values, else compute via spline interp +pair_table.cpp: // linear lookup tables of length ntable = 2^n +pair_table.cpp: // stored value = value at lower edge of bin +pair_table.cpp: tb->f[i] = tb->ffile[i]/r; +pair_table.cpp: tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; +pair_table.cpp: tb->drsq[i] = 1.0/(tb->rsq[i+1] - tb->rsq[i]); +pair_table.cpp: // get the delta values for the last table entries +pair_table.cpp: // tables are connected periodically between 0 and ntablem1 +pair_table.cpp: tb->drsq[ntablem1] = 1.0/(tb->rsq[0] - tb->rsq[ntablem1]); +pair_table.cpp: // get the correct delta values at itablemax +pair_table.cpp: // smallest r is in bin itablemin +pair_table.cpp: // largest r is in bin itablemax, which is itablemin-1, +pair_table.cpp: // or ntablem1 if itablemin=0 +pair_table.cpp: // deltas at itablemax only needed if corresponding rsq < cut*cut +pair_table.cpp: // if so, compute deltas between rsq and cut*cut +pair_table.cpp: // if tb->match, data at cut*cut is unavailable, so we'll take +pair_table.cpp: // deltas at itablemax-1 as a good approximation +pair_table.cpp: f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; +pair_table.cpp: tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]); +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp: u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); +pair_table.cpp: sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); +pair_table.cpp: y2[i] = (sig-1.0) / p; +pair_table.cpp: u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); +pair_table.cpp: u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; +pair_table.cpp: un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); +pair_table.cpp: y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); +pair_table.cpp:/* ---------------------------------------------------------------------- */ +pair_table.cpp: a = (xa[khi]-x) / h; +pair_table.cpp: b = (x-xa[klo]) / h; +pair_table.cpp: ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- */ +pair_table.cpp:/* ---------------------------------------------------------------------- +pair_table.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_yukawa.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- */ +pair_yukawa.cpp: // loop over neighbors of my atoms +pair_yukawa.cpp: r2inv = 1.0/rsq; +pair_yukawa.cpp: rinv = 1.0/r; +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp: // reset cutoffs that have been explicitly set +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp: offset[i][j] = a[i][j] * screening / cut[i][j]; +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- +pair_yukawa.cpp:------------------------------------------------------------------------- */ +pair_yukawa.cpp:/* ---------------------------------------------------------------------- */ +pair_yukawa.cpp: r2inv = 1.0/rsq; +pair_yukawa.cpp: rinv = 1.0/r; +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_zbl.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp:// From J.F. Zeigler, J. P. Biersack and U. Littmark, +pair_zbl.cpp:// "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985. +pair_zbl.cpp:/* ---------------------------------------------------------------------- */ +pair_zbl.cpp:/* ---------------------------------------------------------------------- */ +pair_zbl.cpp:/* ---------------------------------------------------------------------- */ +pair_zbl.cpp: // loop over neighbors of my atoms +pair_zbl.cpp: fpair *= -1.0/r; +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp: // set flag for each i-j pair +pair_zbl.cpp: // set z-parameter only for i-i pairs +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp:/* ---------------------------------------------------------------------- */ +pair_zbl.cpp: fforce *= -1.0/r; +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp: double rinv = 1.0/r; +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp: double rinv = 1.0/r; +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp: double rinv = 1.0/r; +pair_zbl.cpp:/* ---------------------------------------------------------------------- +pair_zbl.cpp:------------------------------------------------------------------------- */ +pair_zbl.cpp: double ainv = (pow(zi,pzbl) + pow(zj,pzbl))/(a0*force->angstrom); +pair_zbl.cpp: // e = t^3 (sw3 + sw4*t) + sw5 +pair_zbl.cpp: // = A/3*t^3 + B/4*t^4 + C +pair_zbl.cpp: // sw3 = A/3 +pair_zbl.cpp: // sw4 = B/4 +pair_zbl.cpp: // sw5 = C +pair_zbl.cpp: // dedr = t^2 (sw1 + sw2*t) +pair_zbl.cpp: // = A*t^2 + B*t^3 +pair_zbl.cpp: // sw1 = A +pair_zbl.cpp: // sw2 = B +pair_zbl.cpp: // de2dr2 = 2*A*t + 3*B*t^2 +pair_zbl.cpp: // Require that at t = tc: +pair_zbl.cpp: // e = -Fc +pair_zbl.cpp: // dedr = -Fc' +pair_zbl.cpp: // d2edr2 = -Fc'' +pair_zbl.cpp: // Hence: +pair_zbl.cpp: // A = (-3Fc' + tc*Fc'')/tc^2 +pair_zbl.cpp: // B = ( 2Fc' - tc*Fc'')/tc^3 +pair_zbl.cpp: // C = -Fc + tc/2*Fc' - tc^2/12*Fc'' +pair_zbl.cpp: double swa = (-3.0*fcp + tc*fcpp)/(tc*tc); +pair_zbl.cpp: double swb = ( 2.0*fcp - tc*fcpp)/(tc*tc*tc); +pair_zbl.cpp: double swc = -fc + (tc/2.0)*fcp - (tc*tc/12.0)*fcpp; +pair_zbl.cpp: sw3[i][j] = swa/3.0; +pair_zbl.cpp: sw4[i][j] = swb/4.0; +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +pair_zero.cpp: http://lammps.sandia.gov, Sandia National Laboratories +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp: // reset cutoffs that have been explicitly set +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +pair_zero.cpp:/* ---------------------------------------------------------------------- +pair_zero.cpp:------------------------------------------------------------------------- */ +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +procmap.cpp: http://lammps.sandia.gov, Sandia National Laboratories +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp:enum{MULTIPLE}; // same as in Comm +procmap.cpp:/* ---------------------------------------------------------------------- */ +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: // factors = list of all possible 3 factors of processor count +procmap.cpp: // constrain by 2d, user request, other partition +procmap.cpp: // user/other constraints make failure possible +procmap.cpp: // select best set of 3 factors based on surface area of proc sub-domains +procmap.cpp: // clean-up +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: // nfactors = list of all possible 3 factors of node count +procmap.cpp: // constrain by 2d +procmap.cpp: int nnpossible = factor(nprocs/ncores,NULL); +procmap.cpp: nnpossible = factor(nprocs/ncores,nfactors); +procmap.cpp: // cfactors = list of all possible 3 factors of core count +procmap.cpp: // constrain by 2d +procmap.cpp: // factors = all combinations of nfactors and cfactors +procmap.cpp: // factors stores additional index pointing to corresponding cfactors +procmap.cpp: // constrain by user request, other partition +procmap.cpp: // user/other constraints make failure possible +procmap.cpp: // select best set of 3 factors based on surface area of proc sub-domains +procmap.cpp: // index points to corresponding core factorization +procmap.cpp: // clean-up +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: // hardwire this for now +procmap.cpp: // get names of all nodes +procmap.cpp: // get number of procs per node +procmap.cpp: // NOTE: could do this without STL map +procmap.cpp: procs_per_numa = procs_per_node / numa_nodes; +procmap.cpp: // error if any of these conditions met +procmap.cpp: if (nprocs % procs_per_numa || // total procs not a multiple of node +procmap.cpp: user_procgrid[0] > 1 || // user specified grid > 1 in any dim +procmap.cpp: // user settings for the factorization per numa node +procmap.cpp: // currently not user settable +procmap.cpp: // if user specifies 1 for a proc grid dimension, +procmap.cpp: // also use 1 for the numa grid dimension +procmap.cpp: // initial factorization within NUMA node +procmap.cpp: // user_nodegrid = implied user constraints on nodes +procmap.cpp: user_nodegrid[0] = user_procgrid[0] / numagrid[0]; +procmap.cpp: user_nodegrid[1] = user_procgrid[1] / numagrid[1]; +procmap.cpp: user_nodegrid[2] = user_procgrid[2] / numagrid[2]; +procmap.cpp: // factorization for the grid of NUMA nodes +procmap.cpp: int node_count = nprocs / procs_per_numa; +procmap.cpp: // repeat NUMA node factorization using subdomain sizes +procmap.cpp: // refines the factorization if the user specified the node layout +procmap.cpp: // NOTE: this will not re-enforce user-procgrid constraint will it? +procmap.cpp: // assign a unique id to each node +procmap.cpp: // return the proc-level factorization +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: // skip header = blank and comment lines +procmap.cpp: // cmap = map of procs to grid +procmap.cpp: // store for use in custom_map() +procmap.cpp: // error check on cmap values +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: // setup NUMA params that numa_grid() sets up +procmap.cpp: node_id = me/ncores; +procmap.cpp: nodegrid[0] = procgrid[0] / coregrid[0]; +procmap.cpp: nodegrid[1] = procgrid[1] / coregrid[1]; +procmap.cpp: nodegrid[2] = procgrid[2] / coregrid[2]; +procmap.cpp: // now can use numa_map() to perform mapping +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: // proc IDs of neighbors +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: nodegrid[0] = procgrid[0] / coregrid[0]; +procmap.cpp: nodegrid[1] = procgrid[1] / coregrid[1]; +procmap.cpp: nodegrid[2] = procgrid[2] / coregrid[2]; +procmap.cpp: inode = i/coregrid[0]; +procmap.cpp: jnode = j/coregrid[1]; +procmap.cpp: knode = k/coregrid[2]; +procmap.cpp: // proc IDs of neighbors +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: // setup a per node communicator and find rank within +procmap.cpp: // setup a per numa communicator and find rank within +procmap.cpp: int local_numa = node_rank / procs_per_numa; +procmap.cpp: // setup a communicator with the rank 0 procs from each numa node +procmap.cpp: // use the MPI Cartesian routines to map the nodes to the grid +procmap.cpp: // broadcast numa node location in grid to other procs in numa node +procmap.cpp: // compute my location within the node grid +procmap.cpp: int z_offset = numa_rank / (numagrid[0] * numagrid[1]); +procmap.cpp: int y_offset = (numa_rank % (numagrid[0] * numagrid[1]))/numagrid[0]; +procmap.cpp: // allgather of myloc into gridi to fill grid2proc +procmap.cpp: // proc IDs of neighbors +procmap.cpp: // clean-up +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: // proc IDs of neighbors +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: // find me in the grid +procmap.cpp: // polled comm of grid mapping info from each proc to proc 0 +procmap.cpp: // close output file +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: nyz = n/i; +procmap.cpp: factors[m][2] = nyz/j; +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp: where Nx,Ny,Nz = node grid = procgrid/coregrid +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: if ((other_procgrid[0]/other_coregrid[0]) % factors[i][0]) flag = 1; +procmap.cpp: if ((other_procgrid[1]/other_coregrid[1]) % factors[i][1]) flag = 1; +procmap.cpp: if ((other_procgrid[2]/other_coregrid[2]) % factors[i][2]) flag = 1; +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +procmap.cpp: // determine cross-sectional areas for orthogonal and triclinic boxes +procmap.cpp: // for triclinic, area = cross product of 2 edge vectors stored in h matrix +procmap.cpp: // area[3] = surface area 3 box faces divided by sx,sy,sz +procmap.cpp: // area[0] = xy, area[1] = xz, area[2] = yz +procmap.cpp: area[0] = domain->xprd * domain->yprd / (sx*sy); +procmap.cpp: area[1] = domain->xprd * domain->zprd / (sx*sz); +procmap.cpp: area[2] = domain->yprd * domain->zprd / (sy*sz); +procmap.cpp: area[0] = sqrt(c[0]*c[0] + c[1]*c[1] + c[2]*c[2]) / (sx*sy); +procmap.cpp: area[1] = sqrt(c[0]*c[0] + c[1]*c[1] + c[2]*c[2]) / (sx*sz); +procmap.cpp: area[2] = sqrt(c[0]*c[0] + c[1]*c[1] + c[2]*c[2]) / (sy*sz); +procmap.cpp: surf = area[0]/factors[m][0]/factors[m][1] + +procmap.cpp: area[1]/factors[m][0]/factors[m][2] + +procmap.cpp: area[2]/factors[m][1]/factors[m][2]; +procmap.cpp:/* ---------------------------------------------------------------------- +procmap.cpp:------------------------------------------------------------------------- */ +python.cpp:/* ---------------------------------------------------------------------- +python.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +python.cpp: http://lammps.sandia.gov, Sandia National Laboratories +python.cpp:------------------------------------------------------------------------- */ +python.cpp:/* ---------------------------------------------------------------------- */ +python.cpp: // implementation of Python interface is only loaded on demand +python.cpp: // and only if PYTHON package has been installed and compiled into binary +python.cpp:/* ---------------------------------------------------------------------- */ +python.cpp:/* ---------------------------------------------------------------------- */ +python.cpp:/* ---------------------------------------------------------------------- */ +python.cpp:/* ---------------------------------------------------------------------- */ +python.cpp:/* ---------------------------------------------------------------------- */ +python.cpp:/* ------------------------------------------------------------------ */ +python.cpp:/* ------------------------------------------------------------------ */ +python.cpp:/* ------------------------------------------------------------------ */ +python.cpp:/* ------------------------------------------------------------------ */ +random_mars.cpp:/* ---------------------------------------------------------------------- +random_mars.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +random_mars.cpp: http://lammps.sandia.gov, Sandia National Laboratories +random_mars.cpp:------------------------------------------------------------------------- */ +random_mars.cpp:// Marsaglia random number generator +random_mars.cpp:// see RANMAR in F James, Comp Phys Comm, 60, 329 (1990) +random_mars.cpp:/* ---------------------------------------------------------------------- */ +random_mars.cpp: ij = (seed-1)/30082; +random_mars.cpp: i = (ij/177) % 177 + 2; +random_mars.cpp: k = (kl/169) % 178 + 1; +random_mars.cpp: c = 362436.0 / 16777216.0; +random_mars.cpp: cd = 7654321.0 / 16777216.0; +random_mars.cpp: cm = 16777213.0 / 16777216.0; +random_mars.cpp:/* ---------------------------------------------------------------------- */ +random_mars.cpp:/* ---------------------------------------------------------------------- +random_mars.cpp:------------------------------------------------------------------------- */ +random_mars.cpp:/* ---------------------------------------------------------------------- +random_mars.cpp:------------------------------------------------------------------------- */ +random_mars.cpp: fac = sqrt(-2.0*log(rsq)/rsq); +random_park.cpp:/* ---------------------------------------------------------------------- +random_park.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +random_park.cpp: http://lammps.sandia.gov, Sandia National Laboratories +random_park.cpp:------------------------------------------------------------------------- */ +random_park.cpp:// Park/Miller RNG +random_park.cpp:#define AM (1.0/IM) +random_park.cpp:/* ---------------------------------------------------------------------- */ +random_park.cpp:/* ---------------------------------------------------------------------- +random_park.cpp:------------------------------------------------------------------------- */ +random_park.cpp: int k = seed/IQ; +random_park.cpp:/* ---------------------------------------------------------------------- +random_park.cpp:------------------------------------------------------------------------- */ +random_park.cpp: fac = sqrt(-2.0*log(rsq)/rsq); +random_park.cpp:/* ---------------------------------------------------------------------- */ +random_park.cpp:/* ---------------------------------------------------------------------- +random_park.cpp:------------------------------------------------------------------------- */ +random_park.cpp: // keep 31 bits of unsigned int as new seed +random_park.cpp: // do not allow seed = 0, since will cause hang in gaussian() +random_park.cpp: // warm up the RNG +random_park.cpp:/* ---------------------------------------------------------------------- */ +rcb.cpp:/* ---------------------------------------------------------------------- +rcb.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +rcb.cpp: http://lammps.sandia.gov, Sandia National Laboratories +rcb.cpp:------------------------------------------------------------------------- */ +rcb.cpp:// prototypes for non-class functions +rcb.cpp:// NOTE: if want to have reuse flag, need to sum Tree across procs +rcb.cpp:/* ---------------------------------------------------------------------- */ +rcb.cpp: // create MPI data and function types for box and median AllReduce ops +rcb.cpp:/* ---------------------------------------------------------------------- */ +rcb.cpp:/* ---------------------------------------------------------------------- +rcb.cpp: perform RCB balancing of N particles at coords X in bounding box LO/HI +rcb.cpp: defined by final lo/hi +rcb.cpp: // NOTE: worry about re-use of data structs for fix balance? +rcb.cpp:------------------------------------------------------------------------- */ +rcb.cpp: // create list of my Dots +rcb.cpp: // initial bounding box = simulation box +rcb.cpp: // includes periodic or shrink-wrapped boundaries +rcb.cpp: // initialize counters +rcb.cpp: // create communicator for use in recursion +rcb.cpp: // recurse until partition is a single proc = me +rcb.cpp: // proclower,procupper = lower,upper procs in partition +rcb.cpp: // procmid = 1st proc in upper half of partition +rcb.cpp: // if odd # of procs, lower partition gets extra one +rcb.cpp: procmid = proclower + (procupper - proclower) / 2 + 1; +rcb.cpp: // determine communication partner(s) +rcb.cpp: // readnumber = # of proc partners to read from +rcb.cpp: // wttot = summed weight of entire partition +rcb.cpp: // search tolerance = largest single weight (plus epsilon) +rcb.cpp: // targetlo = desired weight in lower half of partition +rcb.cpp: // targethi = desired weight in upper half of partition +rcb.cpp: targetlo = wttot * (procmid - proclower) / (procupper + 1 - proclower); +rcb.cpp: // attempt a cut in each dimension +rcb.cpp: // each cut produces 2 boxes, each with a reduced box length in that dim +rcb.cpp: // smaller = the smaller of the 2 reduced box lengths in that dimension +rcb.cpp: // choose to cut in dimension which produces largest smaller value +rcb.cpp: // this should induce final proc sub-boxes to be as cube-ish as possible +rcb.cpp: // dim_select = selected cut dimension +rcb.cpp: // valuehalf_select = valuehalf in that dimension +rcb.cpp: // dotmark_select = dot markings in that dimension +rcb.cpp: // create active list and mark array for dots +rcb.cpp: // initialize active list to all dots +rcb.cpp: // median iteration +rcb.cpp: // zoom in on bisector until correct # of dots in each half of partition +rcb.cpp: // as each iteration of median-loop begins, require: +rcb.cpp: // all non-active dots are marked with 0/1 in dotmark +rcb.cpp: // valuemin <= every active dot <= valuemax +rcb.cpp: // wtlo, wthi = total wt of non-active dots +rcb.cpp: // when leave median-loop, require only: +rcb.cpp: // valuehalf = correct cut position +rcb.cpp: // all dots <= valuehalf are marked with 0 in dotmark +rcb.cpp: // all dots >= valuehalf are marked with 1 in dotmark +rcb.cpp: // markactive = which side of cut is active = 0/1 +rcb.cpp: // indexlo,indexhi = indices of dot closest to median +rcb.cpp: // choose bisector value +rcb.cpp: // use old value on 1st iteration if old cut dimension is the same +rcb.cpp: // on 2nd option: could push valuehalf towards geometric center +rcb.cpp: // with "1.0-factor" to force overshoot +rcb.cpp: valuehalf = valuemin + (targetlo - wtlo) / +rcb.cpp: // initialize local median data structure +rcb.cpp: // mark all active dots on one side or other of bisector +rcb.cpp: // also set all fields in median data struct +rcb.cpp: // save indices of closest dots on either side +rcb.cpp: if (dots[i].x[dim] <= valuehalf) { // in lower part +rcb.cpp: if (dots[i].x[dim] > medme.valuelo) { // my closest dot +rcb.cpp: } else if (dots[i].x[dim] == medme.valuelo) { // tied for closest +rcb.cpp: else { // in upper part +rcb.cpp: if (dots[i].x[dim] < medme.valuehi) { // my closest dot +rcb.cpp: } else if (dots[i].x[dim] == medme.valuehi) { // tied for closest +rcb.cpp: // combine median data struct across current subset of procs +rcb.cpp: // test median guess for convergence +rcb.cpp: // move additional dots that are next to cut across it +rcb.cpp: if (wtlo + med.totallo < targetlo) { // lower half TOO SMALL +rcb.cpp: if (med.counthi == 1) { // only one dot to move +rcb.cpp: if (wtlo + med.wthi < targetlo) { // move it, keep iterating +rcb.cpp: else { // only move if beneficial +rcb.cpp: break; // all done +rcb.cpp: else { // multiple dots to move +rcb.cpp: if (wtlo + med.wthi >= targetlo) { // all done +rcb.cpp: } // wtok = most I can move +rcb.cpp: if (dots[i].x[dim] == med.valuehi) { // only move if better +rcb.cpp: if (breakflag) break; // done if moved enough +rcb.cpp: if (targetlo-wtlo <= tolerance) break; // close enough +rcb.cpp: valuemin = med.valuehi; // iterate again +rcb.cpp: else if (wthi + med.totalhi < targethi) { // upper half TOO SMALL +rcb.cpp: if (med.countlo == 1) { // only one dot to move +rcb.cpp: if (wthi + med.wtlo < targethi) { // move it, keep iterating +rcb.cpp: else { // only move if beneficial +rcb.cpp: break; // all done +rcb.cpp: else { // multiple dots to move +rcb.cpp: if (wthi + med.wtlo >= targethi) { // all done +rcb.cpp: } // wtok = most I can move +rcb.cpp: if (dots[i].x[dim] == med.valuelo) { // only move if better +rcb.cpp: if (breakflag) break; // done if moved enough +rcb.cpp: if (targethi-wthi <= tolerance) break; // close enough +rcb.cpp: valuemax = med.valuelo; // iterate again +rcb.cpp: else // Goldilocks result: both partitions just right +rcb.cpp: // shrink the active list +rcb.cpp: // cut produces 2 sub-boxes with reduced size in dim +rcb.cpp: // compare smaller of the 2 sizes to previous dims +rcb.cpp: // keep dim that has the largest smaller +rcb.cpp: // copy results for best dim cut into dim,valuehalf,dotmark +rcb.cpp: // found median +rcb.cpp: // store cut info only if I am procmid +rcb.cpp: // use cut to shrink my RCB bounding box +rcb.cpp: // outgoing = number of dots to ship to partner +rcb.cpp: // nkeep = number of dots that have never migrated +rcb.cpp: // alert partner how many dots I'll send, read how many I'll recv +rcb.cpp: // check if need to alloc more space +rcb.cpp: // malloc comm send buffer +rcb.cpp: // fill buffer with dots that are marked for sending +rcb.cpp: // pack down the unmarked ones +rcb.cpp: // post receives for dots +rcb.cpp: // handshake before sending dots to insure recvs have been posted +rcb.cpp: // send dots to partner +rcb.cpp: // wait until all dots are received +rcb.cpp: // cut partition in half, create new communicators of 1/2 size +rcb.cpp: // clean up +rcb.cpp: // set public variables with results of rebalance +rcb.cpp:/* ---------------------------------------------------------------------- +rcb.cpp: perform RCB balancing of N particles at coords X in bounding box LO/HI +rcb.cpp: defined by final lo/hi +rcb.cpp: // NOTE: worry about re-use of data structs for fix balance? +rcb.cpp:------------------------------------------------------------------------- */ +rcb.cpp: // create list of my Dots +rcb.cpp: // initial bounding box = simulation box +rcb.cpp: // includes periodic or shrink-wrapped boundaries +rcb.cpp: // initialize counters +rcb.cpp: // create communicator for use in recursion +rcb.cpp: // recurse until partition is a single proc = me +rcb.cpp: // proclower,procupper = lower,upper procs in partition +rcb.cpp: // procmid = 1st proc in upper half of partition +rcb.cpp: // if odd # of procs, lower partition gets extra one +rcb.cpp: procmid = proclower + (procupper - proclower) / 2 + 1; +rcb.cpp: // determine communication partner(s) +rcb.cpp: // readnumber = # of proc partners to read from +rcb.cpp: // wttot = summed weight of entire partition +rcb.cpp: // search tolerance = largest single weight (plus epsilon) +rcb.cpp: // targetlo = desired weight in lower half of partition +rcb.cpp: // targethi = desired weight in upper half of partition +rcb.cpp: targetlo = wttot * (procmid - proclower) / (procupper + 1 - proclower); +rcb.cpp: // dim = dimension to bisect on +rcb.cpp: // do not allow choice of z dimension for 2d system +rcb.cpp: // create active list and mark array for dots +rcb.cpp: // initialize active list to all dots +rcb.cpp: // median iteration +rcb.cpp: // zoom in on bisector until correct # of dots in each half of partition +rcb.cpp: // as each iteration of median-loop begins, require: +rcb.cpp: // all non-active dots are marked with 0/1 in dotmark +rcb.cpp: // valuemin <= every active dot <= valuemax +rcb.cpp: // wtlo, wthi = total wt of non-active dots +rcb.cpp: // when leave median-loop, require only: +rcb.cpp: // valuehalf = correct cut position +rcb.cpp: // all dots <= valuehalf are marked with 0 in dotmark +rcb.cpp: // all dots >= valuehalf are marked with 1 in dotmark +rcb.cpp: // markactive = which side of cut is active = 0/1 +rcb.cpp: // indexlo,indexhi = indices of dot closest to median +rcb.cpp: // choose bisector value +rcb.cpp: // use old value on 1st iteration if old cut dimension is the same +rcb.cpp: // on 2nd option: could push valuehalf towards geometric center +rcb.cpp: // with "1.0-factor" to force overshoot +rcb.cpp: valuehalf = valuemin + (targetlo - wtlo) / +rcb.cpp: // initialize local median data structure +rcb.cpp: // mark all active dots on one side or other of bisector +rcb.cpp: // also set all fields in median data struct +rcb.cpp: // save indices of closest dots on either side +rcb.cpp: if (dots[i].x[dim] <= valuehalf) { // in lower part +rcb.cpp: if (dots[i].x[dim] > medme.valuelo) { // my closest dot +rcb.cpp: } else if (dots[i].x[dim] == medme.valuelo) { // tied for closest +rcb.cpp: else { // in upper part +rcb.cpp: if (dots[i].x[dim] < medme.valuehi) { // my closest dot +rcb.cpp: } else if (dots[i].x[dim] == medme.valuehi) { // tied for closest +rcb.cpp: // combine median data struct across current subset of procs +rcb.cpp: // test median guess for convergence +rcb.cpp: // move additional dots that are next to cut across it +rcb.cpp: if (wtlo + med.totallo < targetlo) { // lower half TOO SMALL +rcb.cpp: if (med.counthi == 1) { // only one dot to move +rcb.cpp: if (wtlo + med.wthi < targetlo) { // move it, keep iterating +rcb.cpp: else { // only move if beneficial +rcb.cpp: break; // all done +rcb.cpp: else { // multiple dots to move +rcb.cpp: if (wtlo + med.wthi >= targetlo) { // all done +rcb.cpp: } // wtok = most I can move +rcb.cpp: if (dots[i].x[dim] == med.valuehi) { // only move if better +rcb.cpp: if (breakflag) break; // done if moved enough +rcb.cpp: if (targetlo-wtlo <= tolerance) break; // close enough +rcb.cpp: valuemin = med.valuehi; // iterate again +rcb.cpp: else if (wthi + med.totalhi < targethi) { // upper half TOO SMALL +rcb.cpp: if (med.countlo == 1) { // only one dot to move +rcb.cpp: if (wthi + med.wtlo < targethi) { // move it, keep iterating +rcb.cpp: else { // only move if beneficial +rcb.cpp: break; // all done +rcb.cpp: else { // multiple dots to move +rcb.cpp: if (wthi + med.wtlo >= targethi) { // all done +rcb.cpp: } // wtok = most I can move +rcb.cpp: if (dots[i].x[dim] == med.valuelo) { // only move if better +rcb.cpp: if (breakflag) break; // done if moved enough +rcb.cpp: if (targethi-wthi <= tolerance) break; // close enough +rcb.cpp: valuemax = med.valuelo; // iterate again +rcb.cpp: else // Goldilocks result: both partitions just right +rcb.cpp: // shrink the active list +rcb.cpp: // found median +rcb.cpp: // store cut info only if I am procmid +rcb.cpp: // use cut to shrink my RCB bounding box +rcb.cpp: // outgoing = number of dots to ship to partner +rcb.cpp: // nkeep = number of dots that have never migrated +rcb.cpp: // alert partner how many dots I'll send, read how many I'll recv +rcb.cpp: // check if need to alloc more space +rcb.cpp: // malloc comm send buffer +rcb.cpp: // fill buffer with dots that are marked for sending +rcb.cpp: // pack down the unmarked ones +rcb.cpp: // post receives for dots +rcb.cpp: // handshake before sending dots to insure recvs have been posted +rcb.cpp: // send dots to partner +rcb.cpp: // wait until all dots are received +rcb.cpp: // cut partition in half, create new communicators of 1/2 size +rcb.cpp: // clean up +rcb.cpp: // set public variables with results of rebalance +rcb.cpp:/* ---------------------------------------------------------------------- +rcb.cpp:------------------------------------------------------------------------- */ +rcb.cpp:/* ---------------------------------------------------------------------- +rcb.cpp:------------------------------------------------------------------------- */ +rcb.cpp:/* ---------------------------------------------------------------------- +rcb.cpp:------------------------------------------------------------------------- */ +rcb.cpp: // only create Irregular if not previously created +rcb.cpp: // allows Irregular to persist for multiple RCB calls by fix balance +rcb.cpp: // nsend = # of dots to request from other procs +rcb.cpp: // perform inversion via irregular comm +rcb.cpp: // nrecv = # of my dots to send to other procs +rcb.cpp: // set public variables from requests to send my dots +rcb.cpp: // clean-up +rcb.cpp:/* ---------------------------------------------------------------------- +rcb.cpp:------------------------------------------------------------------------- */ +rcb.cpp:// ----------------------------------------------------------------------- +rcb.cpp:// DEBUG methods +rcb.cpp:// ----------------------------------------------------------------------- +rcb.cpp:/* +rcb.cpp:// consistency checks on RCB results +rcb.cpp: // check that total # of dots remained the same +rcb.cpp: // check that result is load-balanced within log2(P)*max-wt +rcb.cpp: // i = smallest power-of-2 >= nprocs +rcb.cpp: // tolerance = largest-single-weight*log2(nprocs) +rcb.cpp: // check that final set of points is inside RCB box of each proc +rcb.cpp:// stats for RCB decomposition +rcb.cpp: // distribution info +rcb.cpp: wttot/nprocs,wtmax,wtmin); +rcb.cpp: // counter info +rcb.cpp: ave = ((double) sum)/nprocs; +rcb.cpp: ave = ((double) sum)/nprocs; +rcb.cpp: ave = ((double) sum)/nprocs; +rcb.cpp: ave = ((double) sum)/nprocs; +rcb.cpp: ave = ((double) sum)/nprocs; +rcb.cpp: ave = ((double) sum)/nprocs; +rcb.cpp: ave = ((double) sum)/nprocs; +rcb.cpp: // RCB boxes for each proc +rcb.cpp:*/ +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +read_data.cpp: http://lammps.sandia.gov, Sandia National Laboratories +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp:// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h +read_data.cpp:// due to OpenMPI bug which sets INT64_MAX via its mpi.h +read_data.cpp:// before lmptype.h can set flags to insure it is done correctly +read_data.cpp:#define DELTA 4 // must be 2 or larger +read_data.cpp:#define MAXBODY 32 // max # of lines in one body +read_data.cpp: // customize for new sections +read_data.cpp:#define NSECTIONS 25 // change when add to header::section_keywords +read_data.cpp:// pair style suffixes to ignore +read_data.cpp:// when matching Pair Coeffs comment to currently-defined pair style +read_data.cpp:const char *suffixes[] = {"/cuda","/gpu","/opt","/omp","/kk", +read_data.cpp: "/coul/cut","/coul/long","/coul/msm", +read_data.cpp: "/coul/dsf","/coul/debye","/coul/charmm", +read_data.cpp:/* ---------------------------------------------------------------------- */ +read_data.cpp: // customize for new sections +read_data.cpp: // pointers to atom styles that store extra info +read_data.cpp:/* ---------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- */ +read_data.cpp: // optional args +read_data.cpp: } else if (strcmp(arg[iarg],"extra/atom/types") == 0) { +read_data.cpp: } else if (strcmp(arg[iarg],"extra/bond/types") == 0) { +read_data.cpp: } else if (strcmp(arg[iarg],"extra/angle/types") == 0) { +read_data.cpp: } else if (strcmp(arg[iarg],"extra/dihedral/types") == 0) { +read_data.cpp: } else if (strcmp(arg[iarg],"extra/improper/types") == 0) { +read_data.cpp: // error checks +read_data.cpp: // first time system initialization +read_data.cpp: // compute atomID offset for addflag = MERGE +read_data.cpp: // set up pointer to hold original styles while we replace them with "zero" +read_data.cpp: // ----------------------------------------------------------------- +read_data.cpp: // perform 1-pass read if no molecular topology in file +read_data.cpp: // perform 2-pass read if molecular topology, +read_data.cpp: // first pass calculates max topology/atom +read_data.cpp: // flags for this data file +read_data.cpp: // values in this data file +read_data.cpp: // open file on proc 0 +read_data.cpp: // read header info +read_data.cpp: // problem setup using info from header +read_data.cpp: // only done once, if firstpass and first data file +read_data.cpp: // apply extra settings before grow(), even if no topology in file +read_data.cpp: // deallocate() insures new settings are used for topology arrays +read_data.cpp: // if per-atom topology is in file, another grow() is done below +read_data.cpp: else n = static_cast (LB_FACTOR * atom->natoms / comm->nprocs); +read_data.cpp: // change simulation box to be union of existing box and new box + shift +read_data.cpp: // only done if firstpass and not first data file +read_data.cpp: // NOTE: not sure what to do about tilt value in subsequent data files +read_data.cpp: //if (triclinic) { +read_data.cpp: // domain->xy = xy; domain->xz = xz; domain->yz = yz; +read_data.cpp: // } +read_data.cpp: // customize for new sections +read_data.cpp: // read rest of file in free format +read_data.cpp: // if special fix matches, it processes section +read_data.cpp: } else skip_lines(ntypes*(ntypes+1)/2); +read_data.cpp: // error if natoms > 0 yet no atoms were read +read_data.cpp: // close file +read_data.cpp: // done if this was 2nd pass +read_data.cpp: // at end of 1st pass, error check for required sections +read_data.cpp: // customize for new sections +read_data.cpp: // break out of loop if no molecular topology in file +read_data.cpp: // else make 2nd pass +read_data.cpp: // reallocate bond,angle,diehdral,improper arrays via grow() +read_data.cpp: // will use new bond,angle,dihedral,improper per-atom values from 1st pass +read_data.cpp: // will also observe extra settings even if bond/etc topology not in file +read_data.cpp: // leaves other atom arrays unchanged, since already nmax in length +read_data.cpp: // init per-atom fix/compute/variable values for created atoms +read_data.cpp: // assign atoms added by this data file to specified group +read_data.cpp: // create special bond lists for molecular systems +read_data.cpp: // for atom style template systems, count total bonds,angles,etc +read_data.cpp: atom->nbonds /= 2; +read_data.cpp: atom->nangles /= 3; +read_data.cpp: atom->ndihedrals /= 4; +read_data.cpp: atom->nimpropers /= 4; +read_data.cpp: // for atom style template systems +read_data.cpp: // insure nbondtypes,etc are still consistent with template molecules, +read_data.cpp: // in case data file re-defined them +read_data.cpp: // if adding atoms, migrate atoms to new processors +read_data.cpp: // use irregular() b/c box size could have changed dramaticaly +read_data.cpp: // resulting in procs now owning very different subboxes +read_data.cpp: // with their previously owned atoms now far outside the subbox +read_data.cpp: // shrink-wrap the box if necessary and move atoms to new procs +read_data.cpp: // if atoms are lost is b/c data file box was far from shrink-wrapped +read_data.cpp: // do not use irregular() comm, which would not lose atoms, +read_data.cpp: // b/c then user could specify data file box as far too big and empty +read_data.cpp: // do comm->init() but not comm->setup() b/c pair/neigh cutoffs not yet set +read_data.cpp: // need call to map_set() b/c comm->exchange clears atom map +read_data.cpp: // restore old styles, when reading with nocoeff flag given +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp: // customize for new sections +read_data.cpp: // skip 1st line of file +read_data.cpp: // read a line and bcast length +read_data.cpp: // if n = 0 then end-of-file so return with blank line +read_data.cpp: // trim anything from '#' onward +read_data.cpp: // if line is blank, continue +read_data.cpp: // allow special fixes first chance to match and process the line +read_data.cpp: // if fix matches, continue to next header line +read_data.cpp: // search line for header keyword and set corresponding variable +read_data.cpp: // customize for new header lines +read_data.cpp: // check for triangles before angles so "triangles" not matched as "angles" +read_data.cpp: // Atom class type settings are only set by first data file +read_data.cpp: // these settings only used by first data file +read_data.cpp: // local copy of box info +read_data.cpp: // so can treat differently for first vs subsequent data files +read_data.cpp: // error check on total system size +read_data.cpp: // check that exiting string is a valid section keyword +read_data.cpp: // error checks on header values +read_data.cpp: // must be consistent with atom style and other header values +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp: // check that all atoms were assigned correctly +read_data.cpp: // check that atom IDs are valid +read_data.cpp: // create global mapping of atoms +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp: // allocate count if firstpass +read_data.cpp: // read and process bonds +read_data.cpp: // if firstpass: tally max bond/atom and return +read_data.cpp: // if addflag = NONE, store max bond/atom with extra +read_data.cpp: // else just check actual max does not exceed existing max +read_data.cpp: if (screen) fprintf(screen," %d = max bonds/atom\n",maxall); +read_data.cpp: if (logfile) fprintf(logfile," %d = max bonds/atom\n",maxall); +read_data.cpp: // if 2nd pass: check that bonds were assigned correctly +read_data.cpp: if (screen) fprintf(screen," " BIGINT_FORMAT " bonds\n",sum/factor); +read_data.cpp: if (logfile) fprintf(logfile," " BIGINT_FORMAT " bonds\n",sum/factor); +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp: // allocate count if firstpass +read_data.cpp: // read and process angles +read_data.cpp: // if firstpass: tally max angle/atom and return +read_data.cpp: // if addflag = NONE, store max angle/atom with extra +read_data.cpp: // else just check actual max does not exceed existing max +read_data.cpp: if (screen) fprintf(screen," %d = max angles/atom\n",maxall); +read_data.cpp: if (logfile) fprintf(logfile," %d = max angles/atom\n",maxall); +read_data.cpp: // if 2nd pass: check that angles were assigned correctly +read_data.cpp: if (screen) fprintf(screen," " BIGINT_FORMAT " angles\n",sum/factor); +read_data.cpp: if (logfile) fprintf(logfile," " BIGINT_FORMAT " angles\n",sum/factor); +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp: // allocate count if firstpass +read_data.cpp: // read and process dihedrals +read_data.cpp: // if firstpass: tally max dihedral/atom and return +read_data.cpp: // if addflag = NONE, store max dihedral/atom with extra +read_data.cpp: // else just check actual max does not exceed existing max +read_data.cpp: if (screen) fprintf(screen," %d = max dihedrals/atom\n",maxall); +read_data.cpp: if (logfile) fprintf(logfile," %d = max dihedrals/atom\n",maxall); +read_data.cpp: // if 2nd pass: check that dihedrals were assigned correctly +read_data.cpp: if (screen) fprintf(screen," " BIGINT_FORMAT " dihedrals\n",sum/factor); +read_data.cpp: if (logfile) fprintf(logfile," " BIGINT_FORMAT " dihedrals\n",sum/factor); +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp: // allocate count if firstpass +read_data.cpp: // read and process impropers +read_data.cpp: // if firstpass: tally max improper/atom and return +read_data.cpp: // if addflag = NONE, store max improper/atom +read_data.cpp: // else just check it does not exceed existing max +read_data.cpp: if (screen) fprintf(screen," %d = max impropers/atom\n",maxall); +read_data.cpp: if (logfile) fprintf(logfile," %d = max impropers/atom\n",maxall); +read_data.cpp: // if 2nd pass: check that impropers were assigned correctly +read_data.cpp: if (screen) fprintf(screen," " BIGINT_FORMAT " impropers\n",sum/factor); +read_data.cpp: if (logfile) fprintf(logfile," " BIGINT_FORMAT " impropers\n",sum/factor); +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp: // nmax = max # of bodies to read in this chunk +read_data.cpp: // nchunk = actual # read +read_data.cpp: // read lines one at a time into buffer and count words +read_data.cpp: // count to ninteger and ndouble until have enough lines +read_data.cpp:/* ---------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- */ +read_data.cpp: int nsq = ntypes * (ntypes+1) / 2; +read_data.cpp:/* ---------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp: keyword is all text on line w/out leading & trailing white space +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp: // proc 0 reads upto non-blank line plus 1 following line +read_data.cpp: // eof is set to 1 if any read hits end-of-file +read_data.cpp: // if eof, set keyword empty and return +read_data.cpp: // bcast keyword line to all procs +read_data.cpp: // store optional "style" following comment char '#' after keyword +read_data.cpp: // copy non-whitespace portion of line into keyword +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp: if addstr != NULL, add addstr as extra arg for class2 angle/dihedral/improper +read_data.cpp: if noffset, add offset to first noffset args, which are atom/bond/etc types +read_data.cpp:------------------------------------------------------------------------- */ +read_data.cpp:/* ---------------------------------------------------------------------- +read_data.cpp:------------------------------------------------------------------------- */ +read_dump.cpp:/* ---------------------------------------------------------------------- +read_dump.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +read_dump.cpp: http://lammps.sandia.gov, Sandia National Laboratories +read_dump.cpp:------------------------------------------------------------------------- */ +read_dump.cpp:/* ---------------------------------------------------------------------- +read_dump.cpp:------------------------------------------------------------------------- */ +read_dump.cpp:// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h +read_dump.cpp:// due to OpenMPI bug which sets INT64_MAX via its mpi.h +read_dump.cpp:// before lmptype.h can set flags to insure it is done correctly +read_dump.cpp:// also in reader_native.cpp +read_dump.cpp:/* ---------------------------------------------------------------------- */ +read_dump.cpp:/* ---------------------------------------------------------------------- */ +read_dump.cpp:/* ---------------------------------------------------------------------- */ +read_dump.cpp: // find the snapshot and read/bcast/process header info +read_dump.cpp: // reset timestep to nstep +read_dump.cpp: // counters +read_dump.cpp: // read in the snapshot and reset system +read_dump.cpp: // print out stats +read_dump.cpp:/* ---------------------------------------------------------------------- */ +read_dump.cpp:/* ---------------------------------------------------------------------- */ +read_dump.cpp: // allocate snapshot field buffer +read_dump.cpp: // create reader class +read_dump.cpp: // match readerstyle to options in style_reader.h +read_dump.cpp: if (0) return; // dummy line to enable else-if macro expansion +read_dump.cpp: // unrecognized style +read_dump.cpp: // pass any arguments to reader +read_dump.cpp:/* ---------------------------------------------------------------------- +read_dump.cpp:------------------------------------------------------------------------- */ +read_dump.cpp: // exit file loop when dump timestep >= nrequest +read_dump.cpp: // or files exhausted +read_dump.cpp:/* ---------------------------------------------------------------------- +read_dump.cpp:------------------------------------------------------------------------- */ +read_dump.cpp: // exit file loop when dump timestep matches all criteria +read_dump.cpp: // or files exhausted +read_dump.cpp:/* ---------------------------------------------------------------------- +read_dump.cpp:------------------------------------------------------------------------- */ +read_dump.cpp: // local copy of snapshot box parameters +read_dump.cpp: // used in xfield,yfield,zfield when converting dump atom to absolute coords +read_dump.cpp: // done if not checking fields +read_dump.cpp: // error check on current vs new box and fields +read_dump.cpp: // triclinic_snap < 0 means no box info in file +read_dump.cpp: // error check on requested fields exisiting in dump file +read_dump.cpp: // all explicitly requested x,y,z must have consistent scaling & wrapping +read_dump.cpp: "Read_dump xyz fields do not have consistent scaling/wrapping"); +read_dump.cpp: // set scaled/wrapped based on xyz flags +read_dump.cpp: // scaled, triclinic coords require all 3 x,y,z fields, to perform unscaling +read_dump.cpp: // set yindex,zindex = column index of Y and Z fields in fields array +read_dump.cpp: // needed for unscaling to absolute coords in xfield(), yfield(), zfield() +read_dump.cpp:/* ---------------------------------------------------------------------- */ +read_dump.cpp: // initialize counters +read_dump.cpp: // if purgeflag set, delete all current atoms +read_dump.cpp: // to match existing atoms to dump atoms: +read_dump.cpp: // must build map if not a molecular system +read_dump.cpp: // uflag[i] = 1 for each owned atom appearing in dump +read_dump.cpp: // ucflag = similar flag for each chunk atom, used in process_atoms() +read_dump.cpp: // read, broadcast, and process atoms from snapshot in chunks +read_dump.cpp: // if addflag set, add tags to new atoms if possible +read_dump.cpp: // if trimflag set, delete atoms not replaced by snapshot atoms +read_dump.cpp: // can now delete uflag arrays +read_dump.cpp: // delete atom map if created it above +read_dump.cpp: // else reinitialize map for current atoms +read_dump.cpp: // do this before migrating atoms to new procs via Irregular +read_dump.cpp: // overwrite simulation box with dump snapshot box if requested +read_dump.cpp: // reallocate processors to box +read_dump.cpp: // move atoms back inside simulation box and to new processors +read_dump.cpp: // use remap() instead of pbc() in case atoms moved a long distance +read_dump.cpp: // adjust image flags of all atoms (old and new) based on current box +read_dump.cpp: // use irregular() in case atoms moved a long distance +read_dump.cpp: // check that atom IDs are valid +read_dump.cpp:/* ---------------------------------------------------------------------- +read_dump.cpp:------------------------------------------------------------------------- */ +read_dump.cpp: // per-field vectors, leave space for ID and TYPE +read_dump.cpp: // add id and type fields as needed +read_dump.cpp: // scan ahead to see if "add yes" keyword/value is used +read_dump.cpp: // requires extra "type" field from from dump file +read_dump.cpp: // parse fields +read_dump.cpp: // check for no fields +read_dump.cpp: // parse optional args +read_dump.cpp:/* ---------------------------------------------------------------------- +read_dump.cpp:------------------------------------------------------------------------- */ +read_dump.cpp:/* ---------------------------------------------------------------------- +read_dump.cpp: use round-robin method, b/c atom coords may not be inside simulation box +read_dump.cpp:------------------------------------------------------------------------- */ +read_dump.cpp: // check if new atom matches one I own +read_dump.cpp: // setting m = -1 forces new atom not to match +read_dump.cpp: // NOTE: atom ID in fields is stored as double, not as ubuf +read_dump.cpp: // so can only cast it to tagint, thus cannot be full 64-bit ID +read_dump.cpp: // current image flags +read_dump.cpp: // overwrite atom attributes with field info +read_dump.cpp: // start from field 1 since 0 = id, 1 will be skipped if type +read_dump.cpp: // replace image flag in case changed by ix,iy,iz fields or unwrapping +read_dump.cpp: // create any atoms in chunk that no processor owned +read_dump.cpp: // add atoms in round-robin sequence on processors +read_dump.cpp: // cannot do it geometrically b/c dump coords may not be in simulation box +read_dump.cpp: // each processor adds every Pth atom +read_dump.cpp: // create type and coord fields from dump file +read_dump.cpp: // coord = 0.0 unless corresponding dump file field was specified +read_dump.cpp: // create the atom on proc that owns it +read_dump.cpp: // reset v,image ptrs in case they are reallocated +read_dump.cpp: // set atom attributes from other dump file fields +read_dump.cpp: // replace image flag in case changed by ix,iy,iz fields +read_dump.cpp: // init per-atom fix/compute/variable values for created atoms +read_dump.cpp:/* ---------------------------------------------------------------------- +read_dump.cpp:------------------------------------------------------------------------- */ +read_dump.cpp:/* ---------------------------------------------------------------------- +read_dump.cpp:------------------------------------------------------------------------- */ +reader.cpp:/* ---------------------------------------------------------------------- +reader.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +reader.cpp: http://lammps.sandia.gov, Sandia National Laboratories +reader.cpp:------------------------------------------------------------------------- */ +reader.cpp:/* ---------------------------------------------------------------------- */ +reader.cpp:/* ---------------------------------------------------------------------- +reader.cpp:------------------------------------------------------------------------- */ +reader.cpp:/* ---------------------------------------------------------------------- +reader.cpp:------------------------------------------------------------------------- */ +reader_native.cpp:/* ---------------------------------------------------------------------- +reader_native.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +reader_native.cpp: http://lammps.sandia.gov, Sandia National Laboratories +reader_native.cpp:------------------------------------------------------------------------- */ +reader_native.cpp:#define MAXLINE 1024 // max line length in dump file +reader_native.cpp:// also in read_dump.cpp +reader_native.cpp:/* ---------------------------------------------------------------------- */ +reader_native.cpp:/* ---------------------------------------------------------------------- */ +reader_native.cpp:/* ---------------------------------------------------------------------- +reader_native.cpp:------------------------------------------------------------------------- */ +reader_native.cpp:/* ---------------------------------------------------------------------- +reader_native.cpp:------------------------------------------------------------------------- */ +reader_native.cpp: // invoke read_lines() in chunks no larger than MAXSMALLINT +reader_native.cpp:/* ---------------------------------------------------------------------- +reader_native.cpp: xyz flags = UNSET (not a requested field), SCALE/WRAP as in enum +reader_native.cpp:------------------------------------------------------------------------- */ +reader_native.cpp: // if no field info requested, just return +reader_native.cpp: // exatract column labels and match to requested fields +reader_native.cpp: // match each field with a column of per-atom data +reader_native.cpp: // if fieldlabel set, match with explicit column +reader_native.cpp: // else infer one or more column matches from fieldtype +reader_native.cpp: // xyz flag set by scaleflag + wrapflag (if fieldlabel set) or column label +reader_native.cpp: // set fieldflag = -1 if any unfound fields +reader_native.cpp: // create internal vector of word ptrs for future parsing of per-atom lines +reader_native.cpp:/* ---------------------------------------------------------------------- +reader_native.cpp:------------------------------------------------------------------------- */ +reader_native.cpp: // tokenize the line +reader_native.cpp: // convert selected fields to floats +reader_native.cpp:/* ---------------------------------------------------------------------- +reader_native.cpp:------------------------------------------------------------------------- */ +reader_native.cpp:/* ---------------------------------------------------------------------- +reader_native.cpp:------------------------------------------------------------------------- */ +reader_xyz.cpp:/* ---------------------------------------------------------------------- +reader_xyz.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +reader_xyz.cpp: http://lammps.sandia.gov, Sandia National Laboratories +reader_xyz.cpp:------------------------------------------------------------------------- */ +reader_xyz.cpp:/* ---------------------------------------------------------------------- +reader_xyz.cpp:------------------------------------------------------------------------- */ +reader_xyz.cpp:#define MAXLINE 1024 // max line length in dump file +reader_xyz.cpp:/* ---------------------------------------------------------------------- */ +reader_xyz.cpp:/* ---------------------------------------------------------------------- */ +reader_xyz.cpp:/* ---------------------------------------------------------------------- +reader_xyz.cpp:------------------------------------------------------------------------- */ +reader_xyz.cpp: // first line has to have the number of atoms +reader_xyz.cpp: // truncate the string to the first whitespace, +reader_xyz.cpp: // so force->bnumeric() does not hiccup +reader_xyz.cpp: // skip over comment/title line +reader_xyz.cpp: // fake time step numbers +reader_xyz.cpp: // count this frame +reader_xyz.cpp:/* ---------------------------------------------------------------------- +reader_xyz.cpp:------------------------------------------------------------------------- */ +reader_xyz.cpp: // invoke read_lines() in chunks no larger than MAXSMALLINT +reader_xyz.cpp:/* ---------------------------------------------------------------------- +reader_xyz.cpp:------------------------------------------------------------------------- */ +reader_xyz.cpp: // signal that we have no box info at all +reader_xyz.cpp: // if no field info requested, just return +reader_xyz.cpp: // for xyz we know nothing about the style of coordinates, +reader_xyz.cpp: // so caller has to set the proper flags +reader_xyz.cpp: // copy fieldtype list for supported fields +reader_xyz.cpp:/* ---------------------------------------------------------------------- +reader_xyz.cpp:------------------------------------------------------------------------- */ +reader_xyz.cpp: // XXX: we could insert an element2type translation here +reader_xyz.cpp: // XXX: for now we flag unrecognized types as type 0, +reader_xyz.cpp: // XXX: which should trigger an error, if LAMMPS uses it. +reader_xyz.cpp:/* ---------------------------------------------------------------------- +reader_xyz.cpp:------------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +read_restart.cpp: http://lammps.sandia.gov, Sandia National Laboratories +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp:// same as write_restart.cpp +read_restart.cpp:/* ---------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- */ +read_restart.cpp: // check for remap option +read_restart.cpp: // if filename contains "*", search dir for latest restart file +read_restart.cpp: // check for multiproc files and an MPI-IO filename +read_restart.cpp: // open single restart file or base file for multiproc case +read_restart.cpp: // read magic string, endian flag, numeric version +read_restart.cpp: // read header info which creates simulation box +read_restart.cpp: // problem setup using info from header +read_restart.cpp: else n = static_cast (LB_FACTOR * atom->natoms / nprocs); +read_restart.cpp: // read groups, ntype-length arrays, force field, fix info from file +read_restart.cpp: // nextra = max # of extra quantities stored with each atom +read_restart.cpp: // read file layout info +read_restart.cpp: // close header file if in multiproc mode +read_restart.cpp: // read per-proc info +read_restart.cpp: // MPI-IO input from single file +read_restart.cpp: // input of single native file +read_restart.cpp: // nprocs_file = # of chunks in file +read_restart.cpp: // proc 0 reads a chunk and bcasts it to other procs +read_restart.cpp: // each proc unpacks the atoms, saving ones in it's sub-domain +read_restart.cpp: // if remapflag set, remap the atom to box before checking sub-domain +read_restart.cpp: // check for atom in sub-domain differs for orthogonal vs triclinic box +read_restart.cpp: // input of multiple native files with procs <= files +read_restart.cpp: // # of files = multiproc_file +read_restart.cpp: // each proc reads a subset of files, striding by nprocs +read_restart.cpp: // each proc keeps all atoms in all perproc chunks in its files +read_restart.cpp: // input of multiple native files with procs > files +read_restart.cpp: // # of files = multiproc_file +read_restart.cpp: // cluster procs based on # of files +read_restart.cpp: // 1st proc in each cluster reads per-proc chunks from file +read_restart.cpp: // sends chunks round-robin to other procs in its cluster +read_restart.cpp: // each proc keeps all atoms in its perproc chunks in file +read_restart.cpp: // nclusterprocs = # of procs in my cluster that read from one file +read_restart.cpp: // filewriter = 1 if this proc reads file, else 0 +read_restart.cpp: // fileproc = ID of proc in my cluster who reads from file +read_restart.cpp: // clustercomm = MPI communicator within my cluster of procs +read_restart.cpp: int icluster = static_cast ((bigint) me * nfile/nprocs); +read_restart.cpp: int fileproc = static_cast ((bigint) icluster * nprocs/nfile); +read_restart.cpp: int fcluster = static_cast ((bigint) fileproc * nfile/nprocs); +read_restart.cpp: static_cast ((bigint) (icluster+1) * nprocs/nfile); +read_restart.cpp: fcluster = static_cast ((bigint) fileprocnext * nfile/nprocs); +read_restart.cpp: // clean-up memory +read_restart.cpp: // for multiproc or MPI-IO files: +read_restart.cpp: // perform irregular comm to migrate atoms to correct procs +read_restart.cpp: // if remapflag set, remap all atoms I read back to box before migrating +read_restart.cpp: // create a temporary fix to hold and migrate extra atom info +read_restart.cpp: // necessary b/c irregular will migrate atoms +read_restart.cpp: // move atoms to new processors via irregular() +read_restart.cpp: // turn sorting on in migrate_atoms() to avoid non-reproducible restarts +read_restart.cpp: // in case read by different proc than wrote restart file +read_restart.cpp: // first do map_init() since irregular->migrate_atoms() will do map_clear() +read_restart.cpp: // put extra atom info held by fix back into atom->extra +read_restart.cpp: // destroy temporary fix +read_restart.cpp: // check that all atoms were assigned to procs +read_restart.cpp: // check that atom IDs are valid +read_restart.cpp: // create global mapping of atoms +read_restart.cpp: // create special bond lists for molecular systems +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp: // separate infile into dir + filename +read_restart.cpp: if (strchr(infile,'/')) { +read_restart.cpp: ptr = strrchr(infile,'/'); +read_restart.cpp: *ptr = '/'; +read_restart.cpp: strcpy(dirname,"./"); +read_restart.cpp: // if filename contains "%" replace "%" with "base" +read_restart.cpp: // scan all files in directory, searching for files that match pattern +read_restart.cpp: // maxnum = largest int that matches "*" +read_restart.cpp: // create outfile with maxint substituted for "*" +read_restart.cpp: // use original infile, not pattern, since need to retain "%" in filename +read_restart.cpp: // clean up +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp: // read flags and fields until flag = -1 +read_restart.cpp: // check restart file version, warn if different +read_restart.cpp: // check lmptype.h sizes, error if different +read_restart.cpp: // reset unit_style only if different +read_restart.cpp: // so that timestep,neighbor-skin are not changed +read_restart.cpp: // set dimension from restart file +read_restart.cpp: // read nprocs from restart file, warn if different +read_restart.cpp: // don't set procgrid, warn if different +read_restart.cpp: // don't set newton_pair, leave input script value unchanged +read_restart.cpp: // set newton_bond from restart file +read_restart.cpp: // warn if different and input script settings are not default +read_restart.cpp: // set boundary settings from restart file +read_restart.cpp: // warn if different and input script settings are not default +read_restart.cpp: // create new AtomVec class using any stored args +read_restart.cpp:/* ---------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- */ +read_restart.cpp: // on rank 0 read in the chunk sizes that were written out +read_restart.cpp: // then consolidate them and compute offsets relative to the +read_restart.cpp: // end of the header info to fit the current partition size +read_restart.cpp: // if the number of ranks that did the writing is different +read_restart.cpp: int init_chunk_number = nprocs_file/nprocs; +read_restart.cpp: // scatter chunk sizes and offsets to all procs +read_restart.cpp: // if MPI-IO file, broadcast the end of the header offste +read_restart.cpp: // this allows all ranks to compute offset to their data +read_restart.cpp:// ---------------------------------------------------------------------- +read_restart.cpp:// ---------------------------------------------------------------------- +read_restart.cpp:// low-level fread methods +read_restart.cpp:// ---------------------------------------------------------------------- +read_restart.cpp:// ---------------------------------------------------------------------- +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +read_restart.cpp:/* ---------------------------------------------------------------------- +read_restart.cpp:------------------------------------------------------------------------- */ +region_block.cpp:/* ---------------------------------------------------------------------- +region_block.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +region_block.cpp: http://lammps.sandia.gov, Sandia National Laboratories +region_block.cpp:------------------------------------------------------------------------- */ +region_block.cpp:/* ---------------------------------------------------------------------- */ +region_block.cpp: // error check +region_block.cpp: // extent of block +region_block.cpp: // particle could be close to all 6 planes +region_block.cpp: // particle can only touch 3 planes +region_block.cpp: // open face data structs +region_block.cpp: // face[0] +region_block.cpp: // face[1] +region_block.cpp: // face[2] +region_block.cpp: // face[3] +region_block.cpp: // face[4] +region_block.cpp: // face[5] +region_block.cpp:/* ---------------------------------------------------------------------- */ +region_block.cpp:/* ---------------------------------------------------------------------- +region_block.cpp:------------------------------------------------------------------------- */ +region_block.cpp:/* ---------------------------------------------------------------------- +region_block.cpp: no contact if outside (possible if called from union/intersect) +region_block.cpp:------------------------------------------------------------------------- */ +region_block.cpp: // x is exterior to block +region_block.cpp: // x is interior to block or on its surface +region_block.cpp:/* ---------------------------------------------------------------------- +region_block.cpp: no contact if inside (possible if called from union/intersect) +region_block.cpp:------------------------------------------------------------------------- */ +region_block.cpp: // x is far enough from block that there is no contact +region_block.cpp: // x is interior to block +region_block.cpp: // x is exterior to block or on its surface +region_block.cpp: // xp,yp,zp = point on surface of block that x is closest to +region_block.cpp: // could be edge or corner pt of block +region_block.cpp: // do not add contact point if r >= cutoff +region_block.cpp:/*------------------------------------------------------------------------ +region_block.cpp:--------------------------------------------------------------------------*/ +region_block.cpp: // check if point projects inside of face +region_block.cpp: // check each edge +region_block.cpp:/*------------------------------------------------------------------------ +region_block.cpp:--------------------------------------------------------------------------*/ +region_cone.cpp:/* ---------------------------------------------------------------------- +region_cone.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +region_cone.cpp: http://lammps.sandia.gov, Sandia National Laboratories +region_cone.cpp:------------------------------------------------------------------------- */ +region_cone.cpp:/* ---------------------------------------------------------------------- +region_cone.cpp:------------------------------------------------------------------------- */ +region_cone.cpp:/* ---------------------------------------------------------------------- */ +region_cone.cpp: // check open face settings +region_cone.cpp: // error check +region_cone.cpp: // extent of cone +region_cone.cpp: // particle could be close to cone surface and 2 ends +region_cone.cpp: // particle can only touch surface and 1 end +region_cone.cpp:/* ---------------------------------------------------------------------- */ +region_cone.cpp:/* ---------------------------------------------------------------------- +region_cone.cpp:------------------------------------------------------------------------- */ +region_cone.cpp: currentradius = radiuslo + (x-lo)*(radiushi-radiuslo)/(hi-lo); +region_cone.cpp: currentradius = radiuslo + (y-lo)*(radiushi-radiuslo)/(hi-lo); +region_cone.cpp: currentradius = radiuslo + (z-lo)*(radiushi-radiuslo)/(hi-lo); +region_cone.cpp:/* ---------------------------------------------------------------------- +region_cone.cpp: no contact if outside (possible if called from union/intersect) +region_cone.cpp:------------------------------------------------------------------------- */ +region_cone.cpp: currentradius = radiuslo + (x[0]-lo)*(radiushi-radiuslo)/(hi-lo); +region_cone.cpp: // x is exterior to cone +region_cone.cpp: // x is interior to cone or on its surface +region_cone.cpp: // surflo = pt on outer circle of bottom end plane, same dir as x vs axis +region_cone.cpp: // surfhi = pt on outer circle of top end plane, same dir as x vs axis +region_cone.cpp: surflo[1] = c1 + del1*radiuslo/r; +region_cone.cpp: surflo[2] = c2 + del2*radiuslo/r; +region_cone.cpp: surfhi[1] = c1 + del1*radiushi/r; +region_cone.cpp: surfhi[2] = c2 + del2*radiushi/r; +region_cone.cpp: (radiushi-radiuslo)/(hi-lo)); +region_cone.cpp: (radiushi-radiuslo)/(hi-lo); +region_cone.cpp: // y is exterior to cone +region_cone.cpp: // y is interior to cone or on its surface +region_cone.cpp: // surflo = pt on outer circle of bottom end plane, same dir as y vs axis +region_cone.cpp: // surfhi = pt on outer circle of top end plane, same dir as y vs axis +region_cone.cpp: surflo[0] = c1 + del1*radiuslo/r; +region_cone.cpp: surflo[2] = c2 + del2*radiuslo/r; +region_cone.cpp: surfhi[0] = c1 + del1*radiushi/r; +region_cone.cpp: surfhi[2] = c2 + del2*radiushi/r; +region_cone.cpp: (radiushi-radiuslo)/(hi-lo)); +region_cone.cpp: currentradius = radiuslo + (x[2]-lo)*(radiushi-radiuslo)/(hi-lo); +region_cone.cpp: // z is exterior to cone +region_cone.cpp: // z is interior to cone or on its surface +region_cone.cpp: // surflo = pt on outer circle of bottom end plane, same dir as z vs axis +region_cone.cpp: // surfhi = pt on outer circle of top end plane, same dir as z vs axis +region_cone.cpp: surflo[0] = c1 + del1*radiuslo/r; +region_cone.cpp: surflo[1] = c2 + del2*radiuslo/r; +region_cone.cpp: surfhi[0] = c1 + del1*radiushi/r; +region_cone.cpp: surfhi[1] = c2 + del2*radiushi/r; +region_cone.cpp: (radiushi-radiuslo)/(hi-lo)); +region_cone.cpp:/* ---------------------------------------------------------------------- +region_cone.cpp: no contact if inside (possible if called from union/intersect) +region_cone.cpp:------------------------------------------------------------------------- */ +region_cone.cpp: currentradius = radiuslo + (x[0]-lo)*(radiushi-radiuslo)/(hi-lo); +region_cone.cpp: // radius of curvature, only used for granular walls +region_cone.cpp: // x is far enough from cone that there is no contact +region_cone.cpp: // x is interior to cone +region_cone.cpp: // x is exterior to cone or on its surface +region_cone.cpp: // corner1234 = 4 corner pts of half trapezoid = cone surf in plane of x +region_cone.cpp: // project x to 3 line segments in half trapezoid (4th is axis of cone) +region_cone.cpp: // nearest = point on surface of cone that x is closest to +region_cone.cpp: // could be edge of cone +region_cone.cpp: // do not add contact point if r >= cutoff +region_cone.cpp: corner1[1] = c1 + del1*radiuslo/r; +region_cone.cpp: corner1[2] = c2 + del2*radiuslo/r; +region_cone.cpp: corner2[1] = c1 + del1*radiushi/r; +region_cone.cpp: corner2[2] = c2 + del2*radiushi/r; +region_cone.cpp: crad = -2.0*(radiuslo + (nearest[0]-lo)*(radiushi-radiuslo)/(hi-lo)); +region_cone.cpp: currentradius = radiuslo + (x[1]-lo)*(radiushi-radiuslo)/(hi-lo); +region_cone.cpp: // radius of curvature, only used for granular walls +region_cone.cpp: // y is far enough from cone that there is no contact +region_cone.cpp: // y is interior to cone +region_cone.cpp: // y is exterior to cone or on its surface +region_cone.cpp: // corner1234 = 4 corner pts of half trapezoid = cone surf in plane of y +region_cone.cpp: // project x to 3 line segments in half trapezoid (4th is axis of cone) +region_cone.cpp: // nearest = point on surface of cone that y is closest to +region_cone.cpp: // could be edge of cone +region_cone.cpp: // do not add contact point if r >= cutoff +region_cone.cpp: corner1[0] = c1 + del1*radiuslo/r; +region_cone.cpp: corner1[2] = c2 + del2*radiuslo/r; +region_cone.cpp: corner2[0] = c1 + del1*radiushi/r; +region_cone.cpp: corner2[2] = c2 + del2*radiushi/r; +region_cone.cpp: crad = -2.0*(radiuslo + (nearest[1]-lo)*(radiushi-radiuslo)/(hi-lo)); +region_cone.cpp: currentradius = radiuslo + (x[2]-lo)*(radiushi-radiuslo)/(hi-lo); +region_cone.cpp: // radius of curvature, only used for granular walls +region_cone.cpp: // z is far enough from cone that there is no contact +region_cone.cpp: // z is interior to cone +region_cone.cpp: // z is exterior to cone or on its surface +region_cone.cpp: // corner1234 = 4 corner pts of half trapezoid = cone surf in plane of z +region_cone.cpp: // project x to 3 line segments in half trapezoid (4th is axis of cone) +region_cone.cpp: // nearest = point on surface of cone that z is closest to +region_cone.cpp: // could be edge of cone +region_cone.cpp: // do not add contact point if r >= cutoff +region_cone.cpp: corner1[0] = c1 + del1*radiuslo/r; +region_cone.cpp: corner1[1] = c2 + del2*radiuslo/r; +region_cone.cpp: corner2[0] = c1 + del1*radiushi/r; +region_cone.cpp: corner2[1] = c2 + del2*radiushi/r; +region_cone.cpp: crad = -2.0*(radiuslo + (nearest[2]-lo)*(radiushi-radiuslo)/(hi-lo)); +region_cone.cpp:/* ---------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +region.cpp: http://lammps.sandia.gov, Sandia National Laboratories +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp: return 1 if region is dynamic (moves/rotates) or has variable shape +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp: also insures variables are invoked by all procs even those w/out atoms +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp:------------------------------------------------------------------------- */ +region.cpp: // one of surface_int/ext() will return 0 +region.cpp: // so no need to worry about offset of contact indices +region.cpp:/* ---------------------------------------------------------------------- +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp: pre-compute dx,dy,dz and theta for a moving/rotating region +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp: sign of angle determines whether rotating forward/backward in time +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp:------------------------------------------------------------------------- */ +region.cpp: // option defaults +region.cpp: // additional checks on valid face index are done by region classes +region.cpp: // error check +region.cpp: // setup scaling +region.cpp: // runit = unit vector along rotation axis +region.cpp: runit[0] = axis[0]/len; +region.cpp: runit[1] = axis[1]/len; +region.cpp: runit[2] = axis[2]/len; +region.cpp:/* ---------------------------------------------------------------------- +region.cpp:------------------------------------------------------------------------- */ +region.cpp: double t = MathExtra::dot3(ca,ba) / MathExtra::dot3(ba,ba); +region.cpp:/* ---------------------------------------------------------------------- +region.cpp: necessary b/c motion variables are for displacement & theta +region.cpp: called by fix wall/gran/region every timestep +region.cpp:------------------------------------------------------------------------- */ +region.cpp: v[0] = (dx - prev[0])/update->dt; +region.cpp: v[1] = (dy - prev[1])/update->dt; +region.cpp: v[2] = (dz - prev[2])/update->dt; +region.cpp: double angvel = (theta-prev[3]) / update->dt; +region.cpp:/* ---------------------------------------------------------------------- +region.cpp: since contacts only store delx/y/z, need to pass particle coords +region.cpp: called by fix/wall/gran/region every contact every timestep +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp: used by restart of fix/wall/gran/region +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp: region writes its current style, id, number of sub-regions, position/angle +region.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp: if they match current region, also read previous position/angle +region.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme +region.cpp:------------------------------------------------------------------------- */ +region.cpp:/* ---------------------------------------------------------------------- +region.cpp:------------------------------------------------------------------------- */ +region_cylinder.cpp:/* ---------------------------------------------------------------------- +region_cylinder.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +region_cylinder.cpp: http://lammps.sandia.gov, Sandia National Laboratories +region_cylinder.cpp:------------------------------------------------------------------------- */ +region_cylinder.cpp:/* ---------------------------------------------------------------------- */ +region_cylinder.cpp: // check open face settings +region_cylinder.cpp: // error check +region_cylinder.cpp: // extent of cylinder +region_cylinder.cpp: // for variable radius, uses initial radius +region_cylinder.cpp: // particle could be close to cylinder surface and 2 ends +region_cylinder.cpp: // particle can only touch surface and 1 end +region_cylinder.cpp:/* ---------------------------------------------------------------------- */ +region_cylinder.cpp:/* ---------------------------------------------------------------------- */ +region_cylinder.cpp:/* ---------------------------------------------------------------------- +region_cylinder.cpp:------------------------------------------------------------------------- */ +region_cylinder.cpp:/* ---------------------------------------------------------------------- +region_cylinder.cpp: no contact if outside (possible if called from union/intersect) +region_cylinder.cpp:------------------------------------------------------------------------- */ +region_cylinder.cpp: // x is exterior to cylinder +region_cylinder.cpp: // x is interior to cylinder or on its surface +region_cylinder.cpp: contact[n].dely = del1*(1.0-radius/r); +region_cylinder.cpp: contact[n].delz = del2*(1.0-radius/r); +region_cylinder.cpp: // y is exterior to cylinder +region_cylinder.cpp: // y is interior to cylinder or on its surface +region_cylinder.cpp: contact[n].delx = del1*(1.0-radius/r); +region_cylinder.cpp: contact[n].delz = del2*(1.0-radius/r); +region_cylinder.cpp: // z is exterior to cylinder +region_cylinder.cpp: // z is interior to cylinder or on its surface +region_cylinder.cpp: contact[n].delx = del1*(1.0-radius/r); +region_cylinder.cpp: contact[n].dely = del2*(1.0-radius/r); +region_cylinder.cpp:/* ---------------------------------------------------------------------- +region_cylinder.cpp: no contact if inside (possible if called from union/intersect) +region_cylinder.cpp:------------------------------------------------------------------------- */ +region_cylinder.cpp: // radius of curvature for granular +region_cylinder.cpp: // 0 for flat surfaces (infinite case), 2*radius for curved portion +region_cylinder.cpp: // x is far enough from cylinder that there is no contact +region_cylinder.cpp: // x is interior to cylinder +region_cylinder.cpp: // x is exterior to cylinder or on its surface +region_cylinder.cpp: // xp,yp,zp = point on surface of cylinder that x is closest to +region_cylinder.cpp: // could be edge of cylinder +region_cylinder.cpp: // do not add contact point if r >= cutoff +region_cylinder.cpp: yp = c1 + del1*radius/r; +region_cylinder.cpp: zp = c2 + del2*radius/r; +region_cylinder.cpp: // closest point on curved surface +region_cylinder.cpp: yp = c1 + del1*radius/r; +region_cylinder.cpp: zp = c2 + del2*radius/r; +region_cylinder.cpp: // closest point on bottom cap +region_cylinder.cpp: // closest point on top cap +region_cylinder.cpp: // y is far enough from cylinder that there is no contact +region_cylinder.cpp: // y is interior to cylinder +region_cylinder.cpp: // y is exterior to cylinder or on its surface +region_cylinder.cpp: // xp,yp,zp = point on surface of cylinder that x is closest to +region_cylinder.cpp: // could be edge of cylinder +region_cylinder.cpp: // do not add contact point if r >= cutoff +region_cylinder.cpp: xp = c1 + del1*radius/r; +region_cylinder.cpp: zp = c2 + del2*radius/r; +region_cylinder.cpp: // closest point on curved surface +region_cylinder.cpp: xp = c1 + del1*radius/r; +region_cylinder.cpp: zp = c2 + del2*radius/r; +region_cylinder.cpp: // closest point on bottom cap +region_cylinder.cpp: // closest point on top cap +region_cylinder.cpp: // z is far enough from cylinder that there is no contact +region_cylinder.cpp: // z is interior to cylinder +region_cylinder.cpp: // z is exterior to cylinder or on its surface +region_cylinder.cpp: // xp,yp,zp = point on surface of cylinder that x is closest to +region_cylinder.cpp: // could be edge of cylinder +region_cylinder.cpp: // do not add contact point if r >= cutoff +region_cylinder.cpp: xp = c1 + del1*radius/r; +region_cylinder.cpp: yp = c2 + del2*radius/r; +region_cylinder.cpp: // closest point on curved surface +region_cylinder.cpp: xp = c1 + del1*radius/r; +region_cylinder.cpp: yp = c2 + del2*radius/r; +region_cylinder.cpp: // closest point on bottom cap +region_cylinder.cpp: // closest point on top cap +region_cylinder.cpp:/* ---------------------------------------------------------------------- +region_cylinder.cpp:------------------------------------------------------------------------- */ +region_cylinder.cpp:/* ---------------------------------------------------------------------- +region_cylinder.cpp:------------------------------------------------------------------------- */ +region_cylinder.cpp:/* ---------------------------------------------------------------------- +region_cylinder.cpp: called once per timestep by fix/wall/gran/region. +region_cylinder.cpp:------------------------------------------------------------------------- */ +region_cylinder.cpp:/* ---------------------------------------------------------------------- +region_cylinder.cpp:------------------------------------------------------------------------- */ +region_cylinder.cpp: double delx, dely, delz; // Displacement of contact point in x,y,z +region_cylinder.cpp: dely = (xc[1] - xcenter[1])*(1 - rprev/radius); +region_cylinder.cpp: delz = (xc[2] - xcenter[2])*(1 - rprev/radius); +region_cylinder.cpp: delx = (xc[0] - xcenter[0])*(1 - rprev/radius); +region_cylinder.cpp: delz = (xc[2] - xcenter[2])*(1 - rprev/radius); +region_cylinder.cpp: delx = (xc[0] - xcenter[0])*(1 - rprev/radius); +region_cylinder.cpp: dely = (xc[1] - xcenter[1])*(1 - rprev/radius); +region_cylinder.cpp: vwall[0] += delx/update->dt; +region_cylinder.cpp: vwall[1] += dely/update->dt; +region_cylinder.cpp: vwall[2] += delz/update->dt; +region_cylinder.cpp: //printf ("R is %g, prev %g, velocity of wall at %g %g %g is %g %g %g\n",radius,rprev,xc[0],xc[1],xc[2],vwall[0],vwall[1],vwall[2]); +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +region_intersect.cpp: http://lammps.sandia.gov, Sandia National Laboratories +region_intersect.cpp:------------------------------------------------------------------------- */ +region_intersect.cpp:/* ---------------------------------------------------------------------- */ +region_intersect.cpp: // build list of regions to intersect +region_intersect.cpp: // store sub-region IDs in idsub +region_intersect.cpp: // this region is variable shape or dynamic if any of sub-regions are +region_intersect.cpp: // extent of intersection of regions +region_intersect.cpp: // has bounding box if interior and any sub-region has bounding box +region_intersect.cpp: // possible contacts = sum of possible contacts in all sub-regions +region_intersect.cpp: // for near contacts and touching contacts +region_intersect.cpp:/* ---------------------------------------------------------------------- */ +region_intersect.cpp:/* ---------------------------------------------------------------------- */ +region_intersect.cpp: // re-build list of sub-regions in case other regions were deleted +region_intersect.cpp: // error if a sub-region was deleted +region_intersect.cpp: // init the sub-regions +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp:------------------------------------------------------------------------- */ +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp:------------------------------------------------------------------------- */ +region_intersect.cpp: // increment by cmax instead of tmax to insure +region_intersect.cpp: // possible wall IDs for sub-regions are non overlapping +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp: (1) flip interior/exterior flag of each sub-region +region_intersect.cpp: (4) flip interior/exterior flags back to original settings +region_intersect.cpp:------------------------------------------------------------------------- */ +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp:------------------------------------------------------------------------- */ +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp: move/rotate all sub-regions +region_intersect.cpp:------------------------------------------------------------------------- */ +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp: get translational/angular velocities of all subregions +region_intersect.cpp:------------------------------------------------------------------------- */ +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp: used by restart of fix/wall/gran/region +region_intersect.cpp:------------------------------------------------------------------------- */ +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp: region writes its current position/angle +region_intersect.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme +region_intersect.cpp:------------------------------------------------------------------------- */ +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp: region reads its previous position/angle +region_intersect.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme +region_intersect.cpp:------------------------------------------------------------------------- */ +region_intersect.cpp:/* ---------------------------------------------------------------------- +region_intersect.cpp:------------------------------------------------------------------------- */ +region_plane.cpp:/* ---------------------------------------------------------------------- +region_plane.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +region_plane.cpp: http://lammps.sandia.gov, Sandia National Laboratories +region_plane.cpp:------------------------------------------------------------------------- */ +region_plane.cpp:/* ---------------------------------------------------------------------- */ +region_plane.cpp: // enforce unit normal +region_plane.cpp: normal[0] /= sqrt(rsq); +region_plane.cpp: normal[1] /= sqrt(rsq); +region_plane.cpp: normal[2] /= sqrt(rsq); +region_plane.cpp: // plane has no bounding box +region_plane.cpp:/* ---------------------------------------------------------------------- */ +region_plane.cpp:/* ---------------------------------------------------------------------- +region_plane.cpp:------------------------------------------------------------------------- */ +region_plane.cpp:/* ---------------------------------------------------------------------- +region_plane.cpp: no contact if on other side (possible if called from union/intersect) +region_plane.cpp:------------------------------------------------------------------------- */ +region_plane.cpp:/* ---------------------------------------------------------------------- +region_plane.cpp: no contact if on other side (possible if called from union/intersect) +region_plane.cpp:------------------------------------------------------------------------- */ +region_prism.cpp:/* ---------------------------------------------------------------------- +region_prism.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +region_prism.cpp: http://lammps.sandia.gov, Sandia National Laboratories +region_prism.cpp:------------------------------------------------------------------------- */ +region_prism.cpp:/* ---------------------------------------------------------------------- +region_prism.cpp:------------------------------------------------------------------------- */ +region_prism.cpp:/* ---------------------------------------------------------------------- */ +region_prism.cpp: // error check +region_prism.cpp: // prism cannot be 0 thickness in any dim, else inverse blows up +region_prism.cpp: // non-zero tilt values cannot be used if either dim is INF on both ends +region_prism.cpp: // extent of prism +region_prism.cpp: // particle could be close to all 6 planes +region_prism.cpp: // particle can only touch 3 planes +region_prism.cpp: // h = transformation matrix from tilt coords (0-1) to box coords (xyz) +region_prism.cpp: // columns of h are edge vectors of tilted box +region_prism.cpp: // hinv = transformation matrix from box coords to tilt coords +region_prism.cpp: // both h and hinv are upper triangular +region_prism.cpp: // since 1st edge of prism is along x-axis +region_prism.cpp: // and bottom face of prism is in xy plane +region_prism.cpp: hinv[0][0] = 1.0/h[0][0]; +region_prism.cpp: hinv[0][1] = -h[0][1] / (h[0][0]*h[1][1]); +region_prism.cpp: hinv[0][2] = (h[0][1]*h[1][2] - h[0][2]*h[1][1]) / (h[0][0]*h[1][1]*h[2][2]); +region_prism.cpp: hinv[1][1] = 1.0/h[1][1]; +region_prism.cpp: hinv[1][2] = -h[1][2] / (h[1][1]*h[2][2]); +region_prism.cpp: hinv[2][2] = 1.0/h[2][2]; +region_prism.cpp: // corners = 8 corner points of prism +region_prism.cpp: // order = x varies fastest, then y, finally z +region_prism.cpp: // clo/chi = lo and hi corner pts of prism +region_prism.cpp: // face = 6 inward-facing unit normals to prism faces +region_prism.cpp: // order = xy plane, xz plane, yz plane +region_prism.cpp: // remap open face indices to be consistent +region_prism.cpp: // tri = 3 vertices (0-7) in each of 12 triangles on 6 faces +region_prism.cpp: // verts in each tri are ordered so that right-hand rule gives inward norm +region_prism.cpp: // order = xy plane, xz plane, yz plane +region_prism.cpp:/* ---------------------------------------------------------------------- */ +region_prism.cpp:/* ---------------------------------------------------------------------- +region_prism.cpp: abc = Hinv * (xyz - xyz/lo) +region_prism.cpp: xyz/lo = lower-left corner of prism +region_prism.cpp:------------------------------------------------------------------------- */ +region_prism.cpp:/* ---------------------------------------------------------------------- +region_prism.cpp: no contact if outside (possible if called from union/intersect) +region_prism.cpp:------------------------------------------------------------------------- */ +region_prism.cpp: // x is exterior to prism +region_prism.cpp: // x is interior to prism or on its surface +region_prism.cpp:/* ---------------------------------------------------------------------- +region_prism.cpp: no contact if inside (possible if called from union/intersect) +region_prism.cpp:------------------------------------------------------------------------- */ +region_prism.cpp: // x is far enough from prism that there is no contact +region_prism.cpp: // x is interior to prism +region_prism.cpp: // x is exterior to prism or on its surface +region_prism.cpp: // xp,yp,zp = point on surface of prism that x is closest to +region_prism.cpp: // could be edge or corner pt of prism +region_prism.cpp: // do not add contact point if r >= cutoff +region_prism.cpp:/* ---------------------------------------------------------------------- +region_prism.cpp:------------------------------------------------------------------------- */ +region_prism.cpp: // generate successive xnear points, one nearest to x is (xp,yp,zp) +region_prism.cpp: // loop over 6 faces and 2 triangles in each face +region_prism.cpp: // xproj = x projected to plane of triangle +region_prism.cpp: // if xproj is inside or on triangle boundary, that is xnear +region_prism.cpp: // else: loop over 3 edges of triangle +region_prism.cpp: // compute distance to edge line +region_prism.cpp: // xnear = nearest point on line to xproj, bounded by segment end pts +region_prism.cpp: iface = itri/2; +region_prism.cpp:/* ---------------------------------------------------------------------- +region_prism.cpp:------------------------------------------------------------------------- */ +region_prism.cpp:/* ---------------------------------------------------------------------- */ +region_sphere.cpp:/* ---------------------------------------------------------------------- +region_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +region_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories +region_sphere.cpp:------------------------------------------------------------------------- */ +region_sphere.cpp:/* ---------------------------------------------------------------------- */ +region_sphere.cpp: // error check +region_sphere.cpp: // extent of sphere +region_sphere.cpp: // for variable radius, uses initial radius +region_sphere.cpp:/* ---------------------------------------------------------------------- */ +region_sphere.cpp:/* ---------------------------------------------------------------------- */ +region_sphere.cpp:/* ---------------------------------------------------------------------- +region_sphere.cpp:------------------------------------------------------------------------- */ +region_sphere.cpp:/* ---------------------------------------------------------------------- +region_sphere.cpp: no contact if outside (possible if called from union/intersect) +region_sphere.cpp:------------------------------------------------------------------------- */ +region_sphere.cpp: contact[0].delx = delx*(1.0-radius/r); +region_sphere.cpp: contact[0].dely = dely*(1.0-radius/r); +region_sphere.cpp: contact[0].delz = delz*(1.0-radius/r); +region_sphere.cpp:/* ---------------------------------------------------------------------- +region_sphere.cpp: no contact if inside (possible if called from union/intersect) +region_sphere.cpp:------------------------------------------------------------------------- */ +region_sphere.cpp: contact[0].delx = delx*(1.0-radius/r); +region_sphere.cpp: contact[0].dely = dely*(1.0-radius/r); +region_sphere.cpp: contact[0].delz = delz*(1.0-radius/r); +region_sphere.cpp:/* ---------------------------------------------------------------------- +region_sphere.cpp:------------------------------------------------------------------------- */ +region_sphere.cpp:/* ---------------------------------------------------------------------- +region_sphere.cpp:------------------------------------------------------------------------- */ +region_sphere.cpp:/* ---------------------------------------------------------------------- +region_sphere.cpp: called once per timestep by fix/wall/gran/region. +region_sphere.cpp:------------------------------------------------------------------------- */ +region_sphere.cpp:/* ---------------------------------------------------------------------- +region_sphere.cpp:------------------------------------------------------------------------- */ +region_sphere.cpp: double delx, dely, delz; // Displacement of contact point in x,y,z +region_sphere.cpp: delx = (xc[0] - xcenter[0])*(1 - rprev/radius); +region_sphere.cpp: dely = (xc[1] - xcenter[1])*(1 - rprev/radius); +region_sphere.cpp: delz = (xc[2] - xcenter[2])*(1 - rprev/radius); +region_sphere.cpp: vwall[0] += delx/update->dt; +region_sphere.cpp: vwall[1] += dely/update->dt; +region_sphere.cpp: vwall[2] += delz/update->dt; +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +region_union.cpp: http://lammps.sandia.gov, Sandia National Laboratories +region_union.cpp:------------------------------------------------------------------------- */ +region_union.cpp:/* ---------------------------------------------------------------------- */ +region_union.cpp: // build list of region indices to union +region_union.cpp: // store sub-region IDs in idsub +region_union.cpp: // this region is variable shape or dynamic if any of sub-regions are +region_union.cpp: // extent of union of regions +region_union.cpp: // has bounding box if interior and all sub-regions have bounding box +region_union.cpp: // possible contacts = sum of possible contacts in all sub-regions +region_union.cpp: // for near contacts and touching contacts +region_union.cpp:/* ---------------------------------------------------------------------- */ +region_union.cpp:/* ---------------------------------------------------------------------- */ +region_union.cpp: // re-build list of sub-regions in case other regions were deleted +region_union.cpp: // error if a sub-region was deleted +region_union.cpp: // init the sub-regions +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp:------------------------------------------------------------------------- */ +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp:------------------------------------------------------------------------- */ +region_union.cpp: // increment by cmax instead of tmax to insure +region_union.cpp: // possible wall IDs for sub-regions are non overlapping +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp: (1) flip interior/exterior flag of each sub-region +region_union.cpp: (4) flip interior/exterior flags back to original settings +region_union.cpp:------------------------------------------------------------------------- */ +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp:------------------------------------------------------------------------- */ +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp: move/rotate all sub-regions +region_union.cpp:------------------------------------------------------------------------- */ +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp: get translational/angular velocities of all subregions +region_union.cpp:------------------------------------------------------------------------- */ +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp: used by restart of fix/wall/gran/region +region_union.cpp:------------------------------------------------------------------------- */ +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp: region writes its current position/angle +region_union.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme +region_union.cpp:------------------------------------------------------------------------- */ +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp: region reads its previous position/angle +region_union.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme +region_union.cpp:------------------------------------------------------------------------- */ +region_union.cpp:/* ---------------------------------------------------------------------- +region_union.cpp:------------------------------------------------------------------------- */ +replicate.cpp:/* ---------------------------------------------------------------------- +replicate.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +replicate.cpp: http://lammps.sandia.gov, Sandia National Laboratories +replicate.cpp:------------------------------------------------------------------------- */ +replicate.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files +replicate.cpp:/* ---------------------------------------------------------------------- */ +replicate.cpp:/* ---------------------------------------------------------------------- */ +replicate.cpp: // nrep = total # of replications +replicate.cpp: // error and warning checks +replicate.cpp: // maxtag = largest atom tag across all existing atoms +replicate.cpp: // maxmol = largest molecule tag across all existing atoms +replicate.cpp: // unmap existing atoms via image flags +replicate.cpp: // communication buffer for all my atom's info +replicate.cpp: // max_size = largest buffer needed by any proc +replicate.cpp: // must do before new Atom class created, +replicate.cpp: // since size_restart() uses atom->nlocal +replicate.cpp: // old = original atom class +replicate.cpp: // atom = new replicated atom class +replicate.cpp: // also set atomKK for Kokkos version of Atom class +replicate.cpp: // check that new system will not be too large +replicate.cpp: // new tags cannot exceed MAXTAGINT +replicate.cpp: // new system sizes cannot exceed MAXBIGINT +replicate.cpp: // assign atom and topology counts in new class from old one +replicate.cpp: // store old simulation box +replicate.cpp: // setup new simulation box +replicate.cpp: // new problem setup using new box boundaries +replicate.cpp: else n = static_cast (LB_FACTOR * atom->natoms / nprocs); +replicate.cpp: // copy type arrays to new atom class +replicate.cpp: // set bounds for my proc +replicate.cpp: // if periodic and I am lo/hi proc, adjust bounds by EPSILON +replicate.cpp: // insures all replicated atoms will be owned even with round-off +replicate.cpp: // loop over all procs +replicate.cpp: // if this iteration of loop is me: +replicate.cpp: // pack my unmapped atom data into buf +replicate.cpp: // bcast it to all other procs +replicate.cpp: // performs 3d replicate loop with while loop over atoms in buf +replicate.cpp: // x = new replicated position, remapped into simulation box +replicate.cpp: // unpack atom into new atom class from buf if I own it +replicate.cpp: // adjust tag, mol #, coord, topology info as needed +replicate.cpp: // while loop over one proc's atom list +replicate.cpp: // free communication buffer and old atom class +replicate.cpp: // check that all atoms were assigned to procs +replicate.cpp: // check that atom IDs are valid +replicate.cpp: // create global mapping of atoms +replicate.cpp: // create special bond lists for molecular systems +rerun.cpp:/* ---------------------------------------------------------------------- +rerun.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +rerun.cpp: http://lammps.sandia.gov, Sandia National Laboratories +rerun.cpp:------------------------------------------------------------------------- */ +rerun.cpp:/* ---------------------------------------------------------------------- */ +rerun.cpp:/* ---------------------------------------------------------------------- */ +rerun.cpp: // list of dump files = args until a keyword +rerun.cpp: // parse optional args up until "dump" +rerun.cpp: // user MAXBIGINT -1 so Output can add 1 to it and still be a big int +rerun.cpp: // pass list of filenames to ReadDump +rerun.cpp: // along with post-"dump" args and post-"format" args +rerun.cpp: // perform the pseudo run +rerun.cpp: // invoke lmp->init() only once +rerun.cpp: // read all relevant snapshots +rerun.cpp: // use setup_minimal() since atoms are already owned by correct procs +rerun.cpp: // addstep_compute_all() insures energy/virial computed on every snapshot +rerun.cpp: // insure thermo output on last dump timestep +rerun.cpp: // set update->nsteps to ndump for Finish stats to print +rerun.cpp: // clean-up +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +respa.cpp: http://lammps.sandia.gov, Sandia National Laboratories +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp:/* ---------------------------------------------------------------------- */ +respa.cpp: // set level at which each force is computed +respa.cpp: // argument settings override defaults +respa.cpp: // defaults for hybrid pair styles +respa.cpp: // the hybrid keyword requires a hybrid pair style +respa.cpp: // each hybrid sub-style needs to be assigned to a respa level +respa.cpp: // cannot specify both pair and inner/middle/outer +respa.cpp: error->all(FLERR,"Cannot set both respa pair and inner/middle/outer"); +respa.cpp: // if either inner and outer is specified, then both must be +respa.cpp: // middle cannot be set without inner/outer +respa.cpp: error->all(FLERR,"Cannot set respa middle without inner/outer"); +respa.cpp: // cannot combine hybrid with any of pair/inner/middle/outer +respa.cpp: "any of pair/inner/middle/outer"); +respa.cpp: // set defaults if user did not specify level +respa.cpp: // bond to innermost level +respa.cpp: // angle same as bond, dihedral same as angle, improper same as dihedral +respa.cpp: // pair to outermost level if no inner/middle/outer +respa.cpp: // inner/middle/outer have no defaults +respa.cpp: // kspace same as pair or outer +respa.cpp: // print respa levels +respa.cpp: // check that levels are in correct order +respa.cpp: // warn if any levels are devoid of forces +respa.cpp: // check cutoff consistency if inner/middle/outer are enabled +respa.cpp: // set outer pair of cutoffs to inner pair if middle is not enabled +respa.cpp: // ensure that pair->compute() is run properly +respa.cpp: // when the hybrid keyword is not used +respa.cpp: // allocate other needed arrays +respa.cpp:/* ---------------------------------------------------------------------- */ +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp: // warn if no fixes +respa.cpp: // create fix needed for storing atom-based respa level forces +respa.cpp: // will delete it at end of run +respa.cpp: // if supported, we also store torques on a per-level basis +respa.cpp: // insure respa inner/middle/outer is using Pair class that supports it +respa.cpp: error->all(FLERR,"Pair style does not support rRESPA inner/middle/outer"); +respa.cpp: // virial_style = 1 (explicit) since never computed implicitly like Verlet +respa.cpp: // setup lists of computes for global and per-atom PE and pressure +respa.cpp: // detect if fix omp is present and will clear force arrays +respa.cpp: // set flags for arrays to clear in force_clear() +respa.cpp: // step[] = timestep for each level +respa.cpp: step[ilevel] = step[ilevel+1]/loop[ilevel]; +respa.cpp: // set newton flag for each level +respa.cpp: // orthogonal vs triclinic simulation box +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp: // setup domain, communication and neighboring +respa.cpp: // acquire ghosts +respa.cpp: // build neighbor lists +respa.cpp: // compute all forces +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp: // setup domain, communication and neighboring +respa.cpp: // acquire ghosts +respa.cpp: // build neighbor lists +respa.cpp: // compute all forces +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp: // needed in case end_of_step() or output() use total force +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp:/* ---------------------------------------------------------------------- */ +respa.cpp: step[ilevel] = step[ilevel+1]/loop[ilevel]; +respa.cpp:/* ---------------------------------------------------------------------- */ +respa.cpp: // at outermost level, check on rebuilding neighbor list +respa.cpp: // at innermost level, communicate +respa.cpp: // at middle levels, do nothing +respa.cpp: // rRESPA recursion thru all levels +respa.cpp: // this used to be before neigh list build, +respa.cpp: // which prevented per-atom energy/stress being tallied correctly +respa.cpp: // b/c atoms migrated to new procs between short/long force calls +respa.cpp: // now they migrate at very start of rRESPA timestep, before all forces +respa.cpp: // force computations +respa.cpp: // important that ordering is same as Verlet +respa.cpp: // so that any order dependencies are the same +respa.cpp: // when potentials are invoked at same level +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp: // clear global force array +respa.cpp: // if either newton flag is set, also include ghosts +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp:/* ---------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +respa.cpp:/*----------------------------------------------------------------------- +respa.cpp:------------------------------------------------------------------------- */ +run.cpp:/* ---------------------------------------------------------------------- +run.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +run.cpp: http://lammps.sandia.gov, Sandia National Laboratories +run.cpp:------------------------------------------------------------------------- */ +run.cpp:/* ---------------------------------------------------------------------- */ +run.cpp:/* ---------------------------------------------------------------------- */ +run.cpp: // ignore run command, if walltime limit was already reached +run.cpp: // parse optional args +run.cpp: // all remaining args are commands +run.cpp: // first,last = arg index of first/last commands +run.cpp: // set ncommands = 0 if single command and it is NULL +run.cpp: // set nsteps as integer, using upto value if specified +run.cpp: // error check +run.cpp: error->all(FLERR,"Invalid run command start/stop value"); +run.cpp: error->all(FLERR,"Invalid run command start/stop value"); +run.cpp: // if nevery, make copies of arg strings that are commands +run.cpp: // required because re-parsing commands via input->one() will wipe out args +run.cpp: // perform a single run +run.cpp: // use start/stop to set begin/end step +run.cpp: // if pre or 1st run, do System init/setup, +run.cpp: // else just init timer and setup output +run.cpp: // if post, do full Finish, else just print time +run.cpp: // perform multiple runs optionally interleaved with invocation command(s) +run.cpp: // use start/stop to set begin/end step +run.cpp: // if pre or 1st iteration of multiple runs, do System init/setup, +run.cpp: // else just init timer and setup output +run.cpp: // if post or last iteration, do full Finish, else just print time +run.cpp: // wrap command invocation with clearstep/addstep +run.cpp: // since a command may invoke computes via variables +set.cpp:/* ---------------------------------------------------------------------- +set.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +set.cpp: http://lammps.sandia.gov, Sandia National Laboratories +set.cpp:------------------------------------------------------------------------- */ +set.cpp:/* ---------------------------------------------------------------------- */ +set.cpp: // style and ID info +set.cpp: // loop over keyword/value pairs +set.cpp: // call appropriate routine to reset attributes +set.cpp: } else if (strcmp(arg[iarg],"type/fraction") == 0) { +set.cpp: } else if (strcmp(arg[iarg],"dipole/random") == 0) { +set.cpp: } else if (strcmp(arg[iarg],"spin/random") == 0) { +set.cpp: } else if (strcmp(arg[iarg],"quat/random") == 0) { +set.cpp: dvalue *= MY_PI/180.0; +set.cpp: } else if (strcmp(arg[iarg],"theta/random") == 0) { +set.cpp: (strcmp(arg[iarg],"density/disc") == 0)) { +set.cpp: if (strcmp(arg[iarg],"density/disc") == 0) { +set.cpp: error->all(FLERR,"Density/disc option requires 2d simulation"); +set.cpp: } else if (strcmp(arg[iarg],"meso/e") == 0) { +set.cpp: error->all(FLERR,"Cannot set meso/e for this atom style"); +set.cpp: } else if (strcmp(arg[iarg],"meso/cv") == 0) { +set.cpp: error->all(FLERR,"Cannot set meso/cv for this atom style"); +set.cpp: } else if (strcmp(arg[iarg],"meso/rho") == 0) { +set.cpp: error->all(FLERR,"Cannot set meso/rho for this atom style"); +set.cpp: } else if (strcmp(arg[iarg],"smd/mass/density") == 0) { +set.cpp: error->all(FLERR,"Cannot set smd/mass/density for this atom style"); +set.cpp: } else if (strcmp(arg[iarg],"smd/contact/radius") == 0) { +set.cpp: error->all(FLERR,"Cannot set smd/contact/radius " +set.cpp: } else if (strcmp(arg[iarg],"dpd/theta") == 0) { +set.cpp: error->all(FLERR,"Cannot set dpd/theta for this atom style"); +set.cpp: // statistics +set.cpp: // free local memory +set.cpp:/* ---------------------------------------------------------------------- +set.cpp:------------------------------------------------------------------------- */ +set.cpp:/* ---------------------------------------------------------------------- +set.cpp:------------------------------------------------------------------------- */ +set.cpp: // evaluate atom-style variable(s) if necessary +set.cpp: // loop over selected atoms +set.cpp: // overwrite dvalue, ivalue, xyzw value if variables defined +set.cpp: // else the input script scalar value remains in place +set.cpp: // set values in per-atom arrays +set.cpp: // error check here in case atom-style variables generated bogus value +set.cpp: // set mass from volume and supplied mass density +set.cpp: double tfactor = force->mvv2e / (domain->dimension * force->boltz); +set.cpp: // set shape of ellipsoidal particle +set.cpp: // set length of line particle +set.cpp: // set corners of tri particle +set.cpp: // set rmass via density +set.cpp: // if radius > 0.0, treat as sphere or disc +set.cpp: // if shape > 0.0, treat as ellipsoid (or ellipse, when uncomment below) +set.cpp: // if length > 0.0, treat as line +set.cpp: // if area > 0.0, treat as tri +set.cpp: // else set rmass to density directly +set.cpp: atom->rmass[i] = 4.0*MY_PI/3.0 * +set.cpp: // enable 2d ellipse (versus 3d ellipsoid) when time integration +set.cpp: // options (fix nve/asphere, fix nh/asphere) are also implemented +set.cpp: // if (discflag) +set.cpp: // atom->rmass[i] = MY_PI*shape[0]*shape[1] * dvalue; +set.cpp: // else +set.cpp: atom->rmass[i] = 4.0*MY_PI/3.0 * shape[0]*shape[1]*shape[2] * dvalue; +set.cpp: // set dipole moment +set.cpp: // set magnetic moments +set.cpp: sp[i][0] = xvalue/sp_norm; +set.cpp: sp[i][1] = yvalue/sp_norm; +set.cpp: sp[i][2] = zvalue/sp_norm; +set.cpp: sp[i][2]*sp[i][2]); //Should be 1 for atomic spins +set.cpp: // set quaternion orientation of ellipsoid or tri or body particle +set.cpp: // set quaternion orientation of ellipsoid or tri or body particle +set.cpp: // enforce quat rotation vector in z dir for 2d systems +set.cpp: double theta2 = MY_PI2 * wvalue/180.0; +set.cpp: // set theta of line particle +set.cpp: // set angmom or omega of particle +set.cpp: // reset any or all of 3 image flags +set.cpp: // set value for custom integer or double vector +set.cpp: // clear up per-atom memory if allocated +set.cpp:/* ---------------------------------------------------------------------- +set.cpp:------------------------------------------------------------------------- */ +set.cpp: // set fraction of atom types to newtype +set.cpp: // set dipole moments to random orientations in 3d or 2d +set.cpp: // dipole length is determined by dipole type array +set.cpp: scale = dvalue/sqrt(msq); +set.cpp: scale = dvalue/sqrt(msq); +set.cpp: // set spin moments to random orientations in 3d or 2d +set.cpp: // spin length is fixed to unity +set.cpp: scale = 1.0/sqrt(sp_sq); +set.cpp: scale = 1.0/sqrt(sp_sq); +set.cpp: // set quaternions to random orientations in 3d and 2d +set.cpp: // set theta to random orientation in 2d +set.cpp:/* ---------------------------------------------------------------------- */ +set.cpp: // error check +set.cpp: // border swap to acquire ghost atom info +set.cpp: // enforce PBC before in case atoms are outside box +set.cpp: // init entire system since comm->exchange is done +set.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc +set.cpp: // select both owned and ghost atoms +set.cpp: // for BOND, each of 2 atoms must be in group +set.cpp: // for ANGLE, each of 3 atoms must be in group +set.cpp: // for DIHEDRAL, each of 4 atoms must be in group +set.cpp: // for IMPROPER, each of 4 atoms must be in group +set.cpp:/* ---------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- +special.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +special.cpp: http://lammps.sandia.gov, Sandia National Laboratories +special.cpp:------------------------------------------------------------------------- */ +special.cpp:// allocate space for static class variable +special.cpp:/* ---------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp: // initialize nspecial counters to 0 +special.cpp: // ----------------------------------------------------- +special.cpp: // compute nspecial[i][0] = # of 1-2 neighbors of atom i +special.cpp: // ----------------------------------------------------- +special.cpp: // bond partners stored by atom itself +special.cpp: // if newton_bond off, then done +special.cpp: // else only counted 1/2 of all bonds, so count other half +special.cpp: // nbufmax = largest buffer needed to hold info from any proc +special.cpp: // info for each atom = global tag of 2nd atom in each bond +special.cpp: // fill buffer with global tags of bond partners of my atoms +special.cpp: // cycle buffer around ring of procs back to self +special.cpp: // when receive buffer, scan tags for atoms I own +special.cpp: // when find one, increment nspecial count for that atom +special.cpp: // ---------------------------------------------------- +special.cpp: // create onetwo[i] = list of 1-2 neighbors for atom i +special.cpp: // ---------------------------------------------------- +special.cpp: // count = accumulating counter +special.cpp: // add bond partners stored by atom to onetwo list +special.cpp: // if newton_bond off, then done +special.cpp: // else only stored 1/2 of all bonds, so store other half +special.cpp: // nbufmax = largest buffer needed to hold info from any proc +special.cpp: // info for each atom = 2 global tags in each bond +special.cpp: // fill buffer with global tags of both atoms in bond +special.cpp: // cycle buffer around ring of procs back to self +special.cpp: // when receive buffer, scan 2nd-atom tags for atoms I own +special.cpp: // when find one, add 1st-atom tag to onetwo list for 2nd atom +special.cpp: // ----------------------------------------------------- +special.cpp: // done if special_bond weights for 1-3, 1-4 are set to 1.0 +special.cpp: // ----------------------------------------------------- +special.cpp: // ----------------------------------------------------- +special.cpp: // compute nspecial[i][1] = # of 1-3 neighbors of atom i +special.cpp: // ----------------------------------------------------- +special.cpp: // nbufmax = largest buffer needed to hold info from any proc +special.cpp: // info for each atom = 2 scalars + list of 1-2 neighbors +special.cpp: // fill buffer with: +special.cpp: // (1) = counter for 1-3 neighbors, initialized to 0 +special.cpp: // (2) = # of 1-2 neighbors +special.cpp: // (3:N) = list of 1-2 neighbors +special.cpp: // cycle buffer around ring of procs back to self +special.cpp: // when receive buffer, scan list of 1-2 neighbors for atoms I own +special.cpp: // when find one, increment 1-3 count by # of 1-2 neighbors of my atom, +special.cpp: // subtracting one since my list will contain original atom +special.cpp: // extract count from buffer that has cycled back to me +special.cpp: // nspecial[i][1] = # of 1-3 neighbors of atom i +special.cpp: // ---------------------------------------------------- +special.cpp: // create onethree[i] = list of 1-3 neighbors for atom i +special.cpp: // ---------------------------------------------------- +special.cpp: // nbufmax = largest buffer needed to hold info from any proc +special.cpp: // info for each atom = 4 scalars + list of 1-2 neighs + list of 1-3 neighs +special.cpp: // fill buffer with: +special.cpp: // (1) = global tag of original atom +special.cpp: // (2) = # of 1-2 neighbors +special.cpp: // (3) = # of 1-3 neighbors +special.cpp: // (4) = counter for 1-3 neighbors, initialized to 0 +special.cpp: // (5:N) = list of 1-2 neighbors +special.cpp: // (N+1:2N) space for list of 1-3 neighbors +special.cpp: // cycle buffer around ring of procs back to self +special.cpp: // when receive buffer, scan list of 1-2 neighbors for atoms I own +special.cpp: // when find one, add its neighbors to 1-3 list +special.cpp: // increment the count in buf(i+4) +special.cpp: // exclude the atom whose tag = original +special.cpp: // this process may include duplicates but they will be culled later +special.cpp: // fill onethree with buffer values that have been returned to me +special.cpp: // sanity check: accumulated buf[i+3] count should equal +special.cpp: // nspecial[i][1] for each atom +special.cpp: // done if special_bond weights for 1-4 are set to 1.0 +special.cpp: // ----------------------------------------------------- +special.cpp: // compute nspecial[i][2] = # of 1-4 neighbors of atom i +special.cpp: // ----------------------------------------------------- +special.cpp: // nbufmax = largest buffer needed to hold info from any proc +special.cpp: // info for each atom = 2 scalars + list of 1-3 neighbors +special.cpp: // fill buffer with: +special.cpp: // (1) = counter for 1-4 neighbors, initialized to 0 +special.cpp: // (2) = # of 1-3 neighbors +special.cpp: // (3:N) = list of 1-3 neighbors +special.cpp: // cycle buffer around ring of procs back to self +special.cpp: // when receive buffer, scan list of 1-3 neighbors for atoms I own +special.cpp: // when find one, increment 1-4 count by # of 1-2 neighbors of my atom +special.cpp: // may include duplicates and original atom but they will be culled later +special.cpp: // extract count from buffer that has cycled back to me +special.cpp: // nspecial[i][2] = # of 1-4 neighbors of atom i +special.cpp: // ---------------------------------------------------- +special.cpp: // create onefour[i] = list of 1-4 neighbors for atom i +special.cpp: // ---------------------------------------------------- +special.cpp: // nbufmax = largest buffer needed to hold info from any proc +special.cpp: // info for each atom = 3 scalars + list of 1-3 neighs + list of 1-4 neighs +special.cpp: // fill buffer with: +special.cpp: // (1) = # of 1-3 neighbors +special.cpp: // (2) = # of 1-4 neighbors +special.cpp: // (3) = counter for 1-4 neighbors, initialized to 0 +special.cpp: // (4:N) = list of 1-3 neighbors +special.cpp: // (N+1:2N) space for list of 1-4 neighbors +special.cpp: // cycle buffer around ring of procs back to self +special.cpp: // when receive buffer, scan list of 1-3 neighbors for atoms I own +special.cpp: // when find one, add its neighbors to 1-4 list +special.cpp: // incrementing the count in buf(i+4) +special.cpp: // this process may include duplicates but they will be culled later +special.cpp: // fill onefour with buffer values that have been returned to me +special.cpp: // sanity check: accumulated buf[i+2] count should equal +special.cpp: // nspecial[i][2] for each atom +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp: // clear map so it can be used as scratch space +special.cpp: // use map to cull duplicates +special.cpp: // exclude original atom explicitly +special.cpp: // adjust onetwo, onethree, onefour values to reflect removed duplicates +special.cpp: // must unset map for each atom +special.cpp: // re-create map +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp: // ---------------------------------------------------- +special.cpp: // compute culled maxspecial = max # of special neighs of any atom +special.cpp: // ---------------------------------------------------- +special.cpp: // clear map so it can be used as scratch space +special.cpp: // unique = # of unique nspecial neighbors of one atom +special.cpp: // cull duplicates using map to check for them +special.cpp: // exclude original atom explicitly +special.cpp: // must unset map for each atom +special.cpp: // compute global maxspecial, must be at least 1 +special.cpp: // add in extra factor from special_bonds command +special.cpp: // allocate correct special array with same nmax, new maxspecial +special.cpp: // previously allocated one must be destroyed +special.cpp: // must make AtomVec class update its ptr to special +special.cpp: // ---------------------------------------------------- +special.cpp: // fill special array with 1-2, 1-3, 1-4 neighs for each atom +special.cpp: // ---------------------------------------------------- +special.cpp: // again use map to cull duplicates +special.cpp: // exclude original atom explicitly +special.cpp: // adjust nspecial[i] values to reflect removed duplicates +special.cpp: // nspecial[i][1] and nspecial[i][2] now become cumulative counters +special.cpp: // re-create map +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp: // stats on old 1-3 neighbor counts +special.cpp: // if angles or dihedrals are defined, +special.cpp: // flag each 1-3 neigh if it appears in an angle or dihedral +special.cpp: // dflag = flag for 1-3 neighs of all owned atoms +special.cpp: // nbufmax = largest buffer needed to hold info from any proc +special.cpp: // info for each atom = list of 1,3 atoms in each angle stored by atom +special.cpp: // and list of 1,3 and 2,4 atoms in each dihedral stored by atom +special.cpp: // fill buffer with list of 1,3 atoms in each angle +special.cpp: // and with list of 1,3 and 2,4 atoms in each dihedral +special.cpp: // cycle buffer around ring of procs back to self +special.cpp: // when receive buffer, scan list of 1,3 atoms looking for atoms I own +special.cpp: // when find one, scan its 1-3 neigh list and mark I,J as in an angle +special.cpp: // delete 1-3 neighbors if they are not flagged in dflag +special.cpp: // clean up +special.cpp: // if no angles or dihedrals are defined, delete all 1-3 neighs +special.cpp: // stats on new 1-3 neighbor counts +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp: // stats on old 1-4 neighbor counts +special.cpp: // if dihedrals are defined, flag each 1-4 neigh if it appears in a dihedral +special.cpp: // dflag = flag for 1-4 neighs of all owned atoms +special.cpp: // nbufmax = largest buffer needed to hold info from any proc +special.cpp: // info for each atom = list of 1,4 atoms in each dihedral stored by atom +special.cpp: // fill buffer with list of 1,4 atoms in each dihedral +special.cpp: // cycle buffer around ring of procs back to self +special.cpp: // when receive buffer, scan list of 1,4 atoms looking for atoms I own +special.cpp: // when find one, scan its 1-4 neigh list and mark I,J as in a dihedral +special.cpp: // delete 1-4 neighbors if they are not flagged in dflag +special.cpp: // clean up +special.cpp: // if no dihedrals are defined, delete all 1-4 neighs +special.cpp: // stats on new 1-4 neighbor counts +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +special.cpp:/* ---------------------------------------------------------------------- +special.cpp:------------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +thermo.cpp: http://lammps.sandia.gov, Sandia National Laboratories +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp:// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h +thermo.cpp:// due to OpenMPI bug which sets INT64_MAX via its mpi.h +thermo.cpp:// before lmptype.h can set flags to insure it is done correctly +thermo.cpp:// customize a new keyword by adding to this list: +thermo.cpp:// step, elapsed, elaplong, dt, time, cpu, tpcpu, spcpu, cpuremain, +thermo.cpp:// part, timeremain +thermo.cpp:// atoms, temp, press, pe, ke, etotal, enthalpy +thermo.cpp:// evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail +thermo.cpp:// vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz, +thermo.cpp:// xlat, ylat, zlat +thermo.cpp:// bonds, angles, dihedrals, impropers, +thermo.cpp:// pxx, pyy, pzz, pxy, pxz, pyz +thermo.cpp:// fmax, fnorm, nbuild, ndanger, +thermo.cpp:// cella, cellb, cellc, cellalpha, cellbeta, cellgamma +thermo.cpp:// customize a new thermo style by adding a DEFINE to this list +thermo.cpp:// also insure allocation of line string is correct in constructor +thermo.cpp:enum{IGNORE,WARN,ERROR}; // same as several files +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: // set thermo_modify defaults +thermo.cpp: // set style and corresponding lineflag +thermo.cpp: // custom style builds its own line of keywords, including wildcard expansion +thermo.cpp: // customize a new thermo style by adding to if statement +thermo.cpp: // allocate line string used for 3 tasks +thermo.cpp: // concat of custom style args +thermo.cpp: // one-time thermo output of header line +thermo.cpp: // each line of numeric thermo output +thermo.cpp: // 256 = extra for ONE or MULTI string or multi formatting +thermo.cpp: // 64 = max per-arg chars in header or numeric output +thermo.cpp: // expand args if any have wildcard character "*" +thermo.cpp: // if wildcard expansion occurred, free earg memory from exapnd_args() +thermo.cpp: // ptrs, flags, IDs for compute objects thermo may use or create +thermo.cpp: // count fields in line +thermo.cpp: // allocate per-field memory +thermo.cpp: // process line of keywords +thermo.cpp: // format strings +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: // format strings +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: // set normvalue to default setting unless user has specified it +thermo.cpp: // add Volume field if volume changes and not style = custom +thermo.cpp: // this check must come after domain init, so box_change is set +thermo.cpp: // set format string for each field +thermo.cpp: // include keyword if lineflag = MULTILINE +thermo.cpp: // add '/n' every 3 values if lineflag = MULTILINE +thermo.cpp: // add trailing '/n' to last value +thermo.cpp: // find current ptr for each Compute ID +thermo.cpp: // find current ptr for each Fix ID +thermo.cpp: // check that fix frequency is acceptable with thermo output frequency +thermo.cpp: // find current ptr for each Variable ID +thermo.cpp: // set ptrs to keyword-specific Compute objects +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: // check for lost atoms +thermo.cpp: // turn off normflag if natoms = 0 to avoid divide by 0 +thermo.cpp: // invoke Compute methods needed for thermo keywords +thermo.cpp: // if lineflag = MULTILINE, prepend step/cpu header line +thermo.cpp: // add each thermo value to line with its specific format +thermo.cpp: // print line to screen and logfile +thermo.cpp: // set to 1, so that subsequent invocations of CPU time will be non-zero +thermo.cpp: // e.g. via variables in print command +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp: // ntotal = current # of atoms +thermo.cpp: // if not checking or already warned, just return +thermo.cpp: // error message +thermo.cpp: // warning message +thermo.cpp: // reset total atom count +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp: // reset id_temp of pressure to new temperature ID +thermo.cpp: // either pressure currently being used by thermo or "thermo_press" +thermo.cpp: } else if (strcmp(arg[iarg],"lost/bond") == 0) { +thermo.cpp: // replace "d" in format_int_user with bigint format specifier +thermo.cpp: // use of &str[1] removes leading '%' from BIGINT_FORMAT string +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp: // n = specified fields + Volume field (added at run time) +thermo.cpp: // factor of 3 is max number of computes a single field can add +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp: // customize a new keyword by adding to if statement +thermo.cpp: addfield("T/CPU",&Thermo::compute_tpcpu,FLOAT); +thermo.cpp: addfield("S/CPU",&Thermo::compute_spcpu,FLOAT); +thermo.cpp: // compute value = c_ID, fix value = f_ID, variable value = v_ID +thermo.cpp: // count trailing [] and store int arguments +thermo.cpp: // parse zero or one or two trailing brackets from ID +thermo.cpp: // argindex1,argindex2 = int inside each bracket pair, 0 if no bracket +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp: // turn off normflag if natoms = 0 to avoid divide by 0 +thermo.cpp: // normflag must be set for lo-level thermo routines that may be invoked +thermo.cpp: // invoke a lo-level thermo routine to compute the variable value +thermo.cpp: // if keyword requires a compute, error if thermo doesn't use the compute +thermo.cpp: // if inbetween runs and needed compute is not current, error +thermo.cpp: // if in middle of run and needed compute is not current, invoke it +thermo.cpp: // for keywords that use energy (evdwl, ebond, etc): +thermo.cpp: // check if energy was tallied on this timestep and set pe->invoked_flag +thermo.cpp: // this will trigger next timestep for energy tallying via addstep() +thermo.cpp: // this means keywords that use pe (pe, etotal, enthalpy) +thermo.cpp: // need to always invoke it even if invoked_flag is set, +thermo.cpp: // because evdwl/etc may have set invoked_flag w/out +thermo.cpp: // actually invoking pe->compute_scalar() +thermo.cpp: "thermo to use/init temp"); +thermo.cpp: "thermo to use/init press"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "thermo to use/init temp"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "thermo to use/init temp"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "thermo to use/init temp"); +thermo.cpp: "thermo to use/init press"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); +thermo.cpp: "thermo to use/init press"); +thermo.cpp: "thermo to use/init press"); +thermo.cpp: "thermo to use/init press"); +thermo.cpp: "thermo to use/init press"); +thermo.cpp: "thermo to use/init press"); +thermo.cpp: "thermo to use/init press"); +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp: compute/fix are normalized by atoms if returning extensive value +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: // check for out-of-range access if vector/array is variable length +thermo.cpp: if (normflag && compute->extscalar) dvalue /= natoms; +thermo.cpp: else if (compute->extvector == 1) dvalue /= natoms; +thermo.cpp: else if (compute->extlist[argindex1[ifield]-1]) dvalue /= natoms; +thermo.cpp: if (normflag && compute->extarray) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag && fix->extscalar) dvalue /= natoms; +thermo.cpp: else if (fix->extvector == 1) dvalue /= natoms; +thermo.cpp: else if (fix->extlist[argindex1[ifield]-1]) dvalue /= natoms; +thermo.cpp: if (normflag && fix->extarray) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- +thermo.cpp: set ivalue/dvalue/bivalue if value is int/double/bigint +thermo.cpp:------------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (time_diff > 0.0 && cpu_diff > 0.0) dvalue = time_diff/cpu_diff; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (cpu_diff > 0.0) dvalue = step_diff/cpu_diff; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: (update->laststep - update->ntimestep) / +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) ke /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) vtmp /= natoms; +thermo.cpp: dvalue = etmp + ptmp*vtmp/(force->nktv2p); +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: dvalue += force->pair->etail / volume; +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: dvalue += force->pair->etail / volume; +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: dvalue = force->pair->etail / volume; +thermo.cpp: if (normflag) dvalue /= natoms; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: dvalue = force->mv2d * mass/dvalue; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: // Cos(alpha) = (xy.xz + ly.yz)/(b.c) +thermo.cpp: double cosalpha = (h[5]*h[4]+h[1]*h[3])/ +thermo.cpp: dvalue = acos(cosalpha)*180.0/MY_PI; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: // Cos(beta) = xz/c +thermo.cpp: double cosbeta = h[4]/sqrt(h[2]*h[2]+h[3]*h[3]+h[4]*h[4]); +thermo.cpp: dvalue = acos(cosbeta)*180.0/MY_PI; +thermo.cpp:/* ---------------------------------------------------------------------- */ +thermo.cpp: // Cos(gamma) = xy/b +thermo.cpp: double cosgamma = h[5]/sqrt(h[1]*h[1]+h[5]*h[5]); +thermo.cpp: dvalue = acos(cosgamma)*180.0/MY_PI; +timer.cpp:/* ---------------------------------------------------------------------- +timer.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +timer.cpp: http://lammps.sandia.gov, Sandia National Laboratories +timer.cpp:------------------------------------------------------------------------- */ +timer.cpp:#include +timer.cpp:#include +timer.cpp:// convert a timespec ([[HH:]MM:]SS) to seconds +timer.cpp:// the strings "off" and "unlimited" result in -1; +timer.cpp: // first handle allowed textual inputs +timer.cpp:// Return the CPU time for the current process in seconds very +timer.cpp:// much in the same way as MPI_Wtime() returns the wall time. +timer.cpp: // from MSD docs. +timer.cpp:#else /* ! _WIN32 */ +timer.cpp:#endif /* ! _WIN32 */ +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp: // format timeout setting +timer.cpp: // time since init_timeout() +timer.cpp: // remaining timeout in seconds +timer.cpp: // remaining 1/100ths of seconds +timer.cpp: // breaking s down into second/minutes/hours +timer.cpp: s = (s - seconds) / 60; +timer.cpp: const int hours = (s - minutes) / 60; +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp: // broadcast time to insure all ranks act the same. +timer.cpp:/* ---------------------------------------------------------------------- */ +timer.cpp:/* ---------------------------------------------------------------------- +timer.cpp:------------------------------------------------------------------------- */ +timer.cpp: // format timeout setting +universe.cpp:/* ---------------------------------------------------------------------- +universe.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +universe.cpp: http://lammps.sandia.gov, Sandia National Laboratories +universe.cpp:------------------------------------------------------------------------- */ +universe.cpp:/* ---------------------------------------------------------------------- +universe.cpp:------------------------------------------------------------------------- */ +universe.cpp:/* ---------------------------------------------------------------------- */ +universe.cpp:/* ---------------------------------------------------------------------- +universe.cpp:------------------------------------------------------------------------- */ +universe.cpp: if (i < (n-1)*nprocs/n) uni2orig[i] = i/(n-1) * n + (i % (n-1)); +universe.cpp: else uni2orig[i] = (i - (n-1)*nprocs/n) * n + n-1; +universe.cpp: // skip header = blank and comment lines +universe.cpp: // read nprocs lines +universe.cpp: // uni2orig = inverse mapping +universe.cpp: // bcast uni2org from proc 0 to all other universe procs +universe.cpp: // create new uworld communicator +universe.cpp:/* ---------------------------------------------------------------------- +universe.cpp:------------------------------------------------------------------------- */ +universe.cpp: // check for valid partition argument +universe.cpp: // str may not be empty and may only consist of digits or 'x' +universe.cpp: // 'x' may not be the first or last character +universe.cpp: // require minimum of 1 partition with 1 processor +universe.cpp:/* ---------------------------------------------------------------------- +universe.cpp:------------------------------------------------------------------------- */ +universe.cpp:// helper function to convert the LAMMPS date string to a version id +universe.cpp:// that can be used for both string and numerical comparisons +universe.cpp:// where newer versions are larger than older ones. +update.cpp:/* ---------------------------------------------------------------------- +update.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +update.cpp: http://lammps.sandia.gov, Sandia National Laboratories +update.cpp:------------------------------------------------------------------------- */ +update.cpp:/* ---------------------------------------------------------------------- */ +update.cpp:/* ---------------------------------------------------------------------- */ +update.cpp:/* ---------------------------------------------------------------------- */ +update.cpp: // init the appropriate integrate and/or minimize class +update.cpp: // if neither (e.g. from write_restart) then just return +update.cpp: // only set first_update if a run or minimize is being performed +update.cpp:/* ---------------------------------------------------------------------- */ +update.cpp: // physical constants from: +update.cpp: // http://physics.nist.gov/cuu/Constants/Table/allascii.txt +update.cpp: // using thermochemical calorie = 4.184 J +update.cpp: force->e_mass = 0.0; // not yet set +update.cpp: force->ftm2v = 1.0 / 48.88821291 / 48.88821291; +update.cpp: force->mv2d = 1.0 / 0.602214129; +update.cpp: force->e_mass = 1.0/1836.1527556560675; +update.cpp: force->ftm2v = 1.0 / 1.0364269e-4; +update.cpp: force->mv2d = 1.0 / 0.602214129; +update.cpp: force->e_mass = 0.0; // not yet set +update.cpp: force->e_mass = 0.0; // not yet set +update.cpp: force->e_mass = 0.0; // not yet set +update.cpp: force->e_mass = 0.0; // not yet set +update.cpp: force->e_mass = 0.0; // not yet set +update.cpp: force->e_mass = 0.0; // not yet set +update.cpp:/* ---------------------------------------------------------------------- */ +update.cpp: if (sflag == 1) sprintf(estyle,"%s/%s",arg[0],lmp->suffix); +update.cpp: else sprintf(estyle,"%s/%s",arg[0],lmp->suffix2); +update.cpp:/* ---------------------------------------------------------------------- +update.cpp:------------------------------------------------------------------------- */ +update.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); +update.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); +update.cpp:/* ---------------------------------------------------------------------- +update.cpp:------------------------------------------------------------------------- */ +update.cpp:/* ---------------------------------------------------------------------- */ +update.cpp:/* ---------------------------------------------------------------------- +update.cpp:------------------------------------------------------------------------- */ +update.cpp:/* ---------------------------------------------------------------------- +update.cpp:------------------------------------------------------------------------- */ +update.cpp:/* ---------------------------------------------------------------------- +update.cpp:------------------------------------------------------------------------- */ +update.cpp: // set atimestep to new timestep +update.cpp: // so future update_time() calls will be correct +update.cpp: // trigger reset of timestep for output +update.cpp: // do not allow any timestep-dependent fixes to be already defined +update.cpp: // reset eflag/vflag global so no commands will think eng/virial are current +update.cpp: // reset invoked flags of computes, +update.cpp: // so no commands will think they are current between runs +update.cpp: // clear timestep list of computes that store future invocation times +update.cpp: // Neighbor Bin/Stencil/Pair classes store timestamps that need to be cleared +update.cpp: // NOTE: 7Jun12, adding rerun command, don't think this is required +update.cpp: //for (int i = 0; i < domain->nregion; i++) +update.cpp: // if (domain->regions[i]->dynamic_check()) +update.cpp: // error->all(FLERR,"Cannot reset timestep with a dynamic region defined"); +update.cpp:/* ---------------------------------------------------------------------- +update.cpp:------------------------------------------------------------------------- */ +update.cpp:/* ---------------------------------------------------------------------- +update.cpp: memory usage of update and integrate/minimize +update.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +variable.cpp: http://lammps.sandia.gov, Sandia National Laboratories +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:#define VALUELENGTH 64 // also in python.cpp +variable.cpp:// customize by adding a function +variable.cpp:// if add before XOR: +variable.cpp:// also set precedence level in constructor and precedence length in *.h +variable.cpp:// customize by adding a special function +variable.cpp:/* ---------------------------------------------------------------------- */ +variable.cpp: // customize by assigning a precedence level +variable.cpp:/* ---------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // DELETE +variable.cpp: // doesn't matter if variable no longer exists +variable.cpp: // INDEX +variable.cpp: // num = listed args, which = 1st value, data = copied args +variable.cpp: // LOOP +variable.cpp: // 1 arg + pad: num = N, which = 1st value, data = single string +variable.cpp: // 2 args + pad: num = N2, which = N1, data = single string +variable.cpp: // WORLD +variable.cpp: // num = listed args, which = partition this proc is in, data = copied args +variable.cpp: // error check that num = # of worlds in universe +variable.cpp: // UNIVERSE and ULOOP +variable.cpp: // for UNIVERSE: num = listed args, data = copied args +variable.cpp: // for ULOOP: num = N, data = single string +variable.cpp: // which = partition this proc is in +variable.cpp: // universe proc 0 creates lock file +variable.cpp: // error check that all other universe/uloop variables are same length +variable.cpp: error->all(FLERR,"Universe/uloop variable count < # of partitions"); +variable.cpp: "All universe/uloop variables must have same # of values"); +variable.cpp: // STRING +variable.cpp: // replace pre-existing var if also style STRING (allows it to be reset) +variable.cpp: // num = 1, which = 1st value +variable.cpp: // data = 1 value, string to eval +variable.cpp: // GETENV +variable.cpp: // remove pre-existing var if also style GETENV (allows it to be reset) +variable.cpp: // num = 1, which = 1st value +variable.cpp: // data = 1 value, string to eval +variable.cpp: // SCALARFILE for strings or numbers +variable.cpp: // which = 1st value +variable.cpp: // data = 1 value, string to eval +variable.cpp: // ATOMFILE for numbers +variable.cpp: // which = 1st value +variable.cpp: // data = NULL +variable.cpp: // FORMAT +variable.cpp: // num = 3, which = 1st value +variable.cpp: // data = 3 values +variable.cpp: // 1st is name of variable to eval, 2nd is format string, +variable.cpp: // 3rd is filled on retrieval +variable.cpp: // EQUAL +variable.cpp: // replace pre-existing var if also style EQUAL (allows it to be reset) +variable.cpp: // num = 2, which = 1st value +variable.cpp: // data = 2 values, 1st is string to eval, 2nd is filled on retrieval +variable.cpp: // ATOM +variable.cpp: // replace pre-existing var if also style ATOM (allows it to be reset) +variable.cpp: // num = 1, which = 1st value +variable.cpp: // data = 1 value, string to eval +variable.cpp: // VECTOR +variable.cpp: // replace pre-existing var if also style VECTOR (allows it to be reset) +variable.cpp: // num = 1, which = 1st value +variable.cpp: // data = 1 value, string to eval +variable.cpp: // PYTHON +variable.cpp: // replace pre-existing var if also style PYTHON (allows it to be reset) +variable.cpp: // num = 2, which = 1st value +variable.cpp: // data = 2 values, 1st is Python func to invoke, 2nd is filled by invoke +variable.cpp: // INTERNAL +variable.cpp: // replace pre-existing var if also style INTERNAL (allows it to be reset) +variable.cpp: // num = 1, for string representation of dvalue, set by retrieve() +variable.cpp: // dvalue = numeric initialization from 2nd arg, reset by internal_set() +variable.cpp: // set name of variable, if not replacing one flagged with replaceflag +variable.cpp: // name must be all alphanumeric chars or underscores +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // check that variables exist and are all the same style +variable.cpp: // exception: UNIVERSE and ULOOP variables can be mixed in same next command +variable.cpp: // invalid styles: STRING, EQUAL, WORLD, ATOM, VECTOR, GETENV, +variable.cpp: // FORMAT, PYTHON, INTERNAL +variable.cpp: // if istyle = UNIVERSE or ULOOP, insure all such variables are incremented +variable.cpp: // increment all variables in list +variable.cpp: // if any variable is exhausted, set flag = 1 and remove var to allow re-use +variable.cpp: // wait until lock file can be created and owned by proc 0 of this world +variable.cpp: // rename() is not atomic in practice, but no known simple fix +variable.cpp: // means multiple procs can read/write file at the same time (bad!) +variable.cpp: // random delays help +variable.cpp: // delay for random fraction of 1 second before first rename() call +variable.cpp: // delay for random fraction of 1 second before subsequent tries +variable.cpp: // when successful, read next available index and Bcast it within my world +variable.cpp: //printf("READ %d %d\n",universe->me,nextindex); +variable.cpp: //printf("WRITE %d %d\n",universe->me,nextindex+1); +variable.cpp: // set all variables in list to nextindex +variable.cpp: // must increment all UNIVERSE and ULOOP variables here +variable.cpp: // error check above tested for this +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // if Python func returns a string longer than VALUELENGTH +variable.cpp: // then the Python class stores the result, query it via long_string() +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // (re)allocate space for results if necessary +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp: math operation = (),-x,x+y,x-y,x*y,x/y,x^y, +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // whitespace: just skip +variable.cpp: // ---------------- +variable.cpp: // parentheses: recursively evaluate contents of parens +variable.cpp: // ---------------- +variable.cpp: // evaluate contents and push on stack +variable.cpp: // ---------------- +variable.cpp: // number: push value onto stack +variable.cpp: // ---------------- +variable.cpp: // istop = end of number, including scientific notation +variable.cpp: // ---------------- +variable.cpp: // letter: c_ID, c_ID[], c_ID[][], f_ID, f_ID[], f_ID[][], +variable.cpp: // v_name, v_name[], exp(), xcm(,), x, x[], PI, vol +variable.cpp: // ---------------- +variable.cpp: // istop = end of word +variable.cpp: // word = all alphanumeric or underscore +variable.cpp: // ---------------- +variable.cpp: // compute +variable.cpp: // ---------------- +variable.cpp: // uppercase used to force access of +variable.cpp: // global vector vs global scalar, and global array vs global vector +variable.cpp: // parse zero or one or two trailing brackets +variable.cpp: // point i beyond last bracket +variable.cpp: // nbracket = # of bracket pairs +variable.cpp: // index1,index2 = int inside each bracket pair, possibly an atom ID +variable.cpp: // c_ID = scalar from global scalar, must be lowercase +variable.cpp: // c_ID[i] = scalar from global vector, must be lowercase +variable.cpp: // c_ID[i][j] = scalar from global array, must be lowercase +variable.cpp: // c_ID = vector from global vector, lowercase or uppercase +variable.cpp: // c_ID[i] = vector from global array, lowercase or uppercase +variable.cpp: // c_ID[i] = scalar from per-atom vector +variable.cpp: // c_ID[i][j] = scalar from per-atom array +variable.cpp: // c_ID = vector from per-atom vector +variable.cpp: // c_ID[i] = vector from per-atom array +variable.cpp: // ---------------- +variable.cpp: // fix +variable.cpp: // ---------------- +variable.cpp: // uppercase used to force access of +variable.cpp: // global vector vs global scalar, and global array vs global vector +variable.cpp: // parse zero or one or two trailing brackets +variable.cpp: // point i beyond last bracket +variable.cpp: // nbracket = # of bracket pairs +variable.cpp: // index1,index2 = int inside each bracket pair, possibly an atom ID +variable.cpp: // f_ID = scalar from global scalar, must be lowercase +variable.cpp: // f_ID[i] = scalar from global vector, must be lowercase +variable.cpp: // f_ID[i][j] = scalar from global array, must be lowercase +variable.cpp: // f_ID = vector from global vector, lowercase or uppercase +variable.cpp: // f_ID[i] = vector from global array, lowercase or uppercase +variable.cpp: // f_ID[i] = scalar from per-atom vector +variable.cpp: // f_ID[i][j] = scalar from per-atom array +variable.cpp: // f_ID = vector from per-atom vector +variable.cpp: // f_ID[i] = vector from per-atom array +variable.cpp: // ---------------- +variable.cpp: // variable +variable.cpp: // ---------------- +variable.cpp: // parse zero or one trailing brackets +variable.cpp: // point i beyond last bracket +variable.cpp: // nbracket = # of bracket pairs +variable.cpp: // index = int inside bracket, possibly an atom ID +variable.cpp: // v_name = scalar from internal-style variable +variable.cpp: // access value directly +variable.cpp: // v_name = scalar from non atom/atomfile & non vector-style variable +variable.cpp: // access value via retrieve() +variable.cpp: // v_name = per-atom vector from atom-style variable +variable.cpp: // evaluate the atom-style variable as newtree +variable.cpp: // v_name = per-atom vector from atomfile-style variable +variable.cpp: // v_name = vector from vector-style variable +variable.cpp: // evaluate the vector-style variable, put result in newtree +variable.cpp: // v_name[N] = scalar from atom-style variable +variable.cpp: // compute the per-atom variable in result +variable.cpp: // use peratom2global to extract single value from result +variable.cpp: // v_name[N] = scalar from atomfile-style variable +variable.cpp: // v_name[N] = scalar from vector-style variable +variable.cpp: // compute the vector-style variable, extract single value +variable.cpp: int m = index; // convert from tagint to int +variable.cpp: // ---------------- +variable.cpp: // math/group/special function or atom value/vector or +variable.cpp: // constant or thermo keyword +variable.cpp: // ---------------- +variable.cpp: // ---------------- +variable.cpp: // math or group or special function +variable.cpp: // ---------------- +variable.cpp: else error->all(FLERR,"Invalid math/group/special function " +variable.cpp: // ---------------- +variable.cpp: // atom value +variable.cpp: // ---------------- +variable.cpp: // ---------------- +variable.cpp: // atom vector +variable.cpp: // ---------------- +variable.cpp: // ---------------- +variable.cpp: // constant +variable.cpp: // ---------------- +variable.cpp: // ---------------- +variable.cpp: // thermo keyword +variable.cpp: // ---------------- +variable.cpp: // ---------------- +variable.cpp: // math operator, including end-of-string +variable.cpp: // ---------------- +variable.cpp: } else if (strchr("+-*/^<>=!&|%\0",onechar)) { +variable.cpp: else if (onechar == '/') op = DIVIDE; +variable.cpp: // evaluate stack as deep as possible while respecting precedence +variable.cpp: // before pushing current op onto stack +variable.cpp: argstack[nargstack++] = value1 / value2; +variable.cpp: // if end-of-string, break out of entire formula evaluation loop +variable.cpp: // push current operation onto stack +variable.cpp: // for atom-style variable, return remaining tree +variable.cpp: // for equal-style variable, return remaining arg +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:---------------------------------------------------------------------- */ +variable.cpp: tree->value = arg1 / arg2; +variable.cpp: error->one(FLERR,"Log of zero/negative value in variable formula"); +variable.cpp: error->one(FLERR,"Log of zero/negative value in variable formula"); +variable.cpp: // random() or normal() do not become a single collapsed value +variable.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +variable.cpp: int lower = update->ntimestep/ivalue1 * ivalue1; +variable.cpp: int multiple = update->ntimestep/lower; +variable.cpp: double delta = ivalue1*(ivalue3-1.0)/ivalue2; +variable.cpp: tree->value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; +variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; +variable.cpp: istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6; +variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; +variable.cpp: double omega = 2.0*MY_PI/arg3; +variable.cpp: double omega = 2.0*MY_PI/arg3; +variable.cpp: // mask functions do not become a single collapsed value +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:---------------------------------------------------------------------- */ +variable.cpp: return eval_tree(tree->first,i) / denom; +variable.cpp: error->one(FLERR,"Log of zero/negative value in variable formula"); +variable.cpp: error->one(FLERR,"Log of zero/negative value in variable formula"); +variable.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +variable.cpp: int lower = update->ntimestep/ivalue1 * ivalue1; +variable.cpp: int multiple = update->ntimestep/lower; +variable.cpp: double delta = ivalue1*(ivalue3-1.0)/ivalue2; +variable.cpp: arg = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; +variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; +variable.cpp: istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6; +variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; +variable.cpp: double omega = 2.0*MY_PI/arg3; +variable.cpp: double omega = 2.0*MY_PI/arg3; +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // istop = matching ')' at same level, allowing for nested parens +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // evaluate index as floating point variable or as tagint via ATOTAGINT() +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // word not a match to any math function +variable.cpp: // parse contents for comma-separated args +variable.cpp: // narg = number of args, args = strings between commas +variable.cpp: // individual math functions +variable.cpp: // customize by adding a function +variable.cpp: error->all(FLERR,"Log of zero/negative value in variable formula"); +variable.cpp: error->all(FLERR,"Log of zero/negative value in variable formula"); +variable.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; +variable.cpp: int lower = update->ntimestep/ivalue1 * ivalue1; +variable.cpp: int multiple = update->ntimestep/lower; +variable.cpp: double delta = ivalue1*(ivalue3-1.0)/ivalue2; +variable.cpp: value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; +variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; +variable.cpp: istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6; +variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; +variable.cpp: double omega = 2.0*MY_PI/values[0]; +variable.cpp: double omega = 2.0*MY_PI/values[0]; +variable.cpp: // delete stored args +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // word not a match to any group function +variable.cpp: // parse contents for comma-separated args +variable.cpp: // narg = number of args, args = strings between commas +variable.cpp: // group to operate on +variable.cpp: // match word to group function +variable.cpp: // delete stored args +variable.cpp: // save value in tree or on argstack +variable.cpp:/* ---------------------------------------------------------------------- */ +variable.cpp: // init region in case sub-regions have been deleted +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // word not a match to any special function +variable.cpp: // parse contents for comma-separated args +variable.cpp: // narg = number of args, args = strings between commas +variable.cpp: // special functions that operate on global vectors +variable.cpp: // argument is compute +variable.cpp: // argument is fix +variable.cpp: // argument is vector-style variable +variable.cpp: if (nvec > 1) xvalue = (double) i / (nvec-1); +variable.cpp: if (nvec > 1) xvalue = (double) i / (nvec-1); +variable.cpp: if (nvec > 1) xvalue = (double) i / (nvec-1); +variable.cpp: if (method == AVE) value /= nvec; +variable.cpp: if (denominator != 0.0) value = numerator/denominator / nvec; +variable.cpp: // save value in tree or on argstack +variable.cpp: // mask special functions +variable.cpp: // special function for file-style or atomfile-style variables +variable.cpp: // SCALARFILE has single current value, read next one +variable.cpp: // save value in tree or on argstack +variable.cpp: // ATOMFILE has per-atom values, save values in tree +variable.cpp: // copy current per-atom values into result so can read next ones +variable.cpp: // set selfalloc = 1 so result will be deleted by free_tree() after eval +variable.cpp: // save value in tree or on argstack +variable.cpp: // save value in tree or on argstack +variable.cpp: // save value in tree or on argstack +variable.cpp: // delete stored args +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // error check for ID larger than any atom +variable.cpp: // int_between_brackets() already checked for ID <= 0 +variable.cpp: // if ID does not exist, index will be -1 for all procs, +variable.cpp: // and mine will be set to 0.0 +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: int flag; // 0 for numeric value, 1 for string +variable.cpp: double value; // stored numeric value +variable.cpp: char *str; // stored string +variable.cpp: // whitespace: just skip +variable.cpp: // ---------------- +variable.cpp: // parentheses: recursively evaluate contents of parens +variable.cpp: // ---------------- +variable.cpp: // evaluate contents and push on stack +variable.cpp: // ---------------- +variable.cpp: // number: push value onto stack +variable.cpp: // ---------------- +variable.cpp: // set I to end of number, including scientific notation +variable.cpp: // ---------------- +variable.cpp: // string: push string onto stack +variable.cpp: // ---------------- +variable.cpp: // set I to end of string +variable.cpp: // ---------------- +variable.cpp: // Boolean operator, including end-of-string +variable.cpp: // ---------------- +variable.cpp: // evaluate stack as deep as possible while respecting precedence +variable.cpp: // before pushing current op onto stack +variable.cpp: // if end-of-string, break out of entire formula evaluation loop +variable.cpp: // push current operation onto stack +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // if atomfile-style variable, must store per-atom values read from file +variable.cpp: // allocate a new fix STORE, so they persist +variable.cpp: // id = variable-ID + VARIABLE_STORE, fix group = all +variable.cpp:/* ---------------------------------------------------------------------- */ +variable.cpp: // check modify in case all fixes have already been deleted +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // read one string from file +variable.cpp: if (n == 0) break; // end of file +variable.cpp: str[n-1] = '\0'; // strip newline +variable.cpp: if ((ptr = strchr(str,'#'))) *ptr = '\0'; // strip comment +variable.cpp: if (strtok(str," \t\n\r\f") == NULL) continue; // skip if blank +variable.cpp:/* ---------------------------------------------------------------------- +variable.cpp:------------------------------------------------------------------------- */ +variable.cpp: // set all per-atom values to 0.0 +variable.cpp: // values that appear in file will overwrite this +variable.cpp: // read one string from file, convert to Nlines +variable.cpp: if (n == 0) break; // end of file +variable.cpp: str[n-1] = '\0'; // strip newline +variable.cpp: if ((ptr = strchr(str,'#'))) *ptr = '\0'; // strip comment +variable.cpp: if (strtok(str," \t\n\r\f") == NULL) continue; // skip if blank +velocity.cpp:/* ---------------------------------------------------------------------- +velocity.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +velocity.cpp: http://lammps.sandia.gov, Sandia National Laboratories +velocity.cpp:------------------------------------------------------------------------- */ +velocity.cpp:/* ---------------------------------------------------------------------- */ +velocity.cpp:/* ---------------------------------------------------------------------- */ +velocity.cpp: // atom masses must all be set +velocity.cpp: // identify group +velocity.cpp: // identify style +velocity.cpp: // set defaults +velocity.cpp: // read options from end of input line +velocity.cpp: // change defaults as options specify +velocity.cpp: // special cases where full init and border communication must be done first +velocity.cpp: // for ZERO if fix rigid/small is used +velocity.cpp: // for CREATE/SET if compute temp/cs is used +velocity.cpp: // b/c methods invoked in the compute/fix perform forward/reverse comm +velocity.cpp: strcmp(modify->fix[rfix]->style,"rigid/small") == 0) initcomm = 1; +velocity.cpp: strcmp(temperature->style,"temp/cs") == 0) initcomm = 1; +velocity.cpp: // initialize velocities based on style +velocity.cpp: // create() invoked differently, so can be called externally +velocity.cpp:/* ---------------------------------------------------------------------- +velocity.cpp:------------------------------------------------------------------------- */ +velocity.cpp:/* ---------------------------------------------------------------------- */ +velocity.cpp: // if sum_flag set, store a copy of current velocities +velocity.cpp: // if temperature = NULL or bias_flag set, +velocity.cpp: // create a new ComputeTemp with the velocity group +velocity.cpp: // initialize temperature computation(s) +velocity.cpp: // warn if groups don't match +velocity.cpp: // if bias_flag set, remove bias velocity from all atoms +velocity.cpp: // for some temperature computes, must first calculate temp to do that +velocity.cpp: // create new velocities, in uniform or gaussian distribution +velocity.cpp: // loop option determines looping style, ALL is default +velocity.cpp: // ALL = loop over all natoms, only set those I own via atom->map +velocity.cpp: // cannot do this if atom IDs do not span 1-Natoms (some were deleted) +velocity.cpp: // will produce same V, independent of P, if atoms were read-in +velocity.cpp: // will NOT produce same V, independent of P, if used create_atoms +velocity.cpp: // LOCAL = only loop over my atoms, adjust RNG to be proc-specific +velocity.cpp: // will never produce same V, independent of P +velocity.cpp: // GEOM = only loop over my atoms +velocity.cpp: // choose RNG for each atom based on its xyz coord (geometry) +velocity.cpp: // via random->reset() +velocity.cpp: // will always produce same V, independent of P +velocity.cpp: // adjust by factor for atom mass +velocity.cpp: // set xdim,ydim,zdim = 1/0 for whether to create velocity in those dims +velocity.cpp: // zdim = 0 for 2d +velocity.cpp: // any dims can be 0 if bias temperature compute turns them off +velocity.cpp: // currently only temp/partial does +velocity.cpp: // create an atom map if one doesn't exist already +velocity.cpp: // error check +velocity.cpp: // loop over all atoms in system +velocity.cpp: // generate RNGs for all atoms, only assign to ones I own +velocity.cpp: // use either per-type mass or per-atom rmass +velocity.cpp: if (rmass) factor = 1.0/sqrt(rmass[m]); +velocity.cpp: else factor = 1.0/sqrt(mass[type[m]]); +velocity.cpp: // delete temporary atom map +velocity.cpp: if (rmass) factor = 1.0/sqrt(rmass[i]); +velocity.cpp: else factor = 1.0/sqrt(mass[type[i]]); +velocity.cpp: if (rmass) factor = 1.0/sqrt(rmass[i]); +velocity.cpp: else factor = 1.0/sqrt(mass[type[i]]); +velocity.cpp: // apply momentum and rotation zeroing +velocity.cpp: // scale temp to desired value +velocity.cpp: // if bias flag is set, bias velocities have already been removed: +velocity.cpp: // no-bias compute calculates temp only for new thermal velocities +velocity.cpp: // if bias_flag set, restore bias velocity to all atoms +velocity.cpp: // reapply needed for temperature computes where velocity +velocity.cpp: // creation has messed up the bias that was already removed: +velocity.cpp: // compute temp/partial needs to reset v dims to 0.0 +velocity.cpp: // compute temp/cs needs to reset v to COM velocity of each C/S pair +velocity.cpp: // if sum_flag set, add back in previous velocities +velocity.cpp: // free local memory +velocity.cpp: // if temperature compute was created, delete it +velocity.cpp:/* ---------------------------------------------------------------------- */ +velocity.cpp: // parse 3 args +velocity.cpp: // set and apply scale factors +velocity.cpp: // check variables +velocity.cpp: // error check for 2d models +velocity.cpp: // allocate vfield array if necessary +velocity.cpp: // set velocities via constants +velocity.cpp: // set velocities via variables +velocity.cpp: // clean up +velocity.cpp:/* ---------------------------------------------------------------------- +velocity.cpp:------------------------------------------------------------------------- */ +velocity.cpp: // if temperature = NULL, create a new ComputeTemp with the velocity group +velocity.cpp: // initialize temperature computation +velocity.cpp: // warn if groups don't match +velocity.cpp: // scale temp to desired value +velocity.cpp: // if bias flag is set: +velocity.cpp: // temperature calculation will be done accounting for bias +velocity.cpp: // remove/restore bias velocities before/after rescale +velocity.cpp: // if temperature was created, delete it +velocity.cpp:/* ---------------------------------------------------------------------- +velocity.cpp:------------------------------------------------------------------------- */ +velocity.cpp: // set scale factors +velocity.cpp: // parse args +velocity.cpp: // vramp = ramped velocity component for v_dim +velocity.cpp: // add or set based on sum_flag +velocity.cpp: fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); +velocity.cpp:/* ---------------------------------------------------------------------- +velocity.cpp:------------------------------------------------------------------------- */ +velocity.cpp: else if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) { +velocity.cpp: else if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) { +velocity.cpp:/* ---------------------------------------------------------------------- +velocity.cpp:------------------------------------------------------------------------- */ +velocity.cpp: double factor = sqrt(t_new/t_old); +velocity.cpp:/* ---------------------------------------------------------------------- +velocity.cpp:------------------------------------------------------------------------- */ +velocity.cpp: // cannot have no atoms in group +velocity.cpp: // compute velocity of center-of-mass of group +velocity.cpp: // adjust velocities by vcm to zero linear momentum +velocity.cpp:/* ---------------------------------------------------------------------- +velocity.cpp:------------------------------------------------------------------------- */ +velocity.cpp: // cannot have no atoms in group +velocity.cpp: // compute omega (angular velocity) of group around center-of-mass +velocity.cpp: // adjust velocities to zero omega +velocity.cpp: // vnew_i = v_i - w x r_i +velocity.cpp: // must use unwrapped coords to compute r_i correctly +velocity.cpp:/* ---------------------------------------------------------------------- +velocity.cpp:------------------------------------------------------------------------- */ +velocity.cpp: // error check +verlet.cpp:/* ---------------------------------------------------------------------- +verlet.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +verlet.cpp: http://lammps.sandia.gov, Sandia National Laboratories +verlet.cpp:------------------------------------------------------------------------- */ +verlet.cpp:/* ---------------------------------------------------------------------- */ +verlet.cpp:/* ---------------------------------------------------------------------- +verlet.cpp:------------------------------------------------------------------------- */ +verlet.cpp: // warn if no fixes +verlet.cpp: // virial_style: +verlet.cpp: // 1 if computed explicitly by pair->compute via sum over pair interactions +verlet.cpp: // 2 if computed implicitly by pair->virial_fdotr_compute via sum over ghosts +verlet.cpp: // setup lists of computes for global and per-atom PE and pressure +verlet.cpp: // detect if fix omp is present for clearing force arrays +verlet.cpp: // set flags for arrays to clear in force_clear() +verlet.cpp: // orthogonal vs triclinic simulation box +verlet.cpp:/* ---------------------------------------------------------------------- +verlet.cpp:------------------------------------------------------------------------- */ +verlet.cpp: error->all(FLERR,"KOKKOS package requires run_style verlet/kk"); +verlet.cpp: // setup domain, communication and neighboring +verlet.cpp: // acquire ghosts +verlet.cpp: // build neighbor lists +verlet.cpp: // compute all forces +verlet.cpp:/* ---------------------------------------------------------------------- +verlet.cpp:------------------------------------------------------------------------- */ +verlet.cpp: // setup domain, communication and neighboring +verlet.cpp: // acquire ghosts +verlet.cpp: // build neighbor lists +verlet.cpp: // compute all forces +verlet.cpp:/* ---------------------------------------------------------------------- +verlet.cpp:------------------------------------------------------------------------- */ +verlet.cpp: // initial time integration +verlet.cpp: // regular communication vs neighbor list rebuild +verlet.cpp: // force computations +verlet.cpp: // important for pair to come before bonded contributions +verlet.cpp: // since some bonded potentials tally pairwise energy/virial +verlet.cpp: // and Pair:ev_tally() needs to be called before any tallying +verlet.cpp: // reverse communication of forces +verlet.cpp: // force modifications, final time integration, diagnostics +verlet.cpp: // all output +verlet.cpp:/* ---------------------------------------------------------------------- */ +verlet.cpp:/* ---------------------------------------------------------------------- +verlet.cpp:------------------------------------------------------------------------- */ +verlet.cpp: // clear force on all particles +verlet.cpp: // if either newton flag is set, also include ghosts +verlet.cpp: // when using threads always clear all forces. +verlet.cpp: //test memset for fm +verlet.cpp: //memset(&atom->fm[0][0],0,3*nbytes); +verlet.cpp: // neighbor includegroup flag is set +verlet.cpp: // clear force only on initial nfirst particles +verlet.cpp: // if either newton flag is set, also include ghosts +write_coeff.cpp:/* ---------------------------------------------------------------------- +write_coeff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +write_coeff.cpp: http://lammps.sandia.gov, Sandia National Laboratories +write_coeff.cpp:------------------------------------------------------------------------- */ +write_coeff.cpp:/* ---------------------------------------------------------------------- +write_coeff.cpp:------------------------------------------------------------------------- */ +write_coeff.cpp: // initialize relevant styles +write_coeff.cpp: fputs(str,two); // style +write_coeff.cpp: fgets(str,256,one); // coeff +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +write_data.cpp: http://lammps.sandia.gov, Sandia National Laboratories +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp:enum{IGNORE,WARN,ERROR}; // same as thermo.cpp +write_data.cpp:/* ---------------------------------------------------------------------- */ +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp: // if filename contains a "*", replace with current timestep +write_data.cpp: // read optional args +write_data.cpp: // noinit is a hidden arg, only used by -r command-line switch +write_data.cpp: // init entire system since comm->exchange is done +write_data.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc +write_data.cpp: // exception is when called by -r command-line switch +write_data.cpp: // then write_data immediately follows reading of restart file +write_data.cpp: // assume that read_restart initialized necessary values +write_data.cpp: // if don't make exception: +write_data.cpp: // pair->init() can fail due to various unset values: +write_data.cpp: // e.g. pair hybrid coeffs, dpd ghost-atom velocity setting +write_data.cpp: // move atoms to new processors before writing file +write_data.cpp: // do setup_pre_exchange to force update of per-atom info if needed +write_data.cpp: // enforce PBC in case atoms are outside box +write_data.cpp: // call borders() to rebuild atom map since exchange() destroys map +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp: might later let it be directly called within run/minimize loop +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp: // special case where reneighboring is not done in integrator +write_data.cpp: // on timestep data file is written (due to build_once being set) +write_data.cpp: // if box is changing, must be reset, else data file will have +write_data.cpp: // wrong box size and atoms will be lost when data file is read +write_data.cpp: // other calls to pbc and domain and comm are not made, +write_data.cpp: // b/c they only make sense if reneighboring is actually performed +write_data.cpp: //if (neighbor->build_once) domain->reset_box(); +write_data.cpp: // natoms = sum of nlocal = value to write into data file +write_data.cpp: // if unequal and thermo lostflag is "error", don't write data file +write_data.cpp: // sum up bond,angle counts +write_data.cpp: // may be different than atom->nbonds,nangles if broken/turned-off +write_data.cpp: // open data file +write_data.cpp: // proc 0 writes header, ntype-length arrays, force fields +write_data.cpp: // per atom info +write_data.cpp: // do not write molecular topology for atom_style template +write_data.cpp: // extra sections managed by fixes +write_data.cpp: // close data file +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp: // do not write molecular topology info for atom_style template +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp: // communication buffer for all my Atom info +write_data.cpp: // max_size = largest buffer needed by any proc +write_data.cpp: // pack my atom data into buf +write_data.cpp: // write one chunk of atoms per proc to file +write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file +write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 +write_data.cpp: recvrow /= ncol; +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp: // communication buffer for all my Atom info +write_data.cpp: // max_size = largest buffer needed by any proc +write_data.cpp: // pack my velocity data into buf +write_data.cpp: // write one chunk of velocities per proc to file +write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file +write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 +write_data.cpp: recvrow /= ncol; +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp: // communication buffer for all my Bond info +write_data.cpp: // pack my bond data into buf +write_data.cpp: // write one chunk of info per proc to file +write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file +write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 +write_data.cpp: recvrow /= ncol; +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp: // communication buffer for all my Angle info +write_data.cpp: // pack my angle data into buf +write_data.cpp: // write one chunk of info per proc to file +write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file +write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 +write_data.cpp: recvrow /= ncol; +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp: // communication buffer for all my Dihedral info +write_data.cpp: // max_size = largest buffer needed by any proc +write_data.cpp: // pack my dihedral data into buf +write_data.cpp: // write one chunk of info per proc to file +write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file +write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 +write_data.cpp: recvrow /= ncol; +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp: // communication buffer for all my Improper info +write_data.cpp: // max_size = largest buffer needed by any proc +write_data.cpp: // pack my improper data into buf +write_data.cpp: // write one chunk of info per proc to file +write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file +write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 +write_data.cpp: recvrow /= ncol; +write_data.cpp:/* ---------------------------------------------------------------------- +write_data.cpp:------------------------------------------------------------------------- */ +write_data.cpp: // communication buffer for Fix info +write_data.cpp: // pack my fix data into buf +write_data.cpp: // write one chunk of info per proc to file +write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file +write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 +write_data.cpp: recvrow /= ncol; +write_dump.cpp:/* ---------------------------------------------------------------------- +write_dump.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +write_dump.cpp: http://lammps.sandia.gov, Sandia National Laboratories +write_dump.cpp:------------------------------------------------------------------------- */ +write_dump.cpp:/* ---------------------------------------------------------------------- +write_dump.cpp:------------------------------------------------------------------------- */ +write_dump.cpp:/* ---------------------------------------------------------------------- */ +write_dump.cpp: // modindex = index in args of "modify" keyword +write_dump.cpp: // will be narg if "modify" is not present +write_dump.cpp: // create the Dump instance +write_dump.cpp: // create dump command line with extra required args +write_dump.cpp: dumpargs[0] = (char *) "WRITE_DUMP"; // dump id +write_dump.cpp: dumpargs[1] = arg[0]; // group +write_dump.cpp: dumpargs[2] = arg[1]; // dump style +write_dump.cpp: dumpargs[3] = (char *) "1"; // dump frequency +write_dump.cpp: if (0) return; // dummy line to enable else-if macro expansion +write_dump.cpp: // write out one frame and then delete the dump again +write_dump.cpp: // set multifile_override for DumpImage so that filename needs no "*" +write_dump.cpp: // delete the Dump instance and local storage +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator +write_restart.cpp: http://lammps.sandia.gov, Sandia National Laboratories +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp:// same as read_restart.cpp +write_restart.cpp:enum{IGNORE,WARN,ERROR}; // same as thermo.cpp +write_restart.cpp:/* ---------------------------------------------------------------------- */ +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp: // if filename contains a "*", replace with current timestep +write_restart.cpp: // check for multiproc output and an MPI-IO filename +write_restart.cpp: // setup output style and process optional args +write_restart.cpp: // also called by Output class for periodic restart files +write_restart.cpp: // init entire system since comm->exchange is done +write_restart.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc +write_restart.cpp: // move atoms to new processors before writing file +write_restart.cpp: // enforce PBC in case atoms are outside box +write_restart.cpp: // call borders() to rebuild atom map since exchange() destroys map +write_restart.cpp: // NOTE: removed call to setup_pre_exchange +write_restart.cpp: // used to be needed by fixShearHistory for granular +write_restart.cpp: // to move history info from neigh list to atoms between runs +write_restart.cpp: // but now that is done via FIx::post_run() +write_restart.cpp: // don't think any other fix needs this or should do it +write_restart.cpp: // e.g. fix evaporate should not delete more atoms +write_restart.cpp: // modify->setup_pre_exchange(); +write_restart.cpp: // write single restart file +write_restart.cpp:/* ---------------------------------------------------------------------- */ +write_restart.cpp: // error checks +write_restart.cpp: // defaults for multiproc file writing +write_restart.cpp: // optional args +write_restart.cpp: multiproc = nprocs/nper; +write_restart.cpp: fileproc = me/nper * nper; +write_restart.cpp: icluster = fileproc/nper; +write_restart.cpp: icluster = static_cast ((bigint) me * nfile/nprocs); +write_restart.cpp: fileproc = static_cast ((bigint) icluster * nprocs/nfile); +write_restart.cpp: int fcluster = static_cast ((bigint) fileproc * nfile/nprocs); +write_restart.cpp: static_cast ((bigint) (icluster+1) * nprocs/nfile); +write_restart.cpp: fcluster = static_cast ((bigint) fileprocnext * nfile/nprocs); +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp: called from command() and directly from output within run/minimize loop +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp: // special case where reneighboring is not done in integrator +write_restart.cpp: // on timestep restart file is written (due to build_once being set) +write_restart.cpp: // if box is changing, must be reset, else restart file will have +write_restart.cpp: // wrong box size and atoms will be lost when restart file is read +write_restart.cpp: // other calls to pbc and domain and comm are not made, +write_restart.cpp: // b/c they only make sense if reneighboring is actually performed +write_restart.cpp: // natoms = sum of nlocal = value to write into restart file +write_restart.cpp: // if unequal and thermo lostflag is "error", don't write restart file +write_restart.cpp: // open single restart file or base file for multiproc case +write_restart.cpp: // proc 0 writes magic string, endian flag, numeric version +write_restart.cpp: // proc 0 writes header, groups, pertype info, force field info +write_restart.cpp: // all procs write fix info +write_restart.cpp: // communication buffer for my atom info +write_restart.cpp: // max_size = largest buffer needed by any proc +write_restart.cpp: // NOTE: are assuming size_restart() returns 32-bit int +write_restart.cpp: // for a huge one-proc problem, nlocal could be 32-bit +write_restart.cpp: // but nlocal * doubles-peratom could oveflow +write_restart.cpp: // all procs write file layout info which may include per-proc sizes +write_restart.cpp: // header info is complete +write_restart.cpp: // if multiproc output: +write_restart.cpp: // close header file, open multiname file on each writing proc, +write_restart.cpp: // write PROCSPERFILE into new file +write_restart.cpp: // pack my atom data into buf +write_restart.cpp: // if any fix requires it, remap each atom's coords via PBC +write_restart.cpp: // is because fix changes atom coords (excepting an integrate fix) +write_restart.cpp: // just remap in buffer, not actual atoms +write_restart.cpp: // MPI-IO output to single file +write_restart.cpp: // output of one or more native files +write_restart.cpp: // filewriter = 1 = this proc writes to file +write_restart.cpp: // ping each proc in my cluster, receive its data, write data to file +write_restart.cpp: // else wait for ping from fileproc, send my data to fileproc +write_restart.cpp: // clean up +write_restart.cpp: // invoke any fixes that write their own restart file +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp: // added field for shrink-wrap boundaries with minimum - 2 Jul 2015 +write_restart.cpp: // write atom_style and its args +write_restart.cpp: // -1 flag signals end of header +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp: // -1 flag signals end of type arrays +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp: // -1 flag signals end of force field info +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp: // -1 flag signals end of file layout info +write_restart.cpp: // if MPI-IO file, broadcast the end of the header offste +write_restart.cpp: // this allows all ranks to compute offset to their data +write_restart.cpp:// ---------------------------------------------------------------------- +write_restart.cpp:// ---------------------------------------------------------------------- +write_restart.cpp:// low-level fwrite methods +write_restart.cpp:// ---------------------------------------------------------------------- +write_restart.cpp:// ---------------------------------------------------------------------- +write_restart.cpp:/* ---------------------------------------------------------------------- */ +write_restart.cpp:/* ---------------------------------------------------------------------- */ +write_restart.cpp:/* ---------------------------------------------------------------------- */ +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ +write_restart.cpp:/* ---------------------------------------------------------------------- +write_restart.cpp:------------------------------------------------------------------------- */ diff --git a/src/verlet.cpp b/src/verlet.cpp index 7bac6d7647..b1bdf0e62d 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -312,6 +312,7 @@ void Verlet::run(int n) timer->stamp(Timer::PAIR); } + if (atom->molecular) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); diff --git a/vmd_nano.vmd b/vmd_nano.vmd index f484cbe4ec..76286c54bc 100644 --- a/vmd_nano.vmd +++ b/vmd_nano.vmd @@ -70,7 +70,7 @@ proc enable_trace {} { trace variable vmd_frame([molinfo top]) w vmd_draw_spin } -set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin_MM.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_VSRSV.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] scale by 0.5 animate style Loop enable_trace From f6b4587fe8a15011af80fe930daf374f0686a7dd Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 24 Oct 2017 11:35:54 -0600 Subject: [PATCH 024/158] Commit Julien 10/24/17 Correction in the pair/exchange for energy preservation --- in.co_magnetomech | 24 ++++++++++++------------ src/SPIN/compute_spin.cpp | 2 +- src/SPIN/pair_spin_exchange.cpp | 26 +++++++++++++------------- src/SPIN/pair_spin_soc_neel.cpp | 12 ++++++------ 4 files changed, 32 insertions(+), 32 deletions(-) diff --git a/in.co_magnetomech b/in.co_magnetomech index 559fc1ae4b..f32f05d09d 100644 --- a/in.co_magnetomech +++ b/in.co_magnetomech @@ -61,31 +61,30 @@ mass 1 58.93 set group all spin 1.72 0.0 0.0 1.0 #set group single_spin spin/random 11 1.72 -#velocity all create 600 4928459 rot yes dist gaussian +#velocity all create 200 4928459 rot yes dist gaussian #Magneto-mechanic interactions for bulk fcc Cobalt -#pair_style pair/spin 4.0 +pair_style pair/spin/exchange 4.0 #pair_style eam/alloy #pair_style hybrid/overlay eam/alloy pair/spin/soc 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -#pair_style hybrid/overlay eam/alloy pair/spin 4.0 pair/spin/soc 4.0 +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co +#pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co #pair_style pair/spin 4.0 #type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -#pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 #pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -#pair_coeff * * pair/spin exchange 4.0 0.0 0.003496 1.4885 +#pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) #pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 #type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -pair_coeff * * pair/spin/soc/neel neel 4.0 -0.003330282 0.864159 2.13731 +#pair_coeff * * pair/spin/soc/neel neel 4.0 -0.003330282 0.864159 2.13731 #Define a skin distance, update neigh list every #neighbor 1.0 bin @@ -112,7 +111,7 @@ fix 3 all integration/spin serial #fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_VSRSV.dat format %20.16g #Setting the timestep for the simulation (in ps) -timestep 0.0002 +timestep 0.0001 ################## #######run######## @@ -123,6 +122,7 @@ timestep 0.0002 compute out_mag all compute/spin compute out_pe all pe compute out_ke all ke +compute out_temp all temp variable magnorm equal c_out_mag[5] variable emag equal c_out_mag[6] @@ -130,13 +130,13 @@ variable tmag equal c_out_mag[7] variable mag_force equal f_1 thermo 500 -thermo_style custom step time v_emag c_out_pe c_out_ke v_mag_force v_magnorm v_tmag etotal +thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal #fix out_vals all ave/time 1 1 50 step v_emag file temp_lattice_VSRSV.dat format %20.16g #Dump the positions and spin directions of magnetic particles (vmd format) dump 1 all custom 100 dump_VSRSV.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 1000000 +run 40000 #run 1 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index de1a54780e..3e93514607 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -126,7 +126,7 @@ void ComputeSpin::compute_vector() magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; - spintemperature /= (2.0*kb*tempdenomtot); + spintemperature /= (kb*tempdenomtot); vector[0] = invoked_vector*update->dt; vector[1] = magtot[0]; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 1339c90d3d..fcef08b600 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -83,7 +83,7 @@ void PairSpinExchange::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl,ecoul; - double xtmp,ytmp,ztmp; + double xi,yi,zi; double fix,fiy,fiz,fjx,fjy,fjz; double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; double cut_ex_2,cut_spin_exchange_global2; @@ -114,9 +114,9 @@ void PairSpinExchange::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; + xi = x[i][0]; + yi = x[i][1]; + zi = x[i][2]; jlist = firstneigh[i]; jnum = numneigh[i]; spi[0] = sp[i][0]; @@ -140,9 +140,9 @@ void PairSpinExchange::compute(int eflag, int vflag) fmj[0] = fmj[1] = fmj[2] = 0.0; rij[0] = rij[1] = rij[2] = 0.0; - rij[0] = x[j][0] - xtmp; - rij[1] = x[j][1] - ytmp; - rij[2] = x[j][2] - ztmp; + rij[0] = x[j][0] - xi; + rij[1] = x[j][1] - yi; + rij[2] = x[j][2] - zi; // square of inter-atomic distance rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; @@ -212,13 +212,13 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double *fmi, Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); - fmi[0] += 0.5*Jex*spj[0]; - fmi[1] += 0.5*Jex*spj[1]; - fmi[2] += 0.5*Jex*spj[2]; + fmi[0] -= 0.5*Jex*spj[0]; + fmi[1] -= 0.5*Jex*spj[1]; + fmi[2] -= 0.5*Jex*spj[2]; - fmj[0] += 0.5*Jex*spi[0]; - fmj[1] += 0.5*Jex*spi[1]; - fmj[2] += 0.5*Jex*spi[2]; + fmj[0] -= 0.5*Jex*spi[0]; + fmj[1] -= 0.5*Jex*spi[1]; + fmj[2] -= 0.5*Jex*spi[2]; } diff --git a/src/SPIN/pair_spin_soc_neel.cpp b/src/SPIN/pair_spin_soc_neel.cpp index 47f1c7282d..e8cd96fece 100755 --- a/src/SPIN/pair_spin_soc_neel.cpp +++ b/src/SPIN/pair_spin_soc_neel.cpp @@ -212,13 +212,13 @@ void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double *rij, do scalar = rij[0]*spj[0]+rij[1]*spj[1]+rij[2]*spj[2]; Kij_3 = Kij/3.0; - fmi[0] += Kij*scalar*rij[0]-Kij_3*spj[0]; - fmi[1] += Kij*scalar*rij[1]-Kij_3*spj[1]; - fmi[2] += Kij*scalar*rij[2]-Kij_3*spj[2]; + fmi[0] -= Kij*scalar*rij[0]-Kij_3*spj[0]; + fmi[1] -= Kij*scalar*rij[1]-Kij_3*spj[1]; + fmi[2] -= Kij*scalar*rij[2]-Kij_3*spj[2]; - fmj[0] -= Kij*scalar*rij[0]+Kij_3*spi[0]; - fmj[1] -= Kij*scalar*rij[1]+Kij_3*spi[1]; - fmj[2] -= Kij*scalar*rij[2]+Kij_3*spi[2]; + fmj[0] += Kij*scalar*rij[0]+Kij_3*spi[0]; + fmj[1] += Kij*scalar*rij[1]+Kij_3*spi[1]; + fmj[2] += Kij*scalar*rij[2]+Kij_3*spi[2]; } From b219392d5924f9ceee24ffb53d4ff2483e8b1dbe Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 2 Nov 2017 08:27:32 -0600 Subject: [PATCH 025/158] Commit before pull on SOLO --- in.co_magnetomech | 32 ++-- src/SPIN/compute_spin.cpp | 4 +- src/SPIN/fix_integration_spin.cpp | 304 ++++-------------------------- 3 files changed, 51 insertions(+), 289 deletions(-) diff --git a/in.co_magnetomech b/in.co_magnetomech index f32f05d09d..ae34a72842 100644 --- a/in.co_magnetomech +++ b/in.co_magnetomech @@ -35,7 +35,7 @@ lattice fcc 3.54 #Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen #(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 2.0 0.0 2.0 0.0 2.0 +region box block 0.0 8.0 0.0 8.0 0.0 8.0 #Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box @@ -57,27 +57,27 @@ mass 1 58.93 #set group all mass 58.93 #Setting spins orientation and moment -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 +set group all spin/random 31 1.72 +#set group all spin 1.72 0.0 0.0 1.0 #set group single_spin spin/random 11 1.72 -#velocity all create 200 4928459 rot yes dist gaussian +velocity all create 200 4928459 rot yes dist gaussian #Magneto-mechanic interactions for bulk fcc Cobalt -pair_style pair/spin/exchange 4.0 +#pair_style pair/spin/exchange 4.0 #pair_style eam/alloy #pair_style hybrid/overlay eam/alloy pair/spin/soc 4.0 #pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 6.5 -#pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co #pair_style pair/spin 4.0 #type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +#pair_coeff * * exchange 4.0 -0.0446928 0.003496 1.4885 #pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 -#pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * pair/spin/exchange exchange 4.0 -0.0446928 0.003496 1.4885 #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) #pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 @@ -100,10 +100,10 @@ fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 300.0 0.1 0.0 21 +fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all integration/spin serial +fix 3 all integration/spin mpi #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm @@ -129,14 +129,16 @@ variable emag equal c_out_mag[6] variable tmag equal c_out_mag[7] variable mag_force equal f_1 -thermo 500 -thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal +thermo 100 +#thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal +thermo_style custom step time v_emag c_out_pe c_out_ke etotal +thermo_modify format float %20.15g #fix out_vals all ave/time 1 1 50 step v_emag file temp_lattice_VSRSV.dat format %20.16g #Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 100 dump_VSRSV.lammpstrj type x y z spx spy spz +dump 1 all custom 5000 dump_VSRSV.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 40000 +run 10000 #run 1 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 3e93514607..ce60cf373f 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -109,9 +109,9 @@ void ComputeSpin::compute_vector() tempnum += tx*tx+ty*ty+tz*tz; tempdenom += sp[i][0]*fm[i][0]+fm[i][1]*sp[i][1]+sp[i][2]*fm[i][2]; countsp++; - } } - else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); + } + else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); } MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 5fee9c1554..8df460c613 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -127,9 +127,9 @@ void FixIntegrationSpin::init() //FixNVE::init(); // set timesteps - dtv = 0.5 * update->dt; + dtv = update->dt; dtf = 0.5 * update->dt * force->ftm2v; - dts = 0.5 * update->dt; + dts = 0.25 * update->dt; memory->create(xi,3,"integrations:xi"); memory->create(sec,3,"integrations:sec"); @@ -146,7 +146,7 @@ void FixIntegrationSpin::init() if (strstr(force->pair_style,"pair/spin/exchange")) { exch_flag = 1; lockpairspinexchange = (PairSpinExchange *) force->pair; - } else if (strstr(force->pair_style,"pair/spin/soc")) { + } else if (strstr(force->pair_style,"pair/spin/soc/neel")) { soc_flag = 1; lockpairspinsocneel = (PairSpinSocNeel *) force->pair; } else if (strstr(force->pair_style,"hybrid/overlay")) { @@ -157,7 +157,7 @@ void FixIntegrationSpin::init() if (strstr(lockhybrid->keywords[ipair],"pair/spin/exchange")) { exch_flag = 1; lockpairspinexchange = (PairSpinExchange *) lockhybrid->styles[ipair]; - } else if (strstr(lockhybrid->keywords[ipair],"pair/spin/soc")) { + } else if (strstr(lockhybrid->keywords[ipair],"pair/spin/soc/neel")) { soc_flag = 1; lockpairspinsocneel = (PairSpinSocNeel *) lockhybrid->styles[ipair]; } @@ -220,10 +220,7 @@ void FixIntegrationSpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; - -#define VSRSV_TEST -#if defined VSRSV_TEST - + // advance spin-lattice system, vsrsv // update half v for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { @@ -235,14 +232,14 @@ void FixIntegrationSpin::initial_integrate(int vflag) } } - // update s for all particles + // update half s for all particles if (extra == SPIN) { - if (mpi_flag == 1) { + if (mpi_flag == 1) { // mpi seq. update int nseci; - // mpi seq. update - for (int j = 0; j < nsectors; j++) { + for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal comm->forward_comm(); for (int i = 0; i < nlocal; i++) { + //comm->forward_comm(); xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -252,9 +249,10 @@ void FixIntegrationSpin::initial_integrate(int vflag) AdvanceSingleSpin(i,dts,sp,fm); } } - for (int j = nsectors-1; j >= 0; j--) { + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); for (int i = nlocal-1; i >= 0; i--) { + //comm->forward_comm(); xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -264,20 +262,16 @@ void FixIntegrationSpin::initial_integrate(int vflag) AdvanceSingleSpin(i,dts,sp,fm); } } - } else if (mpi_flag == 0) { - // serial seq. update - // advance quarter s for nlocal-1 - for (int i = 0; i < nlocal-1; i++){ + } else if (mpi_flag == 0) { // serial seq. update + for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); + AdvanceSingleSpin(i,dts,sp,fm); } - // advance half s for 1 ComputeInteractionsSpin(nlocal-1); - AdvanceSingleSpin(nlocal-1,dts,sp,fm); - // advance quarter s for nlocal-1 - for (int i = nlocal-2; i >= 0; i--){ + AdvanceSingleSpin(nlocal-1,2.0*dts,sp,fm); // advance half s for 1 + for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); + AdvanceSingleSpin(i,dts,sp,fm); } } else error->all(FLERR,"Illegal fix integration/spin command"); } @@ -285,20 +279,20 @@ void FixIntegrationSpin::initial_integrate(int vflag) // update x for all particles for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - x[i][0] += 2.0 * dtv * v[i][0]; - x[i][1] += 2.0 * dtv * v[i][1]; - x[i][2] += 2.0 * dtv * v[i][2]; + x[i][0] += dtv * v[i][0]; + x[i][1] += dtv * v[i][1]; + x[i][2] += dtv * v[i][2]; } } // update half s for all particles if (extra == SPIN) { - if (mpi_flag == 1) { + if (mpi_flag == 1) { // mpi seq. update int nseci; - // mpi seq. update - for (int j = 0; j < nsectors; j++) { + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); - for (int i = 0; i < nlocal; i++) { + for (int i = nlocal-1; i >= 0; i--) { + //comm->forward_comm(); xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -308,9 +302,10 @@ void FixIntegrationSpin::initial_integrate(int vflag) AdvanceSingleSpin(i,dts,sp,fm); } } - for (int j = nsectors-1; j >= 0; j--) { + for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal comm->forward_comm(); - for (int i = nlocal-1; i >= 0; i--) { + for (int i = 0; i < nlocal-1; i++) { + //comm->forward_comm(); xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -320,163 +315,19 @@ void FixIntegrationSpin::initial_integrate(int vflag) AdvanceSingleSpin(i,dts,sp,fm); } } - } else if (mpi_flag == 0) { - // serial seq. update - // advance quarter s for nlocal-2 particles - for (int i = nlocal-1; i >= 1; i--){ + } else if (mpi_flag == 0) { // serial seq. update + for (int i = nlocal-1; i >= 1; i--){ // advance quarter s for nlocal-2 particles ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); + AdvanceSingleSpin(i,dts,sp,fm); } - // advance half s for 1 ComputeInteractionsSpin(0); - AdvanceSingleSpin(0,dts,sp,fm); - // advance quarter s for nlocal-2 particles - for (int i = 1; i < nlocal; i++){ - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - } else error->all(FLERR,"Illegal fix integration/spin command"); - } - -#endif - - -//#define VRSRV -#if defined VRSRV - // update half v for all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (rmass) dtfm = dtf / rmass[i]; - else dtfm = dtf / mass[type[i]]; - v[i][0] += dtfm * f[i][0]; - v[i][1] += dtfm * f[i][1]; - v[i][2] += dtfm * f[i][2]; - } - } - - // update half x for all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - x[i][0] += dtv * v[i][0]; - x[i][1] += dtv * v[i][1]; - x[i][2] += dtv * v[i][2]; - } - } - - // update s for all particles - if (extra == SPIN) { - if (mpi_flag == 1) { - int nseci; - // mpi seq. update - for (int j = 0; j < nsectors; j++) { - comm->forward_comm(); - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } - for (int j = nsectors-1; j >= 0; j--) { - comm->forward_comm(); - for (int i = nlocal-1; i >= 0; i--) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } - } else if (mpi_flag == 0) { - // serial seq. update - for (int i = 0; i < nlocal; i++){ - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - for (int i = nlocal-1; i >= 0; i--){ + AdvanceSingleSpin(0,2.0*dts,sp,fm); // advance half s for 1 + for (int i = 1; i < nlocal; i++){ // advance quarter s for nlocal-2 particles ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); } } else error->all(FLERR,"Illegal fix integration/spin command"); } - - // update half x for all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - x[i][0] += dtv * v[i][0]; - x[i][1] += dtv * v[i][1]; - x[i][2] += dtv * v[i][2]; - } - } -#endif - - -//#define RSVSR_TEST -#if defined RSVSR_TEST - - // update half x for all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - x[i][0] += dtv * v[i][0]; - x[i][1] += dtv * v[i][1]; - x[i][2] += dtv * v[i][2]; - } - } - - // update half s for all particles - if (extra == SPIN) { - if (mpi_flag == 1) { - int nseci; - // mpi seq. update - for (int j = 0; j < nsectors; j++) { - comm->forward_comm(); - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } - for (int j = nsectors-1; j >= 0; j--) { - comm->forward_comm(); - for (int i = nlocal-1; i >= 0; i--) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } - } else if (mpi_flag == 0) { - // serial seq. update - // advance quarter s for nlocal-2 particles - for (int i = 0; i < nlocal-2; i++){ - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - // advance half s for nlocal-1 - ComputeInteractionsSpin(nlocal-1); - AdvanceSingleSpin(nlocal-1,dts,sp,fm); - // advance quarter s for nlocal-2 particles - for (int i = nlocal-2; i >= 0; i--){ - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - } else error->all(FLERR,"Illegal fix integration/spin command"); - } - -#endif - } @@ -726,9 +577,6 @@ void FixIntegrationSpin::final_integrate() int *type = atom->type; int *mask = atom->mask; -#define VSRSV_TEST -#if defined VSRSV_TEST - // update half v for all particles for (int i = nlocal-1; i >= 0; i--) { if (mask[i] & groupbit) { @@ -740,92 +588,4 @@ void FixIntegrationSpin::final_integrate() } } -#endif - -//#define VRSRV -#if defined VRSRV - // update half v for all particles - for (int i = nlocal-1; i >= 0; i--) { - if (mask[i] & groupbit) { - if (rmass) dtfm = dtf / rmass[i]; - else dtfm = dtf / mass[type[i]]; - v[i][0] += dtfm * f[i][0]; - v[i][1] += dtfm * f[i][1]; - v[i][2] += dtfm * f[i][2]; - } - } -#endif - -//#define RSVSR_TEST -#if defined RSVSR_TEST - - // update v for all particles - for (int i = nlocal-1; i >= 0; i--) { - if (mask[i] & groupbit) { - if (rmass) dtfm = dtf / rmass[i]; - else dtfm = dtf / mass[type[i]]; - v[i][0] += 2.0 * dtfm * f[i][0]; - v[i][1] += 2.0 * dtfm * f[i][1]; - v[i][2] += 2.0 * dtfm * f[i][2]; - } - } - - // update half s for all particles - if (extra == SPIN) { - if (mpi_flag == 1) { - int nseci; - // mpi seq. update - for (int j = 0; j < nsectors; j++) { - comm->forward_comm(); - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } - for (int j = nsectors-1; j >= 0; j--) { - comm->forward_comm(); - for (int i = nlocal-1; i >= 0; i--) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } - } else if (mpi_flag == 0) { - // serial seq. update - // advance quarter s for nlocal-2 particles - for (int i = nlocal-1; i >= 1; i--){ - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - // advance half s for nlocal-1 - ComputeInteractionsSpin(0); - AdvanceSingleSpin(0,dts,sp,fm); - // advance quarter s for nlocal-2 particles - for (int i = 1; i < nlocal-1; i++){ - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,0.5*dts,sp,fm); - } - } else error->all(FLERR,"Illegal fix integration/spin command"); - } - - // update half x for all particles - for (int i = nlocal-1; i >= 0; i--) { - if (mask[i] & groupbit) { - x[i][0] += dtv * v[i][0]; - x[i][1] += dtv * v[i][1]; - x[i][2] += dtv * v[i][2]; - } - } - -#endif - } From c6bb9586efdfe160922f305f11f6d8c38d7f48b7 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 6 Nov 2017 09:18:01 -0700 Subject: [PATCH 026/158] Commit before new serial algo --- in.co_magnetomech | 5 +++-- src/SPIN/fix_integration_spin.cpp | 19 ++++++++++--------- 2 files changed, 13 insertions(+), 11 deletions(-) diff --git a/in.co_magnetomech b/in.co_magnetomech index ae34a72842..978c84cc6f 100644 --- a/in.co_magnetomech +++ b/in.co_magnetomech @@ -129,9 +129,10 @@ variable emag equal c_out_mag[6] variable tmag equal c_out_mag[7] variable mag_force equal f_1 -thermo 100 +thermo 10 #thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal -thermo_style custom step time v_emag c_out_pe c_out_ke etotal +#thermo_style custom step time v_emag c_out_pe c_out_ke etotal +thermo_style custom step time v_emag c_out_pe c_out_ke v_magnorm etotal thermo_modify format float %20.15g #fix out_vals all ave/time 1 1 50 step v_emag file temp_lattice_VSRSV.dat format %20.16g diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 8df460c613..e4ef09f393 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -289,9 +289,9 @@ void FixIntegrationSpin::initial_integrate(int vflag) if (extra == SPIN) { if (mpi_flag == 1) { // mpi seq. update int nseci; - for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal + for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal comm->forward_comm(); - for (int i = nlocal-1; i >= 0; i--) { + for (int i = 0; i < nlocal; i++) { //comm->forward_comm(); xi[0] = x[i][0]; xi[1] = x[i][1]; @@ -302,9 +302,9 @@ void FixIntegrationSpin::initial_integrate(int vflag) AdvanceSingleSpin(i,dts,sp,fm); } } - for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); - for (int i = 0; i < nlocal-1; i++) { + for (int i = nlocal-1; i >= 0; i--) { //comm->forward_comm(); xi[0] = x[i][0]; xi[1] = x[i][1]; @@ -316,19 +316,20 @@ void FixIntegrationSpin::initial_integrate(int vflag) } } } else if (mpi_flag == 0) { // serial seq. update - for (int i = nlocal-1; i >= 1; i--){ // advance quarter s for nlocal-2 particles + for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); } - ComputeInteractionsSpin(0); - AdvanceSingleSpin(0,2.0*dts,sp,fm); // advance half s for 1 - for (int i = 1; i < nlocal; i++){ // advance quarter s for nlocal-2 particles + ComputeInteractionsSpin(nlocal-1); + AdvanceSingleSpin(nlocal-1,2.0*dts,sp,fm); // advance half s for 1 + for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); } } else error->all(FLERR,"Illegal fix integration/spin command"); } + } /* ---------------------------------------------------------------------- */ @@ -578,7 +579,7 @@ void FixIntegrationSpin::final_integrate() int *mask = atom->mask; // update half v for all particles - for (int i = nlocal-1; i >= 0; i--) { + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (rmass) dtfm = dtf / rmass[i]; else dtfm = dtf / mass[type[i]]; From 4cbda74df489e62f6b63330bc9ffe239c9b8556f Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 6 Nov 2017 15:40:05 -0700 Subject: [PATCH 027/158] Commit new serial algorithms --- in.co_magnetomech | 7 ++-- src/SPIN/fix_integration_spin.cpp | 66 ++++++++++++++++++++++++++++--- 2 files changed, 64 insertions(+), 9 deletions(-) diff --git a/in.co_magnetomech b/in.co_magnetomech index 978c84cc6f..a2ae4560f4 100644 --- a/in.co_magnetomech +++ b/in.co_magnetomech @@ -68,7 +68,8 @@ velocity all create 200 4928459 rot yes dist gaussian #pair_style eam/alloy #pair_style hybrid/overlay eam/alloy pair/spin/soc 4.0 #pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 6.5 +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 6.5 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co @@ -132,7 +133,7 @@ variable mag_force equal f_1 thermo 10 #thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal #thermo_style custom step time v_emag c_out_pe c_out_ke etotal -thermo_style custom step time v_emag c_out_pe c_out_ke v_magnorm etotal +thermo_style custom step time v_magnorm etotal thermo_modify format float %20.15g #fix out_vals all ave/time 1 1 50 step v_emag file temp_lattice_VSRSV.dat format %20.16g @@ -141,5 +142,5 @@ dump 1 all custom 5000 dump_VSRSV.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps run 10000 -#run 1 +#run 100 diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index e4ef09f393..772e6dcdaf 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -220,6 +220,11 @@ void FixIntegrationSpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; +//#define MAG_TEST +#if defined MAG_TEST + tagint *tag = atom->tag; +#endif + // advance spin-lattice system, vsrsv // update half v for all particles for (int i = 0; i < nlocal; i++) { @@ -238,8 +243,14 @@ void FixIntegrationSpin::initial_integrate(int vflag) int nseci; for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal comm->forward_comm(); +#if defined MAG_TEST + if (j == 0) { + //for (int i = 0; i < nlocal; i++) { + printf("L1: test atom i=%d, tagi=%d \n",0,tag[0]); + //} + } +#endif for (int i = 0; i < nlocal; i++) { - //comm->forward_comm(); xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -252,7 +263,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); for (int i = nlocal-1; i >= 0; i--) { - //comm->forward_comm(); xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -263,6 +273,7 @@ void FixIntegrationSpin::initial_integrate(int vflag) } } } else if (mpi_flag == 0) { // serial seq. update + comm->forward_comm(); // comm. positions of ghost atoms for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); @@ -290,9 +301,15 @@ void FixIntegrationSpin::initial_integrate(int vflag) if (mpi_flag == 1) { // mpi seq. update int nseci; for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal - comm->forward_comm(); + comm->forward_comm(); +#if defined MAG_TEST + if (j == 0) { + //for (int i = 0; i < nlocal; i++) { + printf("L2 test atom i=%d, tagi=%d \n",0,tag[0]); + //} + } +#endif for (int i = 0; i < nlocal; i++) { - //comm->forward_comm(); xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -305,7 +322,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); for (int i = nlocal-1; i >= 0; i--) { - //comm->forward_comm(); xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -316,6 +332,7 @@ void FixIntegrationSpin::initial_integrate(int vflag) } } } else if (mpi_flag == 0) { // serial seq. update + comm->forward_comm(); // comm. positions of ghost atoms for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); @@ -346,6 +363,12 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) int *type = atom->type; const int newton_pair = force->newton_pair; +//#define SERIAL2 +#if defined SERIAL2 + int num_j; + tagint *tag = atom->tag; +#endif + // add test here if (exch_flag) { inum = lockpairspinexchange->list->inum; @@ -363,9 +386,12 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) int vflag = 0; int pair_compute_flag = 1; +//#define SERIAL1 +#if defined SERIAL1 if (mpi_flag == 0) { comm->forward_comm(); } +#endif // force computation for spin i i = ilist[ii]; @@ -384,11 +410,23 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) // pair interaction for (int jj = 0; jj < jnum; jj++) { + j = jlist[jj]; j &= NEIGHMASK; itype = type[ii]; jtype = type[j]; +#if defined SERIAL2 + if (mpi_flag == 0) { + if (j >= nlocal) { + num_j = atom->map(tag[j]); + sp[j][0] = sp[num_j][0]; + sp[j][1] = sp[num_j][1]; + sp[j][2] = sp[num_j][2]; + } + } +#endif + spj[0] = sp[j][0]; spj[1] = sp[j][1]; spj[2] = sp[j][2]; @@ -521,6 +559,8 @@ int FixIntegrationSpin::coords2sector(double *xi) void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl, double **sp, double **fm) { + int j=0; + int *sametag = atom->sametag; double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy,dts2; double cp[3],g[3]; @@ -550,13 +590,27 @@ void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl, double **sp, doubl sp[i][0] = g[0]; sp[i][1] = g[1]; sp[i][2] = g[2]; - + // renormalization (may not be necessary) msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; scale = 1.0/sqrt(msq); sp[i][0] *= scale; sp[i][1] *= scale; sp[i][2] *= scale; + + // comm. sp[i] to atoms with same tag (serial algo) + if (mpi_flag == 0) { + if (sametag[i] >= 0) { + j = sametag[i]; + while (j >= 0) { + sp[j][0] = sp[i][0]; + sp[j][1] = sp[i][1]; + sp[j][2] = sp[i][2]; + j = sametag[j]; + } + } + } + } /* ---------------------------------------------------------------------- */ From f3e58440a24c415c5a656303068a68c78849bce6 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 6 Nov 2017 15:48:28 -0700 Subject: [PATCH 028/158] Commit 11/6/17 --- in.co_magnetomech | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/in.co_magnetomech b/in.co_magnetomech index a2ae4560f4..6698f61a8d 100644 --- a/in.co_magnetomech +++ b/in.co_magnetomech @@ -104,7 +104,7 @@ fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all integration/spin mpi +fix 3 all integration/spin serial #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm From cc44a8863c6a68eb83254c7c71e7b0795b1b8b05 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 6 Nov 2017 16:00:23 -0700 Subject: [PATCH 029/158] Commit 11/06/17 --- in.co_magnetomech | 37 +++++-------------------------------- 1 file changed, 5 insertions(+), 32 deletions(-) diff --git a/in.co_magnetomech b/in.co_magnetomech index 6698f61a8d..8b71e395ab 100644 --- a/in.co_magnetomech +++ b/in.co_magnetomech @@ -3,13 +3,8 @@ ################### clear -#setting units to metal (Ang, picosecs, eV, ...): units metal - -#setting dimension of the system (N=2 or 3): dimension 3 - -#setting boundary conditions. (p for periodic, f for fixed, ...) boundary p p p #boundary f f f @@ -19,29 +14,15 @@ atom_style spin #Define sort for paramagnetic simulations (if no pair interaction) #atom_modify sort 1000 4.0 -#why? atom_modify map array -#newton off for pair spin in SEQNEI -#newton off off - ########################### #######Create atoms######## ########################### -#Lattice constant of fcc Cobalt lattice fcc 3.54 -#lattice sc 2.50 - -#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen -#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) region box block 0.0 8.0 0.0 8.0 0.0 8.0 - -#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box - -#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... -#Entries: atom type, create_atoms 1 box ####################### @@ -52,14 +33,12 @@ create_atoms 1 box group single_spin id 10 #Setting one or more properties of one or more atoms. -#Setting mass mass 1 58.93 -#set group all mass 58.93 #Setting spins orientation and moment -set group all spin/random 31 1.72 -#set group all spin 1.72 0.0 0.0 1.0 -#set group single_spin spin/random 11 1.72 +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 +set group single_spin spin/random 11 1.72 velocity all create 200 4928459 rot yes dist gaussian @@ -108,8 +87,6 @@ fix 3 all integration/spin serial #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm -#compute mag all compute/spin -#fix outmag all ave/time 1 1 50 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_VSRSV.dat format %20.16g #Setting the timestep for the simulation (in ps) timestep 0.0001 @@ -118,8 +95,6 @@ timestep 0.0001 #######run######## ################## -#fix_modify 1 energy yes - compute out_mag all compute/spin compute out_pe all pe compute out_ke all ke @@ -132,13 +107,11 @@ variable mag_force equal f_1 thermo 10 #thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal -#thermo_style custom step time v_emag c_out_pe c_out_ke etotal thermo_style custom step time v_magnorm etotal -thermo_modify format float %20.15g -#fix out_vals all ave/time 1 1 50 step v_emag file temp_lattice_VSRSV.dat format %20.16g +thermo_modify format float %20.15g #Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 5000 dump_VSRSV.lammpstrj type x y z spx spy spz +dump 1 all custom 500 dump_VSRSV.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps run 10000 From 813343928a4851adcfd42302a24325c477008122 Mon Sep 17 00:00:00 2001 From: araven Date: Fri, 17 Nov 2017 09:10:50 +0100 Subject: [PATCH 030/158] moving files into proper directories --- .../SPIN/Co_PurjaPun_2012.eam.alloy | 0 in.co_magnetomech => examples/SPIN/in.co_magnetomech | 0 in.cobalt => examples/SPIN/in.cobalt | 0 vmd_nano.vmd => examples/SPIN/vmd_nano_2.vmd | 0 4 files changed, 0 insertions(+), 0 deletions(-) rename Co_PurjaPun_2012.eam.alloy => examples/SPIN/Co_PurjaPun_2012.eam.alloy (100%) rename in.co_magnetomech => examples/SPIN/in.co_magnetomech (100%) rename in.cobalt => examples/SPIN/in.cobalt (100%) rename vmd_nano.vmd => examples/SPIN/vmd_nano_2.vmd (100%) diff --git a/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/Co_PurjaPun_2012.eam.alloy similarity index 100% rename from Co_PurjaPun_2012.eam.alloy rename to examples/SPIN/Co_PurjaPun_2012.eam.alloy diff --git a/in.co_magnetomech b/examples/SPIN/in.co_magnetomech similarity index 100% rename from in.co_magnetomech rename to examples/SPIN/in.co_magnetomech diff --git a/in.cobalt b/examples/SPIN/in.cobalt similarity index 100% rename from in.cobalt rename to examples/SPIN/in.cobalt diff --git a/vmd_nano.vmd b/examples/SPIN/vmd_nano_2.vmd similarity index 100% rename from vmd_nano.vmd rename to examples/SPIN/vmd_nano_2.vmd From 1828274a9904ce60b1389b6e78c45d7cc525a08a Mon Sep 17 00:00:00 2001 From: araven Date: Fri, 17 Nov 2017 09:31:09 +0100 Subject: [PATCH 031/158] new vmd shell to prepare vmd runs --- .../SPIN/{vmd_nano.vmd => prepare_vmd.sh} | 170 ++++++++++-------- examples/SPIN/vmd_nano_2.vmd | 79 -------- 2 files changed, 91 insertions(+), 158 deletions(-) rename examples/SPIN/{vmd_nano.vmd => prepare_vmd.sh} (82%) mode change 100644 => 100755 delete mode 100644 examples/SPIN/vmd_nano_2.vmd diff --git a/examples/SPIN/vmd_nano.vmd b/examples/SPIN/prepare_vmd.sh old mode 100644 new mode 100755 similarity index 82% rename from examples/SPIN/vmd_nano.vmd rename to examples/SPIN/prepare_vmd.sh index 6c3238e8d6..331f2741e4 --- a/examples/SPIN/vmd_nano.vmd +++ b/examples/SPIN/prepare_vmd.sh @@ -1,79 +1,91 @@ -proc vmd_draw_arrow {mol start end} { - set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] - graphics $mol cylinder $start $middle radius 0.05 - graphics $mol cone $middle $end radius 0.01 color 3 -} - -proc vmd_draw_vector {args} { - set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} - # defaults - set scale 3.0 - set res 5 - set radius 0.1 - set filled yes - - if {[llength $args] < 3} { - error "wrong # args: should be $usage" - } - set mol [lindex $args 0] - set center [lindex $args 1] - set vector [lindex $args 2] - if {[llength $center] != 3 || [llength $vector] != 3} { - error "wrong type of args: should be $usage" - } - - foreach {flag value} [lrange $args 3 end] { - switch -glob $flag { - scale {set scale $value} - res* {set res $value} - rad* {set radius $value} - fill* {set filled $value} - default {error "unknown option '$flag': should be $usage" } - } - } - - set vechalf [vecscale [expr $scale * 0.5] $vector] - return [list \ - [graphics $mol color yellow]\ - [graphics $mol cylinder [vecsub $center $vechalf]\ - [vecadd $center [vecscale 0.7 $vechalf]] \ - radius $radius resolution $res filled $filled] \ - [graphics $mol color orange]\ - [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ - [vecadd $center $vechalf] radius [expr $radius * 2.5] \ - resolution $res]] -} - -proc vmd_draw_spin {args} { - global molid - graphics $molid delete all - set frame [molinfo $molid get frame] - set natoms [molinfo $molid get numatoms] - for {set i 0} {$i < $natoms} {incr i} { - set sel [atomselect top "index $i"] -# set sel [atomselect top "index 1200"] - set coords [lindex [$sel get {x y z}] $molid] - set velocities [lindex [$sel get {vx vy vz}] $molid] - draw vector $coords $velocities - set uvx [lindex [$sel get {vx}] $molid] - set uvy [lindex [$sel get {vy}] $molid] - set uvz [lindex [$sel get {vz}] $molid] - $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] - $sel set user $uvy - #draw vector $coords {0.0 uvy 0.0} - } - #pbc box -color 3 -} - -proc enable_trace {} { - global vmd_frame - trace variable vmd_frame([molinfo top]) w vmd_draw_spin - } - -set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_spin_T100.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] -scale by 0.5 -animate style Loop -enable_trace - - - +#!/bin/bash +# example prepare_vmd.sh /home/jtranch/Documents/lammps/src/dump_VSRSV.lammpstrj +# you will get a return file + +echo "vmd script for file $1 is preparing..." + +timestamp(){ + date +%s +} + +TS=$(timestamp) +FILE=view_${TS}.vmd + +cat >${FILE} <] [resolution ] [radius ] [filled ]"} + # defaults + set scale 3.0 + set res 5 + set radius 0.1 + set filled yes + + if {[llength $args] < 3} { + error "wrong # args: should be $usage" + } + set mol [lindex $args 0] + set center [lindex $args 1] + set vector [lindex $args 2] + if {[llength $center] != 3 || [llength $vector] != 3} { + error "wrong type of args: should be $usage" + } + + foreach {flag value} [lrange $args 3 end] { + switch -glob $flag { + scale {set scale $value} + res* {set res $value} + rad* {set radius $value} + fill* {set filled $value} + default {error "unknown option '$flag': should be $usage" } + } + } + + set vechalf [vecscale [expr $scale * 0.5] $vector] + return [list \ + [graphics $mol color yellow]\ + [graphics $mol cylinder [vecsub $center $vechalf]\ + [vecadd $center [vecscale 0.7 $vechalf]] \ + radius $radius resolution $res filled $filled] \ + [graphics $mol color orange]\ + [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ + [vecadd $center $vechalf] radius [expr $radius * 2.5] \ + resolution $res]] +} + +proc vmd_draw_spin {args} { + global molid + graphics $molid delete all + set frame [molinfo $molid get frame] + set natoms [molinfo $molid get numatoms] + for {set i 0} {$i < $natoms} {incr i} { + set sel [atomselect top "index $i"] + set coords [lindex [$sel get {x y z}] $molid] + set velocities [lindex [$sel get {vx vy vz}] $molid] + draw vector $coords $velocities + set uvx [lindex [$sel get {vx}] $molid] + set uvy [lindex [$sel get {vy}] $molid] + set uvz [lindex [$sel get {vz}] $molid] + $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] + $sel set user $uvy + #draw vector $coords {0.0 uvy 0.0} + } + #pbc box -color 3 +} + +proc enable_trace {} { + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin + } + +set molid [mol addfile {$1} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +scale by 0.5 +animate style Loop +enable_trace +EOF +echo "$FILE is ready..." diff --git a/examples/SPIN/vmd_nano_2.vmd b/examples/SPIN/vmd_nano_2.vmd deleted file mode 100644 index 76286c54bc..0000000000 --- a/examples/SPIN/vmd_nano_2.vmd +++ /dev/null @@ -1,79 +0,0 @@ -proc vmd_draw_arrow {mol start end} { - set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] - graphics $mol cylinder $start $middle radius 0.05 - graphics $mol cone $middle $end radius 0.01 color 3 -} - -proc vmd_draw_vector {args} { - set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} - # defaults - set scale 3.0 - set res 5 - set radius 0.1 - set filled yes - - if {[llength $args] < 3} { - error "wrong # args: should be $usage" - } - set mol [lindex $args 0] - set center [lindex $args 1] - set vector [lindex $args 2] - if {[llength $center] != 3 || [llength $vector] != 3} { - error "wrong type of args: should be $usage" - } - - foreach {flag value} [lrange $args 3 end] { - switch -glob $flag { - scale {set scale $value} - res* {set res $value} - rad* {set radius $value} - fill* {set filled $value} - default {error "unknown option '$flag': should be $usage" } - } - } - - set vechalf [vecscale [expr $scale * 0.5] $vector] - return [list \ - [graphics $mol color yellow]\ - [graphics $mol cylinder [vecsub $center $vechalf]\ - [vecadd $center [vecscale 0.7 $vechalf]] \ - radius $radius resolution $res filled $filled] \ - [graphics $mol color orange]\ - [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ - [vecadd $center $vechalf] radius [expr $radius * 2.5] \ - resolution $res]] -} - -proc vmd_draw_spin {args} { - global molid - graphics $molid delete all - set frame [molinfo $molid get frame] - set natoms [molinfo $molid get numatoms] - for {set i 0} {$i < $natoms} {incr i} { - set sel [atomselect top "index $i"] -# set sel [atomselect top "index 1200"] - set coords [lindex [$sel get {x y z}] $molid] - set velocities [lindex [$sel get {vx vy vz}] $molid] - draw vector $coords $velocities - set uvx [lindex [$sel get {vx}] $molid] - set uvy [lindex [$sel get {vy}] $molid] - set uvz [lindex [$sel get {vz}] $molid] - $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] - $sel set user $uvy - #draw vector $coords {0.0 uvy 0.0} - } - #pbc box -color 3 -} - -proc enable_trace {} { - global vmd_frame - trace variable vmd_frame([molinfo top]) w vmd_draw_spin - } - -set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump_VSRSV.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] -scale by 0.5 -animate style Loop -enable_trace - - - From f1182df776db6d10dfd443cd73a7e01850fe58cf Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 22 Nov 2017 08:47:29 -0700 Subject: [PATCH 032/158] Commit MPI algorithm --- examples/SPIN/in.co_magnetomech | 4 +- src/SPIN/atom_vec_spin.cpp | 3 +- src/SPIN/fix_integration_spin.cpp | 71 ++++++++----------------------- src/SPIN/fix_integration_spin.h | 2 +- src/SPIN/fix_langevin_spin.cpp | 2 - src/SPIN/fix_langevin_spin.h | 8 ++-- 6 files changed, 26 insertions(+), 64 deletions(-) diff --git a/examples/SPIN/in.co_magnetomech b/examples/SPIN/in.co_magnetomech index 8b71e395ab..ee83b31e6f 100644 --- a/examples/SPIN/in.co_magnetomech +++ b/examples/SPIN/in.co_magnetomech @@ -83,7 +83,7 @@ fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all integration/spin serial +fix 3 all integration/spin mpi #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm @@ -115,5 +115,5 @@ dump 1 all custom 500 dump_VSRSV.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps run 10000 -#run 100 +#run 2 diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index ccdaa13829..214d7752b6 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -50,7 +50,8 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) xcol_data = 4; forceclearflag = 1; - atom->mumag_flag = atom->sp_flag = 1; + atom->mumag_flag = 1; + atom->sp_flag = 1; } diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 772e6dcdaf..9066f75aea 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -94,7 +94,8 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : } /* ---------------------------------------------------------------------- */ -FixIntegrationSpin::~FixIntegrationSpin(){ +FixIntegrationSpin::~FixIntegrationSpin() +{ //delete lockpairspin; //delete lockforcespin; memory->destroy(xi); @@ -124,8 +125,6 @@ int FixIntegrationSpin::setmask() void FixIntegrationSpin::init() { - //FixNVE::init(); - // set timesteps dtv = update->dt; dtf = 0.5 * update->dt * force->ftm2v; @@ -181,11 +180,6 @@ void FixIntegrationSpin::init() } } - // set flags for the different magnetic interactions -// if (magpair_flag) { -// if (lockpairspinexchange->exch_flag == 1) exch_flag = 1; -// } - if (magforce_flag) { if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1; if (lockforcespin->aniso_flag == 1) aniso_flag = 1; @@ -220,11 +214,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; -//#define MAG_TEST -#if defined MAG_TEST - tagint *tag = atom->tag; -#endif - // advance spin-lattice system, vsrsv // update half v for all particles for (int i = 0; i < nlocal; i++) { @@ -234,22 +223,17 @@ void FixIntegrationSpin::initial_integrate(int vflag) v[i][0] += dtfm * f[i][0]; v[i][1] += dtfm * f[i][1]; v[i][2] += dtfm * f[i][2]; - } + } } +#define MPI_TEST + // update half s for all particles if (extra == SPIN) { if (mpi_flag == 1) { // mpi seq. update int nseci; for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal comm->forward_comm(); -#if defined MAG_TEST - if (j == 0) { - //for (int i = 0; i < nlocal; i++) { - printf("L1: test atom i=%d, tagi=%d \n",0,tag[0]); - //} - } -#endif for (int i = 0; i < nlocal; i++) { xi[0] = x[i][0]; xi[1] = x[i][1]; @@ -258,7 +242,10 @@ void FixIntegrationSpin::initial_integrate(int vflag) if (j != nseci) continue; ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); - } + } + #if defined MPI_TEST + MPI_Barrier(world); + #endif } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); @@ -271,6 +258,9 @@ void FixIntegrationSpin::initial_integrate(int vflag) ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); } + #if defined MPI_TEST + MPI_Barrier(world); + #endif } } else if (mpi_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms @@ -302,13 +292,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) int nseci; for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal comm->forward_comm(); -#if defined MAG_TEST - if (j == 0) { - //for (int i = 0; i < nlocal; i++) { - printf("L2 test atom i=%d, tagi=%d \n",0,tag[0]); - //} - } -#endif for (int i = 0; i < nlocal; i++) { xi[0] = x[i][0]; xi[1] = x[i][1]; @@ -318,6 +301,9 @@ void FixIntegrationSpin::initial_integrate(int vflag) ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); } + #if defined MPI_TEST + MPI_Barrier(world); + #endif } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); @@ -330,6 +316,9 @@ void FixIntegrationSpin::initial_integrate(int vflag) ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); } + #if defined MPI_TEST + MPI_Barrier(world); + #endif } } else if (mpi_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms @@ -363,12 +352,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) int *type = atom->type; const int newton_pair = force->newton_pair; -//#define SERIAL2 -#if defined SERIAL2 - int num_j; - tagint *tag = atom->tag; -#endif - // add test here if (exch_flag) { inum = lockpairspinexchange->list->inum; @@ -386,13 +369,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) int vflag = 0; int pair_compute_flag = 1; -//#define SERIAL1 -#if defined SERIAL1 - if (mpi_flag == 0) { - comm->forward_comm(); - } -#endif - // force computation for spin i i = ilist[ii]; @@ -416,17 +392,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) itype = type[ii]; jtype = type[j]; -#if defined SERIAL2 - if (mpi_flag == 0) { - if (j >= nlocal) { - num_j = atom->map(tag[j]); - sp[j][0] = sp[num_j][0]; - sp[j][1] = sp[num_j][1]; - sp[j][2] = sp[num_j][2]; - } - } -#endif - spj[0] = sp[j][0]; spj[1] = sp[j][1]; spj[2] = sp[j][2]; diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index 6da740447d..1156cc576f 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -45,7 +45,7 @@ class FixIntegrationSpin : public Fix { protected: int extra, mpi_flag; - // vel., force, and spin timesteps + // velocity, force, and spin timesteps double dtv,dtf,dts; // mag. interaction flags diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 84b2581a3a..1af32ff5cb 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -220,8 +220,6 @@ void FixLangevinSpin::add_temperature(double *fmi) double rz = sigma*(-1.0+2.0*random->uniform()); #endif -// printf("test Gaussian vals: %g \n",rx); - // adding the random field fmi[0] += rx; fmi[1] += ry; diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 0afcdfbbae..3690037225 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -33,11 +33,9 @@ class FixLangevinSpin : public Fix { void setup(int); // virtual void post_force(int); void post_force_respa(int, int, int); - // add transverse damping and temperature - void add_tdamping(double *, double *); - void add_temperature(double *); - // associated flags - int tdamp_flag, ldamp_flag, temp_flag; + void add_tdamping(double *, double *); // add transverse damping + void add_temperature(double *); // add temperature + int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags protected: double *spi, *fmi; From 49f0a7a89a0e67cf67e44eb034b1a086912ac3e0 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 28 Nov 2017 13:52:08 -0700 Subject: [PATCH 033/158] New MPI algorithm (still to be checked) --- examples/SPIN/in.co_magnetomech | 16 ++-- src/SPIN/fix_integration_spin.cpp | 124 ++++++++++++++++++++++++++---- src/SPIN/pair_spin_exchange.cpp | 6 +- 3 files changed, 120 insertions(+), 26 deletions(-) diff --git a/examples/SPIN/in.co_magnetomech b/examples/SPIN/in.co_magnetomech index ee83b31e6f..78f1e5d128 100644 --- a/examples/SPIN/in.co_magnetomech +++ b/examples/SPIN/in.co_magnetomech @@ -8,6 +8,8 @@ dimension 3 boundary p p p #boundary f f f +#newton off + #setting atom_style to spin: atom_style spin @@ -21,7 +23,7 @@ atom_modify map array ########################### lattice fcc 3.54 -region box block 0.0 8.0 0.0 8.0 0.0 8.0 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 create_box 1 box create_atoms 1 box @@ -36,21 +38,19 @@ group single_spin id 10 mass 1 58.93 #Setting spins orientation and moment -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 -set group single_spin spin/random 11 1.72 +set group all spin/random 31 1.72 +#set group all spin 1.72 0.0 0.0 1.0 +#set group single_spin spin/random 11 1.72 velocity all create 200 4928459 rot yes dist gaussian #Magneto-mechanic interactions for bulk fcc Cobalt #pair_style pair/spin/exchange 4.0 #pair_style eam/alloy -#pair_style hybrid/overlay eam/alloy pair/spin/soc 4.0 #pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 6.5 pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co #pair_style pair/spin 4.0 @@ -114,6 +114,6 @@ thermo_modify format float %20.15g dump 1 all custom 500 dump_VSRSV.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps +#run 100 run 10000 -#run 2 diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 9066f75aea..a790aa7ea6 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -109,6 +109,7 @@ FixIntegrationSpin::~FixIntegrationSpin() memory->destroy(spj); memory->destroy(fmi); memory->destroy(fmj); + } /* ---------------------------------------------------------------------- */ @@ -190,6 +191,7 @@ void FixIntegrationSpin::init() if (locklangevinspin->temp_flag == 1) temp_flag = 1; } + // perform the sectoring if mpi integration if (mpi_flag) sectoring(); @@ -200,7 +202,6 @@ void FixIntegrationSpin::init() void FixIntegrationSpin::initial_integrate(int vflag) { double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; - double cp[3],g[3]; double **x = atom->x; double **v = atom->v; @@ -226,8 +227,72 @@ void FixIntegrationSpin::initial_integrate(int vflag) } } -#define MPI_TEST +//#define SEC +#define LIST +#if defined LIST + //printf("sectors = %d \n",nsectors); + int adv_list[nsectors][nlocal]; + int k[nsectors]; + for (int j = 0; j < nsectors; j++) { + k[j] = 0; + for (int i = 0; i < nlocal; i++) { + adv_list[j][i] = 0; + } + } + int s, p; + + // update half s for all particles + if (extra == SPIN) { + if (mpi_flag == 1) { // mpi seq. update + int nseci; + for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal + comm->forward_comm(); + k[j] = 0; + for (int i = 0; i < nlocal; i++) { + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + nseci = coords2sector(xi); + if (j != nseci) continue; + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + adv_list[j][k[j]] = i; + k[j]++; + } + } + int ntest = 0; + for (int j = 0; j < nsectors; j++) { + ntest += k[j]; + } + if (ntest != nlocal) error->all(FLERR,"error, S(k[j]) != nlocal"); + + for (int j = nsectors-1; j >= 0; j--) { + comm->forward_comm(); + for (int i = k[j]-1; i >= 0; i--) { + p = adv_list[j][i]; + ComputeInteractionsSpin(p); + AdvanceSingleSpin(p,dts,sp,fm); + } + } + } else if (mpi_flag == 0) { // serial seq. update + comm->forward_comm(); // comm. positions of ghost atoms + for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + ComputeInteractionsSpin(nlocal-1); + AdvanceSingleSpin(nlocal-1,2.0*dts,sp,fm); // advance half s for 1 + for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + } else error->all(FLERR,"Illegal fix integration/spin command"); + } +#endif + + +#if defined SEC // update half s for all particles if (extra == SPIN) { if (mpi_flag == 1) { // mpi seq. update @@ -243,9 +308,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); } - #if defined MPI_TEST - MPI_Barrier(world); - #endif } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); @@ -258,9 +320,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); } - #if defined MPI_TEST - MPI_Barrier(world); - #endif } } else if (mpi_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms @@ -276,6 +335,8 @@ void FixIntegrationSpin::initial_integrate(int vflag) } } else error->all(FLERR,"Illegal fix integration/spin command"); } +#endif + // update x for all particles for (int i = 0; i < nlocal; i++) { @@ -286,6 +347,45 @@ void FixIntegrationSpin::initial_integrate(int vflag) } } + +#if defined LIST + // update half s for all particles + if (extra == SPIN) { + if (mpi_flag == 1) { // mpi seq. update + int nseci; + for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal + comm->forward_comm(); + for (int i = 0; i < k[j]; i++) { + p = adv_list[j][i]; + ComputeInteractionsSpin(p); + AdvanceSingleSpin(p,dts,sp,fm); + } + } + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal + comm->forward_comm(); + for (int i = k[j]-1; i >= 0; i--) { + p = adv_list[j][i]; + ComputeInteractionsSpin(p); + AdvanceSingleSpin(p,dts,sp,fm); + } + } + } else if (mpi_flag == 0) { // serial seq. update + comm->forward_comm(); // comm. positions of ghost atoms + for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + ComputeInteractionsSpin(nlocal-1); + AdvanceSingleSpin(nlocal-1,2.0*dts,sp,fm); // advance half s for 1 + for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts,sp,fm); + } + } else error->all(FLERR,"Illegal fix integration/spin command"); + } +#endif + +#if defined SEC // update half s for all particles if (extra == SPIN) { if (mpi_flag == 1) { // mpi seq. update @@ -301,9 +401,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); } - #if defined MPI_TEST - MPI_Barrier(world); - #endif } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); @@ -316,9 +413,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts,sp,fm); } - #if defined MPI_TEST - MPI_Barrier(world); - #endif } } else if (mpi_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms @@ -334,7 +428,7 @@ void FixIntegrationSpin::initial_integrate(int vflag) } } else error->all(FLERR,"Illegal fix integration/spin command"); } - +#endif } diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index fcef08b600..208a82ea30 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -175,9 +175,9 @@ void PairSpinExchange::compute(int eflag, int vflag) f[j][0] += fj[0]; f[j][1] += fj[1]; f[j][2] += fj[2]; - fm[j][0] += fmj[0]; - fm[j][1] += fmj[1]; - fm[j][2] += fmj[2]; + //fm[j][0] += fmj[0]; + //fm[j][1] += fmj[1]; + //fm[j][2] += fmj[2]; } if (eflag) { From f4bb33de4b8595c0777c936fb649f889f6a6e2f5 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 1 Dec 2017 14:53:19 -0700 Subject: [PATCH 034/158] Memory corrections --- examples/SPIN/in.spin.bfo | 109 +++++ examples/SPIN/in.spin.cobalt | 120 ++++++ examples/SPIN/in.spin.kagome | 126 ++++++ src/SPIN/atom_vec_spin.cpp | 4 + src/SPIN/atom_vec_spin.h | 7 +- src/SPIN/compute_spin.cpp | 13 +- src/SPIN/compute_spin.h | 9 - src/SPIN/fix_force_spin.cpp | 41 +- src/SPIN/fix_force_spin.h | 15 +- src/SPIN/fix_integration_spin.cpp | 292 +++++--------- src/SPIN/fix_integration_spin.h | 39 +- src/SPIN/fix_langevin_spin.cpp | 63 +-- src/SPIN/fix_langevin_spin.h | 19 +- src/SPIN/pair_spin.cpp | 637 ------------------------------ src/SPIN/pair_spin.h | 99 ----- src/SPIN/pair_spin_exchange.cpp | 74 ++-- src/SPIN/pair_spin_exchange.h | 21 +- src/SPIN/pair_spin_me.cpp | 57 +-- src/SPIN/pair_spin_me.h | 17 +- src/SPIN/pair_spin_soc_dmi.cpp | 50 +-- src/SPIN/pair_spin_soc_dmi.h | 17 +- src/SPIN/pair_spin_soc_landau.cpp | 93 ++--- src/SPIN/pair_spin_soc_landau.h | 19 +- src/SPIN/pair_spin_soc_neel.cpp | 77 ++-- src/SPIN/pair_spin_soc_neel.h | 19 +- src/atom.cpp | 9 +- src/atom.h | 1 + 27 files changed, 709 insertions(+), 1338 deletions(-) create mode 100644 examples/SPIN/in.spin.bfo create mode 100644 examples/SPIN/in.spin.cobalt create mode 100644 examples/SPIN/in.spin.kagome delete mode 100755 src/SPIN/pair_spin.cpp delete mode 100755 src/SPIN/pair_spin.h diff --git a/examples/SPIN/in.spin.bfo b/examples/SPIN/in.spin.bfo new file mode 100644 index 0000000000..aee3454765 --- /dev/null +++ b/examples/SPIN/in.spin.bfo @@ -0,0 +1,109 @@ +################### +#######Init######## +################### + +clear +#setting units to metal (Ang, picosecs, eV, ...): +units metal + +#setting dimension of the system (N=2 or 3): +dimension 3 + +#setting boundary conditions. (p for periodic, f for fixed, ...) +boundary p p f + +#setting atom_style to spin: +atom_style spin + +#Define sort for paramagnetic simulations (if no pair interaction) +#atom_modify sort 1000 4.0 + +#why? +atom_modify map array + +#newton off for pair spin in SEQNEI +#newton off off + +########################### +#######Create atoms######## +########################### + +#Lattice constant of sc Iron atoms of BFO +lattice sc 3.96 + +#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen +#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) +region box block 0.0 17.0 0.0 17.0 0.0 5.0 + +#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. +create_box 1 box + +#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... +#Entries: atom type, +create_atoms 1 box + +#Replicating NxNxN the entire set of atoms +#replicate 1 1 1 + + +####################### +#######Settings######## +####################### + +#Setting one or more properties of one or more atoms. +#Setting mass +mass 1 1.0 +#set group all mass 1.0 +#Setting spins orientation and moment +set group all spin/random 11 2.50 +#set group all spin 2.50 1.0 0.0 0.0 + +#Magnetic exchange interaction coefficient for bulk fcc Cobalt +pair_style pair/spin 5.7 +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +pair_coeff * * exchange 5.7 -0.01575 0.0 1.965 +#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) +#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 +#pair_coeff * * me 4.0 0.000109 1.0 1.0 1.0 +#Mex10 +pair_coeff * * me 4.0 0.00109 1.0 1.0 1.0 + +#Define a skin distance, update neigh list every +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 0.0 bin +neigh_modify every 1 check no delay 0 + +#Magnetic field fix +#Type | Intensity (T or eV) | Direction +#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 +fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0 + +#Fix Langevin spins (merging damping and temperature) +#Temp | Alpha_trans | Alpha_long | Seed +#fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 0.0 0.1 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all nve/spin mpi + +#compute real time, total magnetization, magnetic energy, and spin temperature +#Iteration | Time | Mx | My | Mz | |M| | Em | Tm +compute mag all compute/spin +fix outmag all ave/time 1 1 500 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_BFO.dat format %20.16g + +#Setting the timestep for the simulation (in ps) +timestep 0.0001 + +################## +#######run######## +################## + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 5000 dump_spin_BFO.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +run 30000 +#run 1 + diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt new file mode 100644 index 0000000000..8147aad5fc --- /dev/null +++ b/examples/SPIN/in.spin.cobalt @@ -0,0 +1,120 @@ +################### +#######Init######## +################### + +clear +units metal +dimension 3 +boundary p p p +#boundary f f f + +#newton off + +#setting atom_style to spin: +atom_style spin + +#Define sort for paramagnetic simulations (if no pair interaction) +#atom_modify sort 1000 4.0 + +atom_modify map array + +########################### +#######Create atoms######## +########################### + +lattice fcc 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box + +####################### +#######Settings######## +####################### + +#isolating 1 atom into a group +group single_spin id 10 + +#Setting one or more properties of one or more atoms. +mass 1 58.93 + +#Setting spins orientation and moment +set group all spin/random 31 1.72 +#set group all spin 1.72 0.0 0.0 1.0 +#set group single_spin spin/random 11 1.72 + +velocity all create 200 4928459 rot yes dist gaussian + +#Magneto-mechanic interactions for bulk fcc Cobalt +#pair_style pair/spin/exchange 4.0 +#pair_style eam/alloy +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 + +pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co +#pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co + +#pair_style pair/spin 4.0 +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +#pair_coeff * * exchange 4.0 -0.0446928 0.003496 1.4885 +#pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 +pair_coeff * * pair/spin/exchange exchange 4.0 -0.0446928 0.003496 1.4885 + +#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) +#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 +#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 + +#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) +#pair_coeff * * pair/spin/soc/neel neel 4.0 -0.003330282 0.864159 2.13731 + +#Define a skin distance, update neigh list every +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +#Magnetic field fix +#Type | Intensity (T or eV) | Direction +fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 + +#Fix Langevin spins (merging damping and temperature) +#Temp | Alpha_trans | Alpha_long | Seed +#fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all integration/spin mpi + +#compute real time, total magnetization, magnetic energy, and spin temperature +#Iteration | Time | Mx | My | Mz | |M| | Em | Tm + +#Setting the timestep for the simulation (in ps) +timestep 0.0001 + +################## +#######run######## +################## + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[4] +variable magnorm equal c_out_mag[5] +variable emag equal c_out_mag[6] +variable tmag equal c_out_mag[7] +variable mag_force equal f_1 + +thermo 10 +#thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal +thermo_style custom step time v_tmag v_magz v_magnorm etotal +thermo_modify format float %20.15g + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 500 dump_VSRSV.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +#run 100 +run 10000 + diff --git a/examples/SPIN/in.spin.kagome b/examples/SPIN/in.spin.kagome new file mode 100644 index 0000000000..c51c35ff73 --- /dev/null +++ b/examples/SPIN/in.spin.kagome @@ -0,0 +1,126 @@ +################### +#######Init######## +################### + +clear +#setting units to metal (Ang, picosecs, eV, ...): +units metal + +#setting dimension of the system (N=2 or 3): +dimension 3 + +#setting boundary conditions. (p for periodic, f for fixed, ...) +boundary p p p +#boundary f f f + +#setting atom_style to spin: +atom_style spin + +#Define sort for paramagnetic simulations (if no pair interaction) +#atom_modify sort 1000 4.0 + +#why? +atom_modify map array + +#newton off for pair spin in SEQNEI +#newton off off + +########################### +#######Create atoms######## +########################### + +#Lattice constant of fcc Cobalt +lattice fcc 3.54 +#lattice sc 2.50 + +#Test Kagome +#variable a equal sqrt(3.0)/8.0 +#variable b equal 3.0*sqrt(3.0)/8.0 +#variable c equal sqrt(3.0)/4.0 + +#lattice custom 2.5 a1 1.0 0.0 0.0 & +# a2 0.0 1.0 0.0 & +# a3 0.0 0.0 1.0 & +# basis 0.0 $a 0.0 & +# basis 0.25 $a 0.0 & +# basis 0.375 0.0 0.0 & +# basis 0.25 $b 0.0 & +# basis 0.5 $b 0.0 & +# basis 0.625 $c 0.0 + +#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen +#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) +region box block 0.0 5.0 0.0 5.0 0.0 5.0 + +#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. +create_box 1 box + +#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... +#Entries: atom type, +create_atoms 1 box + +#Replicating NxNxN the entire set of atoms +#replicate 1 1 1 + + +####################### +#######Settings######## +####################### + +#Setting one or more properties of one or more atoms. +#Setting mass +mass 1 1.0 +#set group all mass 1.0 +#Setting spins orientation and moment +#set group all spin/random 11 1.72 +set group all spin 1.72 1.0 0.0 0.0 + +#Magnetic exchange interaction coefficient for bulk fcc Cobalt +pair_style pair/spin 4.0 +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) +#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 +#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 + +#Define a skin distance, update neigh list every +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 0.0 bin +neigh_modify every 1 check no delay 0 + +#Magnetic field fix +#Type | Intensity (T or eV) | Direction +fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 + +#Fix Langevin spins (merging damping and temperature) +#Temp | Alpha_trans | Alpha_long | Seed +#fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 1.0 0.1 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all nve/spin mpi + +#compute real time, total magnetization, magnetic energy, and spin temperature +#Iteration | Time | Mx | My | Mz | |M| | Em | Tm +compute mag all compute/spin +fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g + +#Setting the timestep for the simulation (in ps) +timestep 0.0001 + +################## +#######run######## +################## + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +run 2000 +#run 1 + diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 214d7752b6..8edf8211ca 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -74,11 +74,15 @@ void AtomVecSpin::grow(int n) type = memory->grow(atom->type,nmax,"atom:type"); mask = memory->grow(atom->mask,nmax,"atom:mask"); image = memory->grow(atom->image,nmax,"atom:image"); + // allocating mech. quantities + x = memory->grow(atom->x,nmax,3,"atom:x"); v = memory->grow(atom->v,nmax,3,"atom:v"); f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f"); + // allocating mag. quantities + mumag = memory->grow(atom->mumag,nmax,"atom:mumag"); sp = memory->grow(atom->sp,nmax,4,"atom:sp"); fm = memory->grow(atom->fm,nmax*comm->nthreads,3,"atom:fm"); diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index aedc3efb3e..c0f245ba27 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -58,7 +58,8 @@ class AtomVecSpin : public AtomVec { int write_data_hybrid(FILE *, double *); bigint memory_usage(); - // clear mag. and mech. forces + // clear magnetic and mechanic forces + void force_clear(int, size_t); @@ -66,8 +67,8 @@ class AtomVecSpin : public AtomVec { tagint *tag; int *type,*mask; imageint *image; - double **x,**v,**f; // lattice quantities - double *mumag,**sp, **fm; // spin quantities + double **x,**v,**f; // lattice quantities + double *mumag,**sp,**fm; // spin quantities }; diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index ce60cf373f..a7069fa808 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -36,7 +36,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : - Compute(lmp, narg, arg), mag(NULL) + Compute(lmp, narg, arg) { if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); @@ -54,7 +54,6 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : ComputeSpin::~ComputeSpin() { - memory->destroy(mag); } /* ---------------------------------------------------------------------- */ @@ -70,6 +69,12 @@ void ComputeSpin::init() void ComputeSpin::compute_vector() { int i, index; + int countsp, countsptot; + double mag[3], magtot[3]; + double magenergy, magenergytot; + double tempnum, tempnumtot; + double tempdenom, tempdenomtot; + double spintemperature; invoked_vector = update->ntimestep; @@ -94,6 +99,7 @@ void ComputeSpin::compute_vector() // compute total magnetization and magnetic energy // compute spin temperature (Nurdin et al., Phys. Rev. E 61, 2000) + for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (atom->mumag_flag && atom->sp_flag) { @@ -144,9 +150,6 @@ void ComputeSpin::compute_vector() void ComputeSpin::allocate() { - memory->destroy(mag); - memory->create(mag,4,"compute/spin:mag"); - memory->create(magtot,5,"compute/spin:mag"); memory->create(vector,7,"compute/spin:vector"); } diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index a20b956b01..59f0ce2876 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -32,16 +32,7 @@ class ComputeSpin : public Compute { void compute_vector(); private: - double *mag; - double *magtot; - double magenergy; - double magenergytot; - double tempnum,tempnumtot; - double tempdenom,tempdenomtot; - double spintemperature; double kb,hbar; - int countsp; - int countsptot; int usecenter; void allocate(); diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index b0e38989c9..921a9964bb 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -48,7 +48,7 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a if (narg < 7) error->all(FLERR,"Illegal force/spin command"); // 7 arguments for a force/spin fix command: - //(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) + // fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) // magnetic interactions coded for cartesian coordinates @@ -103,8 +103,6 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a FixForceSpin::~FixForceSpin() { - memory->destroy(spi); - memory->destroy(fmi); delete [] magstr; } @@ -124,19 +122,18 @@ int FixForceSpin::setmask() void FixForceSpin::init() { - const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) - const double mub = 5.78901e-5; // in eV/T - const double gyro = mub/hbar; // in rad.THz/T + const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + const double mub = 5.78901e-5; // in eV/T + const double gyro = mub/hbar; // in rad.THz/T - H_field *= gyro; // in rad.THz - Ka /= hbar; // in rad.THz + H_field *= gyro; // in rad.THz + Ka /= hbar; // in rad.THz if (strstr(update->integrate_style,"respa")) { ilevel_respa = ((Respa *) update->integrate)->nlevels-1; if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa); } - // check variables if (magstr) { magvar = input->variable->find(magstr); if (magvar < 0) @@ -149,11 +146,9 @@ void FixForceSpin::init() if (magfieldstyle != CONSTANT) varflag = EQUAL; // set magnetic field components + if (varflag == CONSTANT) set_magneticforce(); - memory->create(spi,3,"forcespin:spi"); - memory->create(fmi,3,"forcespin:fmi"); - } /* ---------------------------------------------------------------------- */ @@ -174,15 +169,17 @@ void FixForceSpin::setup(int vflag) void FixForceSpin::post_force(int vflag) { // update gravity due to variables + if (varflag != CONSTANT) { modify->clearstep_compute(); modify->addstep_compute(update->ntimestep + 1); - set_magneticforce(); // update mag. field if time-dep. + set_magneticforce(); // update mag. field if time-dep. } double **sp = atom->sp; double *mumag = atom->mumag; - double **fm = atom->fm; + double **fm = atom->fm; + double spi[3], fmi[3]; const int nlocal = atom->nlocal; double scalar; @@ -214,17 +211,18 @@ void FixForceSpin::post_force(int vflag) /* ---------------------------------------------------------------------- */ -void FixForceSpin::compute_zeeman(int i, double *fmi) + +void FixForceSpin::compute_zeeman(int i, double fmi[3]) { double *mumag = atom->mumag; - fmi[0] += mumag[i]*hx; - fmi[1] += mumag[i]*hy; - fmi[2] += mumag[i]*hz; + fmi[0] -= mumag[i]*hx; + fmi[1] -= mumag[i]*hy; + fmi[2] -= mumag[i]*hz; } /* ---------------------------------------------------------------------- */ -void FixForceSpin::compute_anisotropy(int i, double * spi, double *fmi) +void FixForceSpin::compute_anisotropy(int i, double spi[3], double fmi[3]) { double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; fmi[0] += scalar*Kax; @@ -240,6 +238,7 @@ void FixForceSpin::post_force_respa(int vflag, int ilevel, int iloop) } /* ---------------------------------------------------------------------- */ + void FixForceSpin::set_magneticforce() { if (style == ZEEMAN) { @@ -260,8 +259,10 @@ void FixForceSpin::set_magneticforce() double FixForceSpin::compute_scalar() { - double emag_all=0.0; + double emag_all = 0.0; + // only sum across procs one time + if (eflag == 0) { MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world); eflag = 1; diff --git a/src/SPIN/fix_force_spin.h b/src/SPIN/fix_force_spin.h index 7da3ece415..1f2b36d8e7 100644 --- a/src/SPIN/fix_force_spin.h +++ b/src/SPIN/fix_force_spin.h @@ -38,11 +38,11 @@ class FixForceSpin : public Fix { double compute_scalar(); int zeeman_flag, aniso_flag; - void compute_zeeman(int, double *); - void compute_anisotropy(int, double *, double *); + void compute_zeeman(int, double fmi[3]); + void compute_anisotropy(int, double spi[3], double fmi[3]); protected: - int style; // style of the magnetic force + int style; // style of the magnetic force double degree2rad; double hbar; @@ -57,18 +57,17 @@ class FixForceSpin : public Fix { char *magstr; // zeeman field intensity and direction + double H_field; double nhx, nhy, nhz; - double hx, hy, hz; // temp. force variables + double hx, hy, hz; // temp. force variables // magnetic anisotropy intensity and direction + double Ka; double nax, nay, naz; - double Kax, Kay, Kaz; // temp. force variables + double Kax, Kay, Kaz; // temp. force variables - // temp. spin variables - double *spi, *fmi; - void set_magneticforce(); }; diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index a790aa7ea6..4e7bc961c4 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -55,7 +55,10 @@ enum{NONE,SPIN}; /* ---------------------------------------------------------------------- */ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg) + Fix(lmp, narg, arg), + rsec(NULL), k(NULL), adv_list(NULL), + lockpairspinexchange(NULL), lockpairspinsocneel(NULL), lockforcespin(NULL), + locklangevinspin(NULL) { if (narg != 4) error->all(FLERR,"Illegal fix integration/spin command"); @@ -78,37 +81,23 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : // error checks if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); + magpair_flag = 0; - soc_flag = 0; - exch_flag = 0; + exch_flag = soc_flag = 0; magforce_flag = 0; zeeman_flag = aniso_flag = 0; maglangevin_flag = 0; tdamp_flag = temp_flag = 0; - lockpairspin = NULL; - lockpairspinexchange = NULL; - lockpairspinsocneel = NULL; - lockforcespin = NULL; - locklangevinspin = NULL; } /* ---------------------------------------------------------------------- */ FixIntegrationSpin::~FixIntegrationSpin() { - //delete lockpairspin; - //delete lockforcespin; - memory->destroy(xi); - - memory->destroy(sec); + memory->destroy(k); + memory->destroy(adv_list); + memory->destroy(rsec); - memory->destroy(seci); - - memory->destroy(rij); - memory->destroy(spi); - memory->destroy(spj); - memory->destroy(fmi); - memory->destroy(fmj); } @@ -127,21 +116,12 @@ int FixIntegrationSpin::setmask() void FixIntegrationSpin::init() { // set timesteps + dtv = update->dt; dtf = 0.5 * update->dt * force->ftm2v; dts = 0.25 * update->dt; - memory->create(xi,3,"integrations:xi"); - memory->create(sec,3,"integrations:sec"); - memory->create(rsec,3,"integrations:rsec"); - memory->create(seci,3,"integrations:seci"); - - memory->create(rij,3,"integrations:xi"); - memory->create(spi,3,"integrations:spi"); - memory->create(spj,3,"integrations:spj"); - memory->create(fmi,3,"integrations:fmi"); - memory->create(fmj,3,"integrations:fmj"); - + // set necessary pointers to interaction classes if (strstr(force->pair_style,"pair/spin/exchange")) { exch_flag = 1; @@ -190,11 +170,19 @@ void FixIntegrationSpin::init() if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1; if (locklangevinspin->temp_flag == 1) temp_flag = 1; } + - + memory->create(rsec,3,"integration/spin:rsec"); + // perform the sectoring if mpi integration + if (mpi_flag) sectoring(); + // grow tables for k and adv_list + + k = memory->grow(k,nsectors,"integration/spin:k"); + adv_list = memory->grow(adv_list,nsectors,atom->nmax,"integration/spin:adv_list"); + } /* ---------------------------------------------------------------------- */ @@ -202,6 +190,8 @@ void FixIntegrationSpin::init() void FixIntegrationSpin::initial_integrate(int vflag) { double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; + double xi[3]; + double spi[3], fmi[3]; double **x = atom->x; double **v = atom->v; @@ -215,8 +205,8 @@ void FixIntegrationSpin::initial_integrate(int vflag) int *type = atom->type; int *mask = atom->mask; - // advance spin-lattice system, vsrsv - // update half v for all particles + // update half v for all atoms + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (rmass) dtfm = dtf / rmass[i]; @@ -227,26 +217,24 @@ void FixIntegrationSpin::initial_integrate(int vflag) } } -//#define SEC -#define LIST + // grow/shrink adv_list table to nlocal + // init. tables for mpi-sector storage -#if defined LIST - //printf("sectors = %d \n",nsectors); - int adv_list[nsectors][nlocal]; - int k[nsectors]; + int p; + adv_list = memory->grow(adv_list,nsectors,nlocal,"integration/spin:adv_list"); for (int j = 0; j < nsectors; j++) { k[j] = 0; for (int i = 0; i < nlocal; i++) { adv_list[j][i] = 0; } } - int s, p; - // update half s for all particles + // update half s for all atoms + if (extra == SPIN) { - if (mpi_flag == 1) { // mpi seq. update + if (mpi_flag) { // mpi seq. update int nseci; - for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal + for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal comm->forward_comm(); k[j] = 0; for (int i = 0; i < nlocal; i++) { @@ -256,89 +244,37 @@ void FixIntegrationSpin::initial_integrate(int vflag) nseci = coords2sector(xi); if (j != nseci) continue; ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); + AdvanceSingleSpin(i,dts); adv_list[j][k[j]] = i; k[j]++; } } - int ntest = 0; - for (int j = 0; j < nsectors; j++) { - ntest += k[j]; - } - if (ntest != nlocal) error->all(FLERR,"error, S(k[j]) != nlocal"); - - for (int j = nsectors-1; j >= 0; j--) { + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); for (int i = k[j]-1; i >= 0; i--) { p = adv_list[j][i]; ComputeInteractionsSpin(p); - AdvanceSingleSpin(p,dts,sp,fm); + AdvanceSingleSpin(p,dts); } } - } else if (mpi_flag == 0) { // serial seq. update - comm->forward_comm(); // comm. positions of ghost atoms - for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal + } else if (mpi_flag == 0) { // serial seq. update + comm->forward_comm(); // comm. positions of ghost atoms + for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); + AdvanceSingleSpin(i,dts); } ComputeInteractionsSpin(nlocal-1); - AdvanceSingleSpin(nlocal-1,2.0*dts,sp,fm); // advance half s for 1 - for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal + AdvanceSingleSpin(nlocal-1,2.0*dts); // advance half s for 1 + for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); + AdvanceSingleSpin(i,dts); } } else error->all(FLERR,"Illegal fix integration/spin command"); } -#endif - - -#if defined SEC - // update half s for all particles - if (extra == SPIN) { - if (mpi_flag == 1) { // mpi seq. update - int nseci; - for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal - comm->forward_comm(); - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } - for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal - comm->forward_comm(); - for (int i = nlocal-1; i >= 0; i--) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } - } else if (mpi_flag == 0) { // serial seq. update - comm->forward_comm(); // comm. positions of ghost atoms - for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - ComputeInteractionsSpin(nlocal-1); - AdvanceSingleSpin(nlocal-1,2.0*dts,sp,fm); // advance half s for 1 - for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } else error->all(FLERR,"Illegal fix integration/spin command"); - } -#endif // update x for all particles + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { x[i][0] += dtv * v[i][0]; @@ -348,87 +284,42 @@ void FixIntegrationSpin::initial_integrate(int vflag) } -#if defined LIST - // update half s for all particles + // update half s for all particles + if (extra == SPIN) { - if (mpi_flag == 1) { // mpi seq. update + if (mpi_flag) { // mpi seq. update int nseci; - for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal + for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal comm->forward_comm(); for (int i = 0; i < k[j]; i++) { p = adv_list[j][i]; ComputeInteractionsSpin(p); - AdvanceSingleSpin(p,dts,sp,fm); + AdvanceSingleSpin(p,dts); } } - for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); for (int i = k[j]-1; i >= 0; i--) { p = adv_list[j][i]; ComputeInteractionsSpin(p); - AdvanceSingleSpin(p,dts,sp,fm); + AdvanceSingleSpin(p,dts); } } - } else if (mpi_flag == 0) { // serial seq. update - comm->forward_comm(); // comm. positions of ghost atoms - for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal + } else if (mpi_flag == 0) { // serial seq. update + comm->forward_comm(); // comm. positions of ghost atoms + for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); + AdvanceSingleSpin(i,dts); } ComputeInteractionsSpin(nlocal-1); - AdvanceSingleSpin(nlocal-1,2.0*dts,sp,fm); // advance half s for 1 - for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal + AdvanceSingleSpin(nlocal-1,2.0*dts); // advance half s for 1 + for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); + AdvanceSingleSpin(i,dts); } } else error->all(FLERR,"Illegal fix integration/spin command"); } -#endif -#if defined SEC - // update half s for all particles - if (extra == SPIN) { - if (mpi_flag == 1) { // mpi seq. update - int nseci; - for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal - comm->forward_comm(); - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } - for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal - comm->forward_comm(); - for (int i = nlocal-1; i >= 0; i--) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } - } else if (mpi_flag == 0) { // serial seq. update - comm->forward_comm(); // comm. positions of ghost atoms - for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - ComputeInteractionsSpin(nlocal-1); - AdvanceSingleSpin(nlocal-1,2.0*dts,sp,fm); // advance half s for 1 - for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts,sp,fm); - } - } else error->all(FLERR,"Illegal fix integration/spin command"); - } -#endif } @@ -436,8 +327,10 @@ void FixIntegrationSpin::initial_integrate(int vflag) void FixIntegrationSpin::ComputeInteractionsSpin(int ii) { const int nlocal = atom->nlocal; + double xi[3], rij[3]; + double spi[3], spj[3]; + double fmi[3], fmj[3]; - // force compute quantities int i,j,jj,inum,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; double **x = atom->x; @@ -455,7 +348,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) } double rsq, rd; - double delx, dely, delz; double temp_cut, cut_2, inorm; temp_cut = cut_2 = inorm = 0.0; @@ -464,6 +356,7 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) int pair_compute_flag = 1; // force computation for spin i + i = ilist[ii]; spi[0] = sp[i][0]; @@ -478,7 +371,8 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) jlist = firstneigh[i]; jnum = numneigh[i]; - // pair interaction + // loop on neighbors for pair interactions + for (int jj = 0; jj < jnum; jj++) { j = jlist[jj]; @@ -490,19 +384,19 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) spj[1] = sp[j][1]; spj[2] = sp[j][2]; - delx = x[j][0] - xi[0]; - dely = x[j][1] - xi[1]; - delz = x[j][2] - xi[2]; - rsq = delx*delx + dely*dely + delz*delz; - inorm = 1.0/sqrt(rsq); - rij[0] = delx*inorm; - rij[1] = dely*inorm; - rij[2] = delz*inorm; + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + inorm = 1.0/sqrt(rsq); + rij[0] *= inorm; + rij[1] *= inorm; + rij[2] *= inorm; temp_cut = 0.0; - if (exch_flag) { // exchange + if (exch_flag) { // exchange temp_cut = lockpairspinexchange->cut_spin_exchange[itype][jtype]; cut_2 = temp_cut*temp_cut; if (rsq <= cut_2) { @@ -510,38 +404,36 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) } } - if (soc_flag) { // soc + if (soc_flag) { // soc temp_cut = lockpairspinsocneel->cut_soc_neel[itype][jtype]; cut_2 = temp_cut*temp_cut; if (rsq <= cut_2) { - lockpairspinsocneel->compute_soc_neel(i,j,rsq,rij,fmi,fmj,spi,spj); + //lockpairspinsocneel->compute_soc_neel(i,j,rsq,rij,fmi,fmj,spi,spj); } } } - if (magforce_flag) { // mag. forces - if (zeeman_flag) { // zeeman + if (magforce_flag) { // mag. forces + if (zeeman_flag) { // zeeman lockforcespin->compute_zeeman(i,fmi); } - if (aniso_flag) { // aniso - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; + if (aniso_flag) { // aniso lockforcespin->compute_anisotropy(i,spi,fmi); } } - if (maglangevin_flag) { // mag. langevin - if (tdamp_flag) { // trans. damping + if (maglangevin_flag) { // mag. langevin + if (tdamp_flag) { // transverse damping locklangevinspin->add_tdamping(spi,fmi); } - if (temp_flag) { // temp. + if (temp_flag) { // spin temperature locklangevinspin->add_temperature(fmi); } } - // replace the mag. force i by its new value + // replace the magnethic force i by its new value + fm[i][0] = fmi[0]; fm[i][1] = fmi[1]; fm[i][2] = fmi[2]; @@ -551,6 +443,7 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) /* ---------------------------------------------------------------------- */ void FixIntegrationSpin::sectoring() { + int sec[3]; double sublo[3],subhi[3]; double* sublotmp = domain->sublo; double* subhitmp = domain->subhi; @@ -591,18 +484,20 @@ void FixIntegrationSpin::sectoring() } /* ---------------------------------------------------------------------- */ -int FixIntegrationSpin::coords2sector(double *xi) + +int FixIntegrationSpin::coords2sector(double x[3]) { int nseci; + int seci[3]; double sublo[3]; double* sublotmp = domain->sublo; for (int dim = 0 ; dim<3 ; dim++) { sublo[dim]=sublotmp[dim]; } - double rix = (xi[0] - sublo[0])/rsec[0]; - double riy = (xi[1] - sublo[1])/rsec[1]; - double riz = (xi[2] - sublo[2])/rsec[2]; + double rix = (x[0] - sublo[0])/rsec[0]; + double riy = (x[1] - sublo[1])/rsec[1]; + double riz = (x[2] - sublo[2])/rsec[2]; seci[0] = static_cast(rix); seci[1] = static_cast(riy); @@ -616,10 +511,12 @@ int FixIntegrationSpin::coords2sector(double *xi) /* ---------------------------------------------------------------------- */ -void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl, double **sp, double **fm) +void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl) { int j=0; int *sametag = atom->sametag; + double **sp = atom->sp; + double **fm = atom->fm; double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy,dts2; double cp[3],g[3]; @@ -651,13 +548,15 @@ void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl, double **sp, doubl sp[i][2] = g[2]; // renormalization (may not be necessary) + msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; scale = 1.0/sqrt(msq); sp[i][0] *= scale; sp[i][1] *= scale; sp[i][2] *= scale; - // comm. sp[i] to atoms with same tag (serial algo) + // comm. sp[i] to atoms with same tag (for serial algo) + if (mpi_flag == 0) { if (sametag[i] >= 0) { j = sametag[i]; @@ -692,6 +591,7 @@ void FixIntegrationSpin::final_integrate() int *mask = atom->mask; // update half v for all particles + for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (rmass) dtfm = dtf / rmass[i]; diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index 1156cc576f..dfeef599a3 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -34,46 +34,35 @@ class FixIntegrationSpin : public Fix { virtual void initial_integrate(int); virtual void final_integrate(); - // compute and advance single spin - void ComputeInteractionsSpin(int); - void AdvanceSingleSpin(int, double, double **, double **); + void ComputeInteractionsSpin(int); // compute and advance single spin functions + void AdvanceSingleSpin(int, double); - // sectoring operations - void sectoring(); - int coords2sector(double *); + void sectoring(); // sectoring operation functions + int coords2sector(double x[3]); protected: int extra, mpi_flag; - // velocity, force, and spin timesteps - double dtv,dtf,dts; + double dtv,dtf,dts; // velocity, force, and spin timesteps - // mag. interaction flags - int magpair_flag; - int soc_flag; - int exch_flag; - int magforce_flag; + int magpair_flag; // magnetic pair flags + int soc_flag, exch_flag; + int magforce_flag; // magnetic force flags int zeeman_flag, aniso_flag; - int maglangevin_flag; + int maglangevin_flag; // magnetic langevin flags int tdamp_flag, temp_flag; - // pointers to interaction classes - class PairHybrid *lockhybrid; - class PairSpin *lockpairspin; + // pointers to magnetic interaction classes + + class PairHybrid *lockhybrid; class PairSpinExchange *lockpairspinexchange; class PairSpinSocNeel *lockpairspinsocneel; class FixForceSpin *lockforcespin; class FixLangevinSpin *locklangevinspin; - // temporary variables - double *xi, *rij; - double *spi, *spj; - double *fmi, *fmj; - - // sectoring variables - int nsectors; - int *sec, *seci; + int nsectors; // sectoring variables double *rsec; + int *k, **adv_list; }; diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 1af32ff5cb..b017e20ae3 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -89,7 +89,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : } // initialize Marsaglia RNG with processor-unique seed - //random = new RanMars(lmp,seed + comm->me); + random = new RanPark(lmp,seed + comm->me); } @@ -135,8 +135,8 @@ void FixLangevinSpin::init() gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); dts = update->dt; - double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) - double kb = force->boltz; // eV/K + double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + double kb = force->boltz; // eV/K D = (MY_2PI*alpha_t*gil_factor*kb*temp); D /= (hbar*dts); sigma = sqrt(2.0*D); @@ -156,76 +156,37 @@ void FixLangevinSpin::setup(int vflag) } /* ---------------------------------------------------------------------- */ -/* -void FixLangevinSpin::post_force(int vflag) -{ - double **sp = atom->sp; - double **fm = atom->fm; - int *mask = atom->mask; - const int nlocal = atom->nlocal; - - // add the damping to the effective field of each spin - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - fmi[0] = fm[i][0]; - fmi[1] = fm[i][1]; - fmi[2] = fm[i][2]; - if (tdamp_flag) { - add_tdamping(spi,fmi); - } - - if (temp_flag) { - add_temperature(fmi); - } - - fm[i][0] = fmi[0]; - fm[i][1] = fmi[1]; - fm[i][2] = fmi[2]; - } - } - -} -*/ - -/* ---------------------------------------------------------------------- */ -void FixLangevinSpin::add_tdamping(double *spi, double *fmi) +void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3]) { double cpx = fmi[1]*spi[2] - fmi[2]*spi[1]; double cpy = fmi[2]*spi[0] - fmi[0]*spi[2]; double cpz = fmi[0]*spi[1] - fmi[1]*spi[0]; - // taking away the transverse damping + // adding the transverse damping + fmi[0] -= alpha_t*cpx; fmi[1] -= alpha_t*cpy; fmi[2] -= alpha_t*cpz; } /* ---------------------------------------------------------------------- */ -void FixLangevinSpin::add_temperature(double *fmi) + +void FixLangevinSpin::add_temperature(double fmi[3]) { -//#define GAUSSIAN_R -#if defined GAUSSIAN_R - // drawing gaussian random dist - double rx = sigma*random->gaussian(); - double ry = sigma*random->gaussian(); - double rz = sigma*random->gaussian(); -#else + double rx = sigma*(-1.0+2.0*random->uniform()); double ry = sigma*(-1.0+2.0*random->uniform()); double rz = sigma*(-1.0+2.0*random->uniform()); -#endif // adding the random field + fmi[0] += rx; fmi[1] += ry; fmi[2] += rz; - // adding Gilbert's prefactor + // adding gilbert's prefactor + fmi[0] *= gil_factor; fmi[1] *= gil_factor; fmi[2] *= gil_factor; diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 3690037225..d95f5c08c7 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -33,25 +33,22 @@ class FixLangevinSpin : public Fix { void setup(int); // virtual void post_force(int); void post_force_respa(int, int, int); - void add_tdamping(double *, double *); // add transverse damping - void add_temperature(double *); // add temperature - int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags + void add_tdamping(double spi[3], double fmi[3]); // add transverse damping + void add_temperature(double fmi[3]); // add temperature + int tdamp_flag, ldamp_flag, temp_flag; // damping and temperature flags protected: double *spi, *fmi; - double alpha_t; // mag. transverse damping coeff. - double alpha_l; // mag. longitudinal damping coeff. - double dts; // timestep - double temp; // spin bath temperature - double D,sigma; // bath intensity var. - - double gil_factor; // Gilbert's prefactor + double alpha_t, alpha_l; // transverse and longitudunal damping coeff. + double dts; // magnetic timestep + double temp; // spin bath temperature + double D,sigma; // bath intensity var. + double gil_factor; // gilbert's prefactor char *id_temp; class Compute *temperature; int nlevels_respa; - //class RanMars *random; class RanPark *random; int seed; diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp deleted file mode 100755 index e4e8e2e15a..0000000000 --- a/src/SPIN/pair_spin.cpp +++ /dev/null @@ -1,637 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) -------------------------------------------------------------------------- */ - -#include -#include -#include - -#include "atom.h" -#include "comm.h" -#include "error.h" -#include "force.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "math_const.h" -#include "memory.h" -#include "pair_spin.h" -#include "update.h" - -using namespace LAMMPS_NS; -using namespace MathConst; - -/* ---------------------------------------------------------------------- */ - -PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) -{ - hbar = force->hplanck/MY_2PI; - - newton_pair_spin = 0; // no newton pair for now - single_enable = 0; - exch_flag = 0; - dmi_flag = 0; - me_flag = 0; - - no_virial_fdotr_compute = 1; -} - -/* ---------------------------------------------------------------------- */ - -PairSpin::~PairSpin() -{ - if (allocated) { - memory->destroy(setflag); - - memory->destroy(cut_spin_exchange); - memory->destroy(J1_mag); - memory->destroy(J1_mech); - memory->destroy(J2); - memory->destroy(J3); - - memory->destroy(cut_spin_dmi); - memory->destroy(DM); - memory->destroy(v_dmx); - memory->destroy(v_dmy); - memory->destroy(v_dmz); - - memory->destroy(cut_spin_me); - memory->destroy(ME); - memory->destroy(v_mex); - memory->destroy(v_mey); - memory->destroy(v_mez); - - memory->destroy(spi); - memory->destroy(spj); - memory->destroy(fi); - memory->destroy(fj); - memory->destroy(fmi); - memory->destroy(fmj); - memory->destroy(del); - - memory->destroy(cutsq); - } -} - -/* ---------------------------------------------------------------------- */ - -void PairSpin::compute(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itype,jtype; - double evdwl,ecoul; - double xtmp,ytmp,ztmp; - double fix,fiy,fiz,fjx,fjy,fjz; - double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; - double cut_ex_2,cut_dmi_2,cut_me_2,cut_spin_pair_global2; - double rsq,rd; - int *ilist,*jlist,*numneigh,**firstneigh; - - evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; - cut_spin_pair_global2 = cut_spin_pair_global*cut_spin_pair_global; - - double **x = atom->x; - double **f = atom->f; - double **fm = atom->fm; - double *mumag = atom->mumag; - double **sp = atom->sp; - int *type = atom->type; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // pair spin computations - // loop over neighbors of my atoms - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - // loop on neighbors - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - fi[0] = fi[1] = fi[2] = 0.0; - fj[0] = fj[1] = fj[2] = 0.0; - fmi[0] = fmi[1] = fmi[2] = 0.0; - fmj[0] = fmj[1] = fmj[2] = 0.0; - del[0] = del[1] = del[2] = 0.0; - - del[0] = x[j][0] - xtmp; - del[1] = x[j][1] - ytmp; - del[2] = x[j][2] - ztmp; - - // square of inter-atomic distance - rsq = del[0]*del[0] + del[1]*del[1] + del[2]*del[2]; - - itype = type[i]; - jtype = type[j]; - - // exchange interaction - if (exch_flag) { - cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; - if (rsq <= cut_ex_2) { - compute_exchange(i,j,rsq,fmi,fmj,spi,spj); - compute_exchange_mech(i,j,rsq,del,fi,fj,spi,spj); - } - } - // dm interaction - if (dmi_flag){ - cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; - if (rsq <= cut_dmi_2){ - compute_dmi(i,j,fmi,fmj,spi,spj); - } - } - // me interaction - if (me_flag){ - cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; - if (rsq <= cut_me_2){ - compute_me(i,j,fmi,fmj,spi,spj); - } - } - - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - - /* if (newton_pair || j < nlocal) {*/ - if (newton_pair_spin) { - f[j][0] += fj[0]; - f[j][1] += fj[1]; - f[j][2] += fj[2]; - fm[j][0] += fmj[0]; - fm[j][1] += fmj[1]; - fm[j][2] += fmj[2]; - } - - if (eflag) { - if (rsq <= cut_spin_pair_global2) { - evdwl -= mumag[i]*spi[0]*fmi[0]; - evdwl -= mumag[i]*spi[1]*fmi[1]; - evdwl -= mumag[i]*spi[2]*fmi[2]; - } - } - - evdwl *= hbar; - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],del[0],del[1],del[2]); - } - } - - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- */ -void PairSpin::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj, double *spi, double *spj) -{ - int *type = atom->type; - int itype, jtype; - double Jex, ra; - itype = type[i]; - jtype = type[j]; - - ra = rsq/J3[itype][jtype]/J3[itype][jtype]; - Jex = 4.0*J1_mag[itype][jtype]*ra; - Jex *= (1.0-J2[itype][jtype]*ra); - Jex *= exp(-ra); - - fmi[0] += Jex*spj[0]; - fmi[1] += Jex*spj[1]; - fmi[2] += Jex*spj[2]; - - fmj[0] += Jex*spi[0]; - fmj[1] += Jex*spi[1]; - fmj[2] += Jex*spi[2]; - -} - -/* ---------------------------------------------------------------------- */ -void PairSpin::compute_exchange_mech(int i, int j, double rsq, double *del, double *fi, double *fj, double *spi, double *spj) -{ - int *type = atom->type; - int itype, jtype; - double Jex, Jex_mech, ra, rr; - itype = type[i]; - jtype = type[j]; - Jex = J1_mech[itype][jtype]; - - ra = rsq/J3[itype][jtype]/J3[itype][jtype]; - rr = sqrt(rsq)/J3[itype][jtype]/J3[itype][jtype]; - - Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); - Jex_mech *= 8.0*Jex*rr*exp(-ra); - Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - - fi[0] += Jex_mech*del[0]; - fi[1] += Jex_mech*del[1]; - fi[2] += Jex_mech*del[2]; - - fj[0] -= Jex_mech*del[0]; - fj[1] -= Jex_mech*del[1]; - fj[2] -= Jex_mech*del[2]; - -} - -/* ---------------------------------------------------------------------- */ -void PairSpin::compute_dmi(int i, int j, double *fmi, double *fmj, double *spi, double *spj) -{ - int *type = atom->type; - int itype, jtype; - double dmix,dmiy,dmiz; - itype = type[i]; - jtype = type[j]; - - dmix = DM[itype][jtype]*v_dmx[itype][jtype]; - dmiy = DM[itype][jtype]*v_dmy[itype][jtype]; - dmiz = DM[itype][jtype]*v_dmz[itype][jtype]; - - fmi[0] += spj[1]*dmiz-spj[2]*dmiy; - fmi[1] += spj[2]*dmix-spj[0]*dmiz; - fmi[2] += spj[0]*dmiy-spj[1]*dmix; - - fmj[0] -= spi[1]*dmiz-spi[2]*dmiy; - fmj[1] -= spi[2]*dmix-spi[0]*dmiz; - fmj[2] -= spi[0]*dmiy-spi[1]*dmix; -} - -/* ---------------------------------------------------------------------- */ -void PairSpin::compute_me(int i, int j, double *fmi, double *fmj, double *spi, double *spj) -{ - int *type = atom->type; - int itype, jtype; - itype = type[i]; - jtype = type[j]; - double **sp = atom->sp; - double **x = atom->x; - double meix,meiy,meiz; - double rx, ry, rz, inorm; - - rx = x[j][0] - x[i][0]; - ry = x[j][1] - x[i][1]; - rz = x[j][2] - x[i][2]; - inorm = 1.0/sqrt(rx*rx+ry*ry+rz*rz); - rx *= inorm; - ry *= inorm; - rz *= inorm; - - meix = v_mey[itype][jtype]*rz - v_mez[itype][jtype]*ry; - meiy = v_mez[itype][jtype]*rx - v_mex[itype][jtype]*rz; - meiz = v_mex[itype][jtype]*ry - v_mey[itype][jtype]*rx; - - meix *= ME[itype][jtype]; - meiy *= ME[itype][jtype]; - meiz *= ME[itype][jtype]; - - fmi[0] += spj[1]*meiz - spj[2]*meiy; - fmi[1] += spj[2]*meix - spj[0]*meiz; - fmi[2] += spj[0]*meiy - spj[1]*meix; - - fmj[0] -= spi[1]*meiz - spi[2]*meiy; - fmj[1] -= spi[2]*meix - spi[0]*meiz; - fmj[2] -= spi[0]*meiy - spi[1]*meix; - -} - -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairSpin::allocate() -{ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - - memory->create(cut_spin_exchange,n+1,n+1,"pair:cut_spin_exchange"); - memory->create(J1_mag,n+1,n+1,"pair:J1_mag"); - memory->create(J1_mech,n+1,n+1,"pair:J1_mech"); - memory->create(J2,n+1,n+1,"pair:J2"); - memory->create(J3,n+1,n+1,"pair:J3"); - - memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi"); - memory->create(DM,n+1,n+1,"pair:DM"); - memory->create(v_dmx,n+1,n+1,"pair:DM_vector_x"); - memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y"); - memory->create(v_dmz,n+1,n+1,"pair:DM_vector_z"); - - memory->create(cut_spin_me,n+1,n+1,"pair:cut_spin_me"); - memory->create(ME,n+1,n+1,"pair:ME"); - memory->create(v_mex,n+1,n+1,"pair:ME_vector_x"); - memory->create(v_mey,n+1,n+1,"pair:ME_vector_y"); - memory->create(v_mez,n+1,n+1,"pair:ME_vector_z"); - - memory->create(spi,3,"pair:spi"); - memory->create(spj,3,"pair:spj"); - memory->create(fi,3,"pair:fi"); - memory->create(fj,3,"pair:fj"); - memory->create(fmi,3,"pair:fmi"); - memory->create(fmj,3,"pair:fmj"); - memory->create(del,3,"pair:del"); - - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairSpin::settings(int narg, char **arg) -{ - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); - - cut_spin_pair_global = force->numeric(FLERR,arg[0]); - - // reset cutoffs that have been explicitly set - - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - if (setflag[i][j]) { - cut_spin_exchange[i][j] = cut_spin_pair_global; - cut_spin_dmi[i][j] = cut_spin_pair_global; - cut_spin_me[i][j] = cut_spin_pair_global; - } - } - -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type spin pairs (only one for now) -------------------------------------------------------------------------- */ - -void PairSpin::coeff(int narg, char **arg) -{ - const double hbar = force->hplanck/MY_2PI; - - if (!allocated) allocate(); - - if (strcmp(arg[2],"exchange")==0){ - if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); - exch_flag = 1; - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double j1 = (force->numeric(FLERR,arg[4])); - const double j2 = force->numeric(FLERR,arg[5]); - const double j3 = force->numeric(FLERR,arg[6]); - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_exchange[i][j] = rij; - J1_mag[i][j] = j1/hbar; - J1_mech[i][j] = j1; - J2[i][j] = j2; - J3[i][j] = j3; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else if (strcmp(arg[2],"dmi")==0) { - if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - dmi_flag = 1; - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double dm = (force->numeric(FLERR,arg[4]))/hbar; - double dmx = force->numeric(FLERR,arg[5]); - double dmy = force->numeric(FLERR,arg[6]); - double dmz = force->numeric(FLERR,arg[7]); - - double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz); - dmx *= inorm; - dmy *= inorm; - dmz *= inorm; - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_dmi[i][j] = rij; - DM[i][j] = dm; - v_dmx[i][j] = dmx; - v_dmy[i][j] = dmy; - v_dmz[i][j] = dmz; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else if (strcmp(arg[2],"me")==0) { - if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - me_flag = 1; - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double me = (force->numeric(FLERR,arg[4]))/hbar; - double mex = force->numeric(FLERR,arg[5]); - double mey = force->numeric(FLERR,arg[6]); - double mez = force->numeric(FLERR,arg[7]); - - double inorm = 1.0/(mex*mex+mey*mey+mez*mez); - mex *= inorm; - mey *= inorm; - mez *= inorm; - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_me[i][j] = rij; - DM[i][j] = me; - v_mex[i][j] = mex; - v_mey[i][j] = mey; - v_mez[i][j] = mez; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else error->all(FLERR,"Incorrect args in pair_style command"); - - // check if Jex [][] still works for Ferrimagnetic exchange - -} - - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpin::init_style() -{ - if (!atom->sp_flag || !atom->mumag_flag) - error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); - - neighbor->request(this,instance_me); - -#define FULLNEI -#if defined FULLNEI - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; -#endif -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairSpin::init_one(int i, int j) -{ - - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - return cut_spin_pair_global; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairSpin::write_restart(FILE *fp) -{ - write_restart_settings(fp); - - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j],sizeof(int),1,fp); - if (setflag[i][j]) { - if (exch_flag){ - fwrite(&J1_mag[i][j],sizeof(double),1,fp); - fwrite(&J1_mech[i][j],sizeof(double),1,fp); - fwrite(&J2[i][j],sizeof(double),1,fp); - fwrite(&J3[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); - } - if (dmi_flag) { - fwrite(&DM[i][j],sizeof(double),1,fp); - fwrite(&v_dmx[i][j],sizeof(double),1,fp); - fwrite(&v_dmy[i][j],sizeof(double),1,fp); - fwrite(&v_dmz[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_dmi[i][j],sizeof(double),1,fp); - } - if (me_flag) { - fwrite(&ME[i][j],sizeof(double),1,fp); - fwrite(&v_mex[i][j],sizeof(double),1,fp); - fwrite(&v_mey[i][j],sizeof(double),1,fp); - fwrite(&v_mez[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_me[i][j],sizeof(double),1,fp); - } - } - } -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairSpin::read_restart(FILE *fp) -{ - read_restart_settings(fp); - - allocate(); - - int i,j; - int me = comm->me; - for (i = 1; i <= atom->ntypes; i++) { - for (j = i; j <= atom->ntypes; j++) { - if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); - if (setflag[i][j]) { - if (me == 0) { - fread(&J1_mag[i][j],sizeof(double),1,fp); - fread(&J1_mech[i][j],sizeof(double),1,fp); - fread(&J2[i][j],sizeof(double),1,fp); - fread(&J2[i][j],sizeof(double),1,fp); - fread(&cut_spin_exchange[i][j],sizeof(double),1,fp); - } - MPI_Bcast(&J1_mag[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&J1_mech[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&J2[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&J3[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_spin_exchange[i][j],1,MPI_DOUBLE,0,world); - } - } - } -} - - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairSpin::write_restart_settings(FILE *fp) -{ - fwrite(&cut_spin_pair_global,sizeof(double),1,fp); - fwrite(&offset_flag,sizeof(int),1,fp); - fwrite(&mix_flag,sizeof(int),1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairSpin::read_restart_settings(FILE *fp) -{ - if (comm->me == 0) { - fread(&cut_spin_pair_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - } - MPI_Bcast(&cut_spin_pair_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); -} diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h deleted file mode 100755 index f73be7d466..0000000000 --- a/src/SPIN/pair_spin.h +++ /dev/null @@ -1,99 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(pair/spin,PairSpin) - -#else - -#ifndef LMP_PAIR_SPIN_H -#define LMP_PAIR_SPIN_H - -#include "pair.h" - -namespace LAMMPS_NS { - -class PairSpin : public Pair { - public: - PairSpin(class LAMMPS *); - virtual ~PairSpin(); - virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - void init_style(); - double init_one(int, int); - - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - - void compute_exchange(int, int, double, double *, double *,double *, double *); - void compute_exchange_mech(int, int, double, double *, double *, double *,double *, double *); - void compute_dmi(int, int, double *, double *, double *, double *); - void compute_me(int, int, double *, double *, double *, double *); - - int exch_flag, dmi_flag, me_flag; - double cut_spin_pair_global; - double cut_spin_dipolar_global; - - double **cut_spin_exchange; // cutoff distance exchange - double **cut_spin_dmi; // cutoff distance dmi - double **cut_spin_me; // cutoff distance me - - protected: - int newton_pair_spin; - double hbar; - - double **J1_mag, **J1_mech; // exchange coeffs Jij - double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang - - double **DM; // dmi coeff in eV - double **v_dmx, **v_dmy, **v_dmz;// dmi direction - - double **ME; // me coeff in eV - double **v_mex, **v_mey, **v_mez;// me direction - - double *spi, *spj; // temp. spin vals. in compute - double *fi, *fj; // temp. mech. forces in compute - double *fmi, *fmj; // temp. mag. forces in compute - double *del; // inter atomic distances - - void allocate(); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Incorrect args in pair_spin command - -Self-explanatory. - -E: Spin simulations require metal unit style - -Self-explanatory. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -E: Pair spin requires atom attributes sp, mumag - -The atom style defined does not have these attributes. - -*/ diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 208a82ea30..9080fce51d 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -42,7 +42,7 @@ PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : Pair(lmp) { hbar = force->hplanck/MY_2PI; - newton_pair_spin = 0; // no newton pair for now + newton_pair_spin = 0; // no newton pair for now => to be corrected // newton_pair = 0; single_enable = 0; @@ -64,14 +64,6 @@ PairSpinExchange::~PairSpinExchange() memory->destroy(J1_mech); memory->destroy(J2); memory->destroy(J3); - - memory->destroy(spi); - memory->destroy(spj); - memory->destroy(fi); - memory->destroy(fj); - memory->destroy(fmi); - memory->destroy(fmj); - memory->destroy(rij); memory->destroy(cutsq); } @@ -83,12 +75,13 @@ void PairSpinExchange::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl,ecoul; - double xi,yi,zi; - double fix,fiy,fiz,fjx,fjy,fjz; - double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; + double xi[3], rij[3]; + double fi[3], fmi[3]; + double fj[3], fmj[3]; double cut_ex_2,cut_spin_exchange_global2; - double rsq,rd; + double rsq,rd,inorm; int *ilist,*jlist,*numneigh,**firstneigh; + double spi[3],spj[3]; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); @@ -109,14 +102,14 @@ void PairSpinExchange::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - // pair spin computations - // loop over neighbors of my atoms + // computation of the exchange interaction + // loop over atoms and their neighbors for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - xi = x[i][0]; - yi = x[i][1]; - zi = x[i][2]; + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; jlist = firstneigh[i]; jnum = numneigh[i]; spi[0] = sp[i][0]; @@ -124,6 +117,7 @@ void PairSpinExchange::compute(int eflag, int vflag) spi[2] = sp[i][2]; // loop on neighbors + for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; @@ -138,15 +132,12 @@ void PairSpinExchange::compute(int eflag, int vflag) fj[0] = fj[1] = fj[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; fmj[0] = fmj[1] = fmj[2] = 0.0; - rij[0] = rij[1] = rij[2] = 0.0; - rij[0] = x[j][0] - xi; - rij[1] = x[j][1] - yi; - rij[2] = x[j][2] - zi; - - // square of inter-atomic distance + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - double inorm = 1.0/sqrt(rsq); + inorm = 1.0/sqrt(rsq); rij[0] *= inorm; rij[1] *= inorm; rij[2] *= inorm; @@ -154,7 +145,8 @@ void PairSpinExchange::compute(int eflag, int vflag) itype = type[i]; jtype = type[j]; - // exchange interaction + // compute exchange interaction + if (exch_flag) { cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; if (rsq <= cut_ex_2) { @@ -170,14 +162,15 @@ void PairSpinExchange::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; + // check newton pair => needs correction // if (newton_pair || j < nlocal) { if (newton_pair_spin) { f[j][0] += fj[0]; f[j][1] += fj[1]; f[j][2] += fj[2]; - //fm[j][0] += fmj[0]; - //fm[j][1] += fmj[1]; - //fm[j][2] += fmj[2]; + fm[j][0] += fmj[0]; + fm[j][1] += fmj[1]; + fm[j][2] += fmj[2]; } if (eflag) { @@ -199,7 +192,8 @@ void PairSpinExchange::compute(int eflag, int vflag) } /* ---------------------------------------------------------------------- */ -void PairSpinExchange::compute_exchange(int i, int j, double rsq, double *fmi, double *fmj, double *spi, double *spj) + +void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double fmj[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -223,7 +217,8 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double *fmi, } /* ---------------------------------------------------------------------- */ -void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double *rij, double *fi, double *fj, double *spi, double *spj) + +void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double rij[3], double fi[3], double fj[3], double *spi, double *spj) { int *type = atom->type; int itype, jtype; @@ -270,14 +265,6 @@ void PairSpinExchange::allocate() memory->create(J2,n+1,n+1,"pair:J2"); memory->create(J3,n+1,n+1,"pair:J3"); - memory->create(spi,3,"pair:spi"); - memory->create(spj,3,"pair:spj"); - memory->create(fi,3,"pair:fi"); - memory->create(fj,3,"pair:fj"); - memory->create(fmi,3,"pair:fmi"); - memory->create(fmj,3,"pair:fmj"); - memory->create(rij,3,"pair:rij"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); } @@ -320,6 +307,7 @@ void PairSpinExchange::coeff(int narg, char **arg) if (!allocated) allocate(); // set exch_mech_flag to 1 if magneto-mech simulation + if (strstr(force->pair_style,"pair/spin")) { exch_mech_flag = 0; } else if (strstr(force->pair_style,"hybrid/overlay")) { @@ -335,15 +323,15 @@ void PairSpinExchange::coeff(int narg, char **arg) force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - const double rij = force->numeric(FLERR,arg[3]); - const double j1 = (force->numeric(FLERR,arg[4])); + const double rc = force->numeric(FLERR,arg[3]); + const double j1 = force->numeric(FLERR,arg[4]); const double j2 = force->numeric(FLERR,arg[5]); const double j3 = force->numeric(FLERR,arg[6]); int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_exchange[i][j] = rij; + cut_spin_exchange[i][j] = rc; J1_mag[i][j] = j1/hbar; if (exch_mech_flag) { J1_mech[i][j] = j1; @@ -373,7 +361,7 @@ void PairSpinExchange::init_style() neighbor->request(this,instance_me); - // check this half/full request + // check this half/full request => needs correction/review #define FULLNEI #if defined FULLNEI int irequest = neighbor->request(this,instance_me); diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 14cdf7a959..38cd03570f 100755 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -39,26 +39,21 @@ class PairSpinExchange : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_exchange(int, int, double, double *, double *,double *, double *); - void compute_exchange_mech(int, int, double, double *, double *, double *,double *, double *); + void compute_exchange(int, int, double, double fmi[3], double fmj[3],double spi[3], double spj[3]); + void compute_exchange_mech(int, int, double, double rij[3], double fmi[3], double fmj[3], double spi[3], double spj[3]); - int exch_flag; // mag. exchange flag - int exch_mech_flag; // mech. exchange flags + int exch_flag; // magnetic exchange flag + int exch_mech_flag; // mechanic exchange flags - double cut_spin_exchange_global; // global exchange cutoff - double **cut_spin_exchange; // cutoff distance exchange + double cut_spin_exchange_global; // global exchange cutoff + double **cut_spin_exchange; // cutoff distance per exchange protected: int newton_pair_spin; double hbar; - double **J1_mag, **J1_mech; // exchange coeffs Jij - double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang - - double *spi, *spj; // temp. spin vals. in compute - double *fi, *fj; // temp. mech. forces in compute - double *fmi, *fmj; // temp. mag. forces in compute - double *rij; // norm. inter atomic vectors + double **J1_mag, **J1_mech; // exchange coeffs Jij + double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang void allocate(); }; diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp index b48abe93e6..3c6f4fa7ed 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_me.cpp @@ -63,14 +63,6 @@ PairSpinMe::~PairSpinMe() memory->destroy(v_mex); memory->destroy(v_mey); memory->destroy(v_mez); - - memory->destroy(spi); - memory->destroy(spj); - memory->destroy(fi); - memory->destroy(fj); - memory->destroy(fmi); - memory->destroy(fmj); - memory->destroy(rij); memory->destroy(cutsq); } @@ -81,12 +73,13 @@ PairSpinMe::~PairSpinMe() void PairSpinMe::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; - double evdwl,ecoul; - double xi,yi,zi; - double fix,fiy,fiz,fjx,fjy,fjz; - double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; - double cut_me_2,cut_spin_me_global2; - double rsq,rd; + double evdwl, ecoul; + double xi[3], rij[3]; + double spi[3], spj[3]; + double fi[3], fj[3]; + double fmi[3], fmj[3]; + double cut_me_2, cut_spin_me_global2; + double rsq, rd, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; @@ -109,13 +102,13 @@ void PairSpinMe::compute(int eflag, int vflag) firstneigh = list->firstneigh; // magneto-electric computation - // loop over neighbors of my atoms + // loop over atoms and their neighbors for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - xi = x[i][0]; - yi = x[i][1]; - zi = x[i][2]; + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; jlist = firstneigh[i]; jnum = numneigh[i]; spi[0] = sp[i][0]; @@ -123,6 +116,7 @@ void PairSpinMe::compute(int eflag, int vflag) spi[2] = sp[i][2]; // loop on neighbors + for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; @@ -139,13 +133,11 @@ void PairSpinMe::compute(int eflag, int vflag) fmj[0] = fmj[1] = fmj[2] = 0.0; rij[0] = rij[1] = rij[2] = 0.0; - rij[0] = x[j][0] - xi; - rij[1] = x[j][1] - yi; - rij[2] = x[j][2] - zi; - - // square of inter-atomic distance + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - double inorm = 1.0/sqrt(rsq); + inorm = 1.0/sqrt(rsq); rij[0] *= inorm; rij[1] *= inorm; rij[2] *= inorm; @@ -154,6 +146,7 @@ void PairSpinMe::compute(int eflag, int vflag) jtype = type[j]; // me interaction + if (me_flag){ cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; if (rsq <= cut_me_2){ @@ -168,7 +161,7 @@ void PairSpinMe::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; -// if (newton_pair || j < nlocal) { +// if (newton_pair || j < nlocal) { => to be corrected if (newton_pair_spin) { f[j][0] += fj[0]; f[j][1] += fj[1]; @@ -198,13 +191,13 @@ void PairSpinMe::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -void PairSpinMe::compute_me(int i, int j, double *fmi, double *fmj, double *spi, double *spj) + +void PairSpinMe::compute_me(int i, int j, double fmi[3], double fmj[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; itype = type[i]; jtype = type[j]; - double **sp = atom->sp; double **x = atom->x; double meix,meiy,meiz; double rx, ry, rz, inorm; @@ -255,14 +248,6 @@ void PairSpinMe::allocate() memory->create(v_mey,n+1,n+1,"pair:ME_vector_y"); memory->create(v_mez,n+1,n+1,"pair:ME_vector_z"); - memory->create(spi,3,"pair:spi"); - memory->create(spj,3,"pair:spj"); - memory->create(fi,3,"pair:fi"); - memory->create(fj,3,"pair:fj"); - memory->create(fmi,3,"pair:fmi"); - memory->create(fmj,3,"pair:fmj"); - memory->create(rij,3,"pair:rij"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); } @@ -351,7 +336,7 @@ void PairSpinMe::init_style() neighbor->request(this,instance_me); - // check this half/full request + // check this half/full request => to be corrected/reviewed #define FULLNEI #if defined FULLNEI int irequest = neighbor->request(this,instance_me); diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h index fb216a61ea..31e0d8b560 100755 --- a/src/SPIN/pair_spin_me.h +++ b/src/SPIN/pair_spin_me.h @@ -39,24 +39,19 @@ class PairSpinMe : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_me(int, int, double *, double *, double *, double *); + void compute_me(int, int, double fmi[3], double fmj[3], double spi[3], double spj[3]); - int me_flag; // me flag + int me_flag; // me flag - double cut_spin_me_global; // global me cutoff - double **cut_spin_me; // me cutoff distance + double cut_spin_me_global; // global me cutoff + double **cut_spin_me; // me cutoff distance protected: int newton_pair_spin; double hbar; - double **ME; // me coeff in eV - double **v_mex, **v_mey, **v_mez;// me direction - - double *spi, *spj; // temp. spin vals. in compute - double *fi, *fj; // temp. mech. forces in compute - double *fmi, *fmj; // temp. mag. forces in compute - double *rij; // norm. inter atomic vectors + double **ME; // me coeff in eV + double **v_mex, **v_mey, **v_mez; // me direction void allocate(); }; diff --git a/src/SPIN/pair_spin_soc_dmi.cpp b/src/SPIN/pair_spin_soc_dmi.cpp index eb4f957c8e..341f230fd3 100755 --- a/src/SPIN/pair_spin_soc_dmi.cpp +++ b/src/SPIN/pair_spin_soc_dmi.cpp @@ -42,7 +42,7 @@ PairSpinSocDmi::PairSpinSocDmi(LAMMPS *lmp) : Pair(lmp) { hbar = force->hplanck/MY_2PI; - newton_pair_spin = 0; // no newton pair for now + newton_pair_spin = 0; // no newton pair for now => to be corrected // newton_pair = 0; single_enable = 0; @@ -63,14 +63,6 @@ PairSpinSocDmi::~PairSpinSocDmi() memory->destroy(v_dmx); memory->destroy(v_dmy); memory->destroy(v_dmz); - - memory->destroy(spi); - memory->destroy(spj); - memory->destroy(fi); - memory->destroy(fj); - memory->destroy(fmi); - memory->destroy(fmj); - memory->destroy(rij); memory->destroy(cutsq); } @@ -81,12 +73,13 @@ PairSpinSocDmi::~PairSpinSocDmi() void PairSpinSocDmi::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; - double evdwl,ecoul; - double xi,yi,zi; - double fix,fiy,fiz,fjx,fjy,fjz; - double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; - double cut_dmi_2; - double rsq,rd; + double evdwl, ecoul; + double xi[3], rij[3]; + double spi[3], spj[3]; + double fi[3], fj[3]; + double fmi[3], fmj[3]; + double cut_dmi_2, cut_spin_me_global2; + double rsq, rd, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; @@ -113,9 +106,9 @@ void PairSpinSocDmi::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - xi = x[i][0]; - yi = x[i][1]; - zi = x[i][2]; + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; jlist = firstneigh[i]; jnum = numneigh[i]; spi[0] = sp[i][0]; @@ -139,13 +132,11 @@ void PairSpinSocDmi::compute(int eflag, int vflag) fmj[0] = fmj[1] = fmj[2] = 0.0; rij[0] = rij[1] = rij[2] = 0.0; - rij[0] = x[j][0] - xi; - rij[1] = x[j][1] - yi; - rij[2] = x[j][2] - zi; - - // square of inter-atomic distance + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - double inorm = 1.0/sqrt(rsq); + inorm = 1.0/sqrt(rsq); rij[0] *= inorm; rij[1] *= inorm; rij[2] *= inorm; @@ -197,7 +188,8 @@ void PairSpinSocDmi::compute(int eflag, int vflag) } /* ---------------------------------------------------------------------- */ -void PairSpinSocDmi::compute_dmi(int i, int j, double *fmi, double *fmj, double *spi, double *spj) + +void PairSpinSocDmi::compute_dmi(int i, int j, double fmi[3], double fmj[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -238,14 +230,6 @@ void PairSpinSocDmi::allocate() memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y"); memory->create(v_dmz,n+1,n+1,"pair:DM_vector_z"); - memory->create(spi,3,"pair:spi"); - memory->create(spj,3,"pair:spj"); - memory->create(fi,3,"pair:fi"); - memory->create(fj,3,"pair:fj"); - memory->create(fmi,3,"pair:fmi"); - memory->create(fmj,3,"pair:fmj"); - memory->create(rij,3,"pair:rij"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); } diff --git a/src/SPIN/pair_spin_soc_dmi.h b/src/SPIN/pair_spin_soc_dmi.h index a28d1772d7..627001135e 100755 --- a/src/SPIN/pair_spin_soc_dmi.h +++ b/src/SPIN/pair_spin_soc_dmi.h @@ -39,24 +39,19 @@ class PairSpinSocDmi : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_dmi(int, int, double *, double *, double *, double *); + void compute_dmi(int, int, double fmi[3], double fmj[3], double spi[3], double spj[3]); - int dmi_flag; // dmi flag + int dmi_flag; // dmi flag - double cut_spin_dmi_global; // short range pair cutoff - double **cut_spin_dmi; // cutoff distance dmi + double cut_spin_dmi_global; // short range pair cutoff + double **cut_spin_dmi; // cutoff distance dmi protected: int newton_pair_spin; double hbar; - double **DM; // dmi coeff in eV - double **v_dmx, **v_dmy, **v_dmz;// dmi direction - - double *spi, *spj; // temp. spin vals. in compute - double *fi, *fj; // temp. mech. forces in compute - double *fmi, *fmj; // temp. mag. forces in compute - double *rij; // norm. inter atomic vectors + double **DM; // dmi coeff in eV + double **v_dmx, **v_dmy, **v_dmz; // dmi direction void allocate(); }; diff --git a/src/SPIN/pair_spin_soc_landau.cpp b/src/SPIN/pair_spin_soc_landau.cpp index 13cd83868b..2beebb47f5 100755 --- a/src/SPIN/pair_spin_soc_landau.cpp +++ b/src/SPIN/pair_spin_soc_landau.cpp @@ -42,7 +42,7 @@ PairSpinSocLandau::PairSpinSocLandau(LAMMPS *lmp) : Pair(lmp) { hbar = force->hplanck/MY_2PI; - newton_pair_spin = 0; // no newton pair for now + newton_pair_spin = 0; // no newton pair for now => to be corrected // newton_pair = 0; single_enable = 0; @@ -58,19 +58,11 @@ PairSpinSocLandau::~PairSpinSocLandau() if (allocated) { memory->destroy(setflag); - memory->destroy(cut_soc_neel); + memory->destroy(cut_soc_landau); memory->destroy(K1); memory->destroy(K1_mech); memory->destroy(K2); memory->destroy(K3); - - memory->destroy(spi); - memory->destroy(spj); - memory->destroy(fi); - memory->destroy(fj); - memory->destroy(fmi); - memory->destroy(fmj); - memory->destroy(rij); memory->destroy(cutsq); } @@ -81,12 +73,13 @@ PairSpinSocLandau::~PairSpinSocLandau() void PairSpinSocLandau::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; - double evdwl,ecoul; - double xi,yi,zi; - double fix,fiy,fiz,fjx,fjy,fjz; - double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; - double cut_soc_neel_2,cut_soc_global2; - double rsq,rd; + double evdwl, ecoul; + double xi[3], rij[3]; + double spi[3], spj[3]; + double fi[3], fj[3]; + double fmi[3], fmj[3]; + double cut_soc_landau_2, cut_soc_global2; + double rsq, rd, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; @@ -113,9 +106,9 @@ void PairSpinSocLandau::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - xi = x[i][0]; - yi = x[i][1]; - zi = x[i][2]; + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; jlist = firstneigh[i]; jnum = numneigh[i]; spi[0] = sp[i][0]; @@ -139,13 +132,11 @@ void PairSpinSocLandau::compute(int eflag, int vflag) fmj[0] = fmj[1] = fmj[2] = 0.0; rij[0] = rij[1] = rij[2] = 0.0; - rij[0] = x[j][0] - xi; - rij[1] = x[j][1] - yi; - rij[2] = x[j][2] - zi; - - // square of inter-atomic distance + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - double inorm = 1.0/sqrt(rsq); + inorm = 1.0/sqrt(rsq); rij[0] *= inorm; rij[1] *= inorm; rij[2] *= inorm; @@ -154,10 +145,10 @@ void PairSpinSocLandau::compute(int eflag, int vflag) jtype = type[j]; // compute mag. and mech. components of soc - cut_soc_neel_2 = cut_soc_neel[itype][jtype]*cut_soc_neel[itype][jtype]; - if (rsq <= cut_soc_neel_2) { - compute_soc_neel(i,j,rsq,rij,fmi,fmj,spi,spj); - compute_soc_mech_neel(i,j,rsq,rij,fi,fj,spi,spj); + cut_soc_landau_2 = cut_soc_landau[itype][jtype]*cut_soc_landau[itype][jtype]; + if (rsq <= cut_soc_landau_2) { + compute_soc_landau(i,j,rsq,rij,fmi,fmj,spi,spj); + compute_soc_mech_landau(i,j,rsq,rij,fi,fj,spi,spj); } f[i][0] += fi[0]; @@ -167,7 +158,7 @@ void PairSpinSocLandau::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; -// if (newton_pair || j < nlocal) { +// if (newton_pair || j < nlocal) { => to be corrected if (newton_pair_spin) { f[j][0] += fj[0]; f[j][1] += fj[1]; @@ -178,7 +169,7 @@ void PairSpinSocLandau::compute(int eflag, int vflag) } if (eflag) { - if (rsq <= cut_soc_neel_2) { + if (rsq <= cut_soc_landau_2) { evdwl -= spi[0]*fmi[0]; evdwl -= spi[1]*fmi[1]; evdwl -= spi[2]*fmi[2]; @@ -196,7 +187,8 @@ void PairSpinSocLandau::compute(int eflag, int vflag) } /* ---------------------------------------------------------------------- */ -void PairSpinSocLandau::compute_soc_neel(int i, int j, double rsq, double *rij, double *fmi, double *fmj, double *spi, double *spj) + +void PairSpinSocLandau::compute_soc_landau(int i, int j, double rsq, double rij[3], double fmi[3], double fmj[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -223,7 +215,8 @@ void PairSpinSocLandau::compute_soc_neel(int i, int j, double rsq, double *rij, } /* ---------------------------------------------------------------------- */ -void PairSpinSocLandau::compute_soc_mech_neel(int i, int j, double rsq, double *rij, double *fi, double *fj, double *spi, double *spj) + +void PairSpinSocLandau::compute_soc_mech_landau(int i, int j, double rsq, double rij[3], double fi[3], double fj[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -279,21 +272,13 @@ void PairSpinSocLandau::allocate() for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cut_soc_neel,n+1,n+1,"pair:cut_soc_neel"); - memory->create(K1,n+1,n+1,"pair:K1"); - memory->create(K1_mech,n+1,n+1,"pair:K1_mech"); - memory->create(K2,n+1,n+1,"pair:K2"); - memory->create(K3,n+1,n+1,"pair:K3"); + memory->create(cut_soc_landau,n+1,n+1,"pair/spin/soc/landau:cut_soc_landau"); + memory->create(K1,n+1,n+1,"pair/spin/soc/landau:K1"); + memory->create(K1_mech,n+1,n+1,"pair/spin/soc/landau:K1_mech"); + memory->create(K2,n+1,n+1,"pair/spin/soc/landau:K2"); + memory->create(K3,n+1,n+1,"pair/spin/soc/landau:K3"); - memory->create(spi,3,"pair:spi"); - memory->create(spj,3,"pair:spj"); - memory->create(fi,3,"pair:fi"); - memory->create(fj,3,"pair:fj"); - memory->create(fmi,3,"pair:fmi"); - memory->create(fmj,3,"pair:fmj"); - memory->create(rij,3,"pair:rij"); - - memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cutsq,n+1,n+1,"pair/spin/soc/landau:cutsq"); } @@ -318,7 +303,7 @@ void PairSpinSocLandau::settings(int narg, char **arg) for (i = 1; i <= atom->ntypes; i++) for (j = i+1; j <= atom->ntypes; j++) if (setflag[i][j]) { - cut_soc_neel[i][j] = cut_soc_global; + cut_soc_landau[i][j] = cut_soc_global; } } @@ -335,7 +320,7 @@ void PairSpinSocLandau::coeff(int narg, char **arg) if (!allocated) allocate(); // set mech_flag to 1 if magneto-mech simulation -//no longer correct: can be hybrid without magneto-mech + //no longer correct: can be hybrid without magneto-mech if (strstr(force->pair_style,"pair/spin")) { mech_flag = 0; } else if (strstr(force->pair_style,"hybrid/overlay")) { @@ -359,7 +344,7 @@ void PairSpinSocLandau::coeff(int narg, char **arg) int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_soc_neel[i][j] = rij; + cut_soc_landau[i][j] = rij; K1[i][j] = k1/hbar; if (mech_flag) { K1_mech[i][j] = k1; @@ -389,7 +374,7 @@ void PairSpinSocLandau::init_style() neighbor->request(this,instance_me); - // check this half/full request + // check this half/full request => to be corrected #define FULLNEI #if defined FULLNEI int irequest = neighbor->request(this,instance_me); @@ -429,7 +414,7 @@ void PairSpinSocLandau::write_restart(FILE *fp) fwrite(&K1_mech[i][j],sizeof(double),1,fp); fwrite(&K2[i][j],sizeof(double),1,fp); fwrite(&K3[i][j],sizeof(double),1,fp); - fwrite(&cut_soc_neel[i][j],sizeof(double),1,fp); + fwrite(&cut_soc_landau[i][j],sizeof(double),1,fp); } } } @@ -457,13 +442,13 @@ void PairSpinSocLandau::read_restart(FILE *fp) fread(&K1_mech[i][j],sizeof(double),1,fp); fread(&K2[i][j],sizeof(double),1,fp); fread(&K2[i][j],sizeof(double),1,fp); - fread(&cut_soc_neel[i][j],sizeof(double),1,fp); + fread(&cut_soc_landau[i][j],sizeof(double),1,fp); } MPI_Bcast(&K1[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&K1_mech[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&K2[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&K3[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_soc_neel[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_soc_landau[i][j],1,MPI_DOUBLE,0,world); } } } diff --git a/src/SPIN/pair_spin_soc_landau.h b/src/SPIN/pair_spin_soc_landau.h index c23739c071..491cb9a581 100755 --- a/src/SPIN/pair_spin_soc_landau.h +++ b/src/SPIN/pair_spin_soc_landau.h @@ -39,26 +39,21 @@ class PairSpinSocLandau : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_soc_neel(int, int, double, double *, double *, double *,double *, double *); - void compute_soc_mech_neel(int, int, double, double *, double *, double *,double *, double *); + void compute_soc_landau(int, int, double, double rij[3], double fmi[3], double fmj[3],double spi[3], double spj[3]); + void compute_soc_mech_landau(int, int, double, double rij[3], double fi[3], double fj[3], double spi[3], double spj[3]); - int soc_neel_flag; // soc neel flag - int mech_flag; // mech calc. flag + int soc_neel_flag; // soc neel flag + int mech_flag; // mech calc. flag double cut_soc_global; - double **cut_soc_neel; // cutoff distance exchange + double **cut_soc_landau; // cutoff distance exchange protected: int newton_pair_spin; double hbar; - double **K1, **K1_mech; // exchange coeffs Kij - double **K2, **K3; // K1 in eV, K2 adim, K3 in Ang - - double *spi, *spj; // temp. spin vals. in compute - double *fi, *fj; // temp. mech. forces in compute - double *fmi, *fmj; // temp. mag. forces in compute - double *rij; // norm. inter atomic vectors + double **K1, **K1_mech; // exchange coeffs Kij + double **K2, **K3; // K1 in eV, K2 adim, K3 in Ang void allocate(); }; diff --git a/src/SPIN/pair_spin_soc_neel.cpp b/src/SPIN/pair_spin_soc_neel.cpp index e8cd96fece..94ac35848b 100755 --- a/src/SPIN/pair_spin_soc_neel.cpp +++ b/src/SPIN/pair_spin_soc_neel.cpp @@ -42,7 +42,7 @@ PairSpinSocNeel::PairSpinSocNeel(LAMMPS *lmp) : Pair(lmp) { hbar = force->hplanck/MY_2PI; - newton_pair_spin = 0; // no newton pair for now + newton_pair_spin = 0; // no newton pair for now => to be corrected // newton_pair = 0; single_enable = 0; @@ -63,14 +63,6 @@ PairSpinSocNeel::~PairSpinSocNeel() memory->destroy(K1_mech); memory->destroy(K2); memory->destroy(K3); - - memory->destroy(spi); - memory->destroy(spj); - memory->destroy(fi); - memory->destroy(fj); - memory->destroy(fmi); - memory->destroy(fmj); - memory->destroy(rij); memory->destroy(cutsq); } @@ -82,11 +74,12 @@ void PairSpinSocNeel::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl,ecoul; - double xi,yi,zi; - double fix,fiy,fiz,fjx,fjy,fjz; - double fmix,fmiy,fmiz,fmjx,fmjy,fmjz; - double cut_soc_neel_2,cut_soc_global2; - double rsq,rd; + double xi[3], rij[3]; + double spi[3], spj[3]; + double fi[3], fj[3]; + double fmi[3], fmj[3]; + double cut_soc_neel_2, cut_soc_global2; + double rsq, rd, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; @@ -109,13 +102,13 @@ void PairSpinSocNeel::compute(int eflag, int vflag) firstneigh = list->firstneigh; // pair spin computations - // loop over neighbors of my atoms + // loop over atoms and their neighbors for (ii = 0; ii < inum; ii++) { i = ilist[ii]; - xi = x[i][0]; - yi = x[i][1]; - zi = x[i][2]; + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; jlist = firstneigh[i]; jnum = numneigh[i]; spi[0] = sp[i][0]; @@ -123,6 +116,7 @@ void PairSpinSocNeel::compute(int eflag, int vflag) spi[2] = sp[i][2]; // loop on neighbors + for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; @@ -139,13 +133,11 @@ void PairSpinSocNeel::compute(int eflag, int vflag) fmj[0] = fmj[1] = fmj[2] = 0.0; rij[0] = rij[1] = rij[2] = 0.0; - rij[0] = x[j][0] - xi; - rij[1] = x[j][1] - yi; - rij[2] = x[j][2] - zi; - - // square of inter-atomic distance + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - double inorm = 1.0/sqrt(rsq); + inorm = 1.0/sqrt(rsq); rij[0] *= inorm; rij[1] *= inorm; rij[2] *= inorm; @@ -153,7 +145,8 @@ void PairSpinSocNeel::compute(int eflag, int vflag) itype = type[i]; jtype = type[j]; - // compute mag. and mech. components of soc + // compute magnetic and mechanical components of soc_neel + cut_soc_neel_2 = cut_soc_neel[itype][jtype]*cut_soc_neel[itype][jtype]; if (rsq <= cut_soc_neel_2) { compute_soc_neel(i,j,rsq,rij,fmi,fmj,spi,spj); @@ -167,7 +160,7 @@ void PairSpinSocNeel::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; -// if (newton_pair || j < nlocal) { +// if (newton_pair || j < nlocal) { // => to be corrected if (newton_pair_spin) { f[j][0] += fj[0]; f[j][1] += fj[1]; @@ -196,7 +189,8 @@ void PairSpinSocNeel::compute(int eflag, int vflag) } /* ---------------------------------------------------------------------- */ -void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double *rij, double *fmi, double *fmj, double *spi, double *spj) + +void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double rij[3], double fmi[3], double fmj[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -212,18 +206,19 @@ void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double *rij, do scalar = rij[0]*spj[0]+rij[1]*spj[1]+rij[2]*spj[2]; Kij_3 = Kij/3.0; - fmi[0] -= Kij*scalar*rij[0]-Kij_3*spj[0]; - fmi[1] -= Kij*scalar*rij[1]-Kij_3*spj[1]; - fmi[2] -= Kij*scalar*rij[2]-Kij_3*spj[2]; + fmi[0] -= Kij*scalar*rij[0] - Kij_3*spj[0]; + fmi[1] -= Kij*scalar*rij[1] - Kij_3*spj[1]; + fmi[2] -= Kij*scalar*rij[2] - Kij_3*spj[2]; - fmj[0] += Kij*scalar*rij[0]+Kij_3*spi[0]; - fmj[1] += Kij*scalar*rij[1]+Kij_3*spi[1]; - fmj[2] += Kij*scalar*rij[2]+Kij_3*spi[2]; + fmj[0] += Kij*scalar*rij[0] + Kij_3*spi[0]; + fmj[1] += Kij*scalar*rij[1] + Kij_3*spi[1]; + fmj[2] += Kij*scalar*rij[2] + Kij_3*spi[2]; } /* ---------------------------------------------------------------------- */ -void PairSpinSocNeel::compute_soc_mech_neel(int i, int j, double rsq, double *rij, double *fi, double *fj, double *spi, double *spj) + +void PairSpinSocNeel::compute_soc_mech_neel(int i, int j, double rsq, double rij[3], double fi[3], double fj[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -285,14 +280,6 @@ void PairSpinSocNeel::allocate() memory->create(K2,n+1,n+1,"pair:K2"); memory->create(K3,n+1,n+1,"pair:K3"); - memory->create(spi,3,"pair:spi"); - memory->create(spj,3,"pair:spj"); - memory->create(fi,3,"pair:fi"); - memory->create(fj,3,"pair:fj"); - memory->create(fmi,3,"pair:fmi"); - memory->create(fmj,3,"pair:fmj"); - memory->create(rij,3,"pair:rij"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); } @@ -335,7 +322,7 @@ void PairSpinSocNeel::coeff(int narg, char **arg) if (!allocated) allocate(); // set mech_flag to 1 if magneto-mech simulation -//no longer correct: can be hybrid without magneto-mech + //no longer correct: can be hybrid without magneto-mech => needs review/correction if (strstr(force->pair_style,"pair/spin")) { mech_flag = 0; } else if (strstr(force->pair_style,"hybrid/overlay")) { @@ -377,7 +364,6 @@ void PairSpinSocNeel::coeff(int narg, char **arg) } - /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ @@ -389,7 +375,7 @@ void PairSpinSocNeel::init_style() neighbor->request(this,instance_me); - // check this half/full request + // check this half/full request => to be verified #define FULLNEI #if defined FULLNEI int irequest = neighbor->request(this,instance_me); @@ -469,7 +455,6 @@ void PairSpinSocNeel::read_restart(FILE *fp) } } - /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_soc_neel.h b/src/SPIN/pair_spin_soc_neel.h index ce9c76eb49..4584ddb9eb 100755 --- a/src/SPIN/pair_spin_soc_neel.h +++ b/src/SPIN/pair_spin_soc_neel.h @@ -39,26 +39,21 @@ class PairSpinSocNeel : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_soc_neel(int, int, double, double *, double *, double *,double *, double *); - void compute_soc_mech_neel(int, int, double, double *, double *, double *,double *, double *); + void compute_soc_neel(int, int, double, double rij[3], double fmi[3], double fmj[3],double spi[3], double spj[3]); + void compute_soc_mech_neel(int, int, double, double rij[3], double fi[3], double fj[3],double spi[3], double spj[3]); - int soc_neel_flag; // soc neel flag - int mech_flag; // mech calc. flag + int soc_neel_flag; // soc neel flag + int mech_flag; // mech calc. flag double cut_soc_global; - double **cut_soc_neel; // cutoff distance exchange + double **cut_soc_neel; // cutoff distance exchange protected: int newton_pair_spin; double hbar; - double **K1, **K1_mech; // exchange coeffs Kij - double **K2, **K3; // K1 in eV, K2 adim, K3 in Ang - - double *spi, *spj; // temp. spin vals. in compute - double *fi, *fj; // temp. mech. forces in compute - double *fmi, *fmj; // temp. mag. forces in compute - double *rij; // norm. inter atomic vectors + double **K1, **K1_mech; // exchange coeffs Kij + double **K2, **K3; // K1 in eV, K2 adim, K3 in Ang void allocate(); }; diff --git a/src/atom.cpp b/src/atom.cpp index a847719e7e..86ef309f09 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -98,7 +98,8 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) rho = drho = e = de = cv = NULL; vest = NULL; - // USER-SPIN + // SPIN package + mumag = NULL; sp = fm = NULL; @@ -172,7 +173,8 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) radius_flag = rmass_flag = 0; ellipsoid_flag = line_flag = tri_flag = body_flag = 0; - //Magnetic flags + // magnetic flags + sp_flag = mumag_flag = 0; vfrac_flag = 0; @@ -428,7 +430,8 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix) radius_flag = rmass_flag = 0; ellipsoid_flag = line_flag = tri_flag = body_flag = 0; - //Magnetic flags + // magnetic flags + sp_flag = mumag_flag = 0; vfrac_flag = 0; diff --git a/src/atom.h b/src/atom.h index 8e7f9811ac..285f067e24 100644 --- a/src/atom.h +++ b/src/atom.h @@ -62,6 +62,7 @@ class Atom : protected Pointers { int *ellipsoid,*line,*tri,*body; // SPIN package + double *mumag, **sp; double **fm; From 2bfd30f7d7736679edb097120369549949053f2a Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Dec 2017 09:04:00 -0700 Subject: [PATCH 035/158] Delete in.BFO --- examples/SPIN/in.BFO | 109 ------------------------------------------- 1 file changed, 109 deletions(-) delete mode 100644 examples/SPIN/in.BFO diff --git a/examples/SPIN/in.BFO b/examples/SPIN/in.BFO deleted file mode 100644 index aee3454765..0000000000 --- a/examples/SPIN/in.BFO +++ /dev/null @@ -1,109 +0,0 @@ -################### -#######Init######## -################### - -clear -#setting units to metal (Ang, picosecs, eV, ...): -units metal - -#setting dimension of the system (N=2 or 3): -dimension 3 - -#setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p f - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -#why? -atom_modify map array - -#newton off for pair spin in SEQNEI -#newton off off - -########################### -#######Create atoms######## -########################### - -#Lattice constant of sc Iron atoms of BFO -lattice sc 3.96 - -#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen -#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 17.0 0.0 17.0 0.0 5.0 - -#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. -create_box 1 box - -#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... -#Entries: atom type, -create_atoms 1 box - -#Replicating NxNxN the entire set of atoms -#replicate 1 1 1 - - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. -#Setting mass -mass 1 1.0 -#set group all mass 1.0 -#Setting spins orientation and moment -set group all spin/random 11 2.50 -#set group all spin 2.50 1.0 0.0 0.0 - -#Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 5.7 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 5.7 -0.01575 0.0 1.965 -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 4.0 0.000109 1.0 1.0 1.0 -#Mex10 -pair_coeff * * me 4.0 0.00109 1.0 1.0 1.0 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 0.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all nve/spin mpi - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm -compute mag all compute/spin -fix outmag all ave/time 1 1 500 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_BFO.dat format %20.16g - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 5000 dump_spin_BFO.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 30000 -#run 1 - From 148d26d9436dbd590d90e3acd9b1f0e826caa8f2 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Dec 2017 09:04:20 -0700 Subject: [PATCH 036/158] Delete in.cobalt --- examples/SPIN/in.cobalt | 108 ---------------------------------------- 1 file changed, 108 deletions(-) delete mode 100644 examples/SPIN/in.cobalt diff --git a/examples/SPIN/in.cobalt b/examples/SPIN/in.cobalt deleted file mode 100644 index 9fff327a51..0000000000 --- a/examples/SPIN/in.cobalt +++ /dev/null @@ -1,108 +0,0 @@ -################### -#######Init######## -################### - -clear -#setting units to metal (Ang, picosecs, eV, ...): -units metal - -#setting dimension of the system (N=2 or 3): -dimension 3 - -#setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p p -#boundary f f f - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -#why? -atom_modify map array - -#newton off for pair spin in SEQNEI -#newton off off - -########################### -#######Create atoms######## -########################### - -#Lattice constant of fcc Cobalt -lattice fcc 3.54 -#lattice sc 2.50 - -#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen -#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 5.0 0.0 5.0 0.0 5.0 - -#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. -create_box 1 box - -#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... -#Entries: atom type, -create_atoms 1 box - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. -#Setting mass -mass 1 1.0 -#set group all mass 1.0 -#Setting spins orientation and moment -#set group all spin/random 11 1.72 -set group all spin 1.72 1.0 0.0 0.0 - -#Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 4.0 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -#pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 -pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 0.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -fix 1 all force/spin anisotropy 0.00 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.0 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all integration/spin mpi - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm -compute mag all compute/spin -fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -#run 10000 -run 1 - From 925e647acfbb22ad826d160fc87190af105c7863 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Dec 2017 09:04:24 -0700 Subject: [PATCH 037/158] Commit integ --- src/SPIN/fix_integration_spin.cpp | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 4e7bc961c4..1fd0e25d4c 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -36,7 +36,6 @@ #include "neigh_list.h" #include "pair.h" #include "pair_hybrid.h" -#include "pair_spin.h" #include "pair_spin_exchange.h" #include "pair_spin_me.h" #include "pair_spin_soc_dmi.h" @@ -547,7 +546,7 @@ void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl) sp[i][1] = g[1]; sp[i][2] = g[2]; - // renormalization (may not be necessary) + // renormalization (check if necessary) msq = g[0]*g[0] + g[1]*g[1] + g[2]*g[2]; scale = 1.0/sqrt(msq); From 749336ae1f05dd771bb431e057cf74801ffd885c Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Dec 2017 09:09:25 -0700 Subject: [PATCH 038/158] Delete in.kagome --- examples/SPIN/in.kagome | 126 ---------------------------------------- 1 file changed, 126 deletions(-) delete mode 100644 examples/SPIN/in.kagome diff --git a/examples/SPIN/in.kagome b/examples/SPIN/in.kagome deleted file mode 100644 index c51c35ff73..0000000000 --- a/examples/SPIN/in.kagome +++ /dev/null @@ -1,126 +0,0 @@ -################### -#######Init######## -################### - -clear -#setting units to metal (Ang, picosecs, eV, ...): -units metal - -#setting dimension of the system (N=2 or 3): -dimension 3 - -#setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p p -#boundary f f f - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -#why? -atom_modify map array - -#newton off for pair spin in SEQNEI -#newton off off - -########################### -#######Create atoms######## -########################### - -#Lattice constant of fcc Cobalt -lattice fcc 3.54 -#lattice sc 2.50 - -#Test Kagome -#variable a equal sqrt(3.0)/8.0 -#variable b equal 3.0*sqrt(3.0)/8.0 -#variable c equal sqrt(3.0)/4.0 - -#lattice custom 2.5 a1 1.0 0.0 0.0 & -# a2 0.0 1.0 0.0 & -# a3 0.0 0.0 1.0 & -# basis 0.0 $a 0.0 & -# basis 0.25 $a 0.0 & -# basis 0.375 0.0 0.0 & -# basis 0.25 $b 0.0 & -# basis 0.5 $b 0.0 & -# basis 0.625 $c 0.0 - -#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen -#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 5.0 0.0 5.0 0.0 5.0 - -#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. -create_box 1 box - -#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... -#Entries: atom type, -create_atoms 1 box - -#Replicating NxNxN the entire set of atoms -#replicate 1 1 1 - - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. -#Setting mass -mass 1 1.0 -#set group all mass 1.0 -#Setting spins orientation and moment -#set group all spin/random 11 1.72 -set group all spin 1.72 1.0 0.0 0.0 - -#Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 4.0 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 0.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 1.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all nve/spin mpi - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm -compute mag all compute/spin -fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 2000 -#run 1 - From 1e9d91bd8f4c5efc3779e10292d53c7d2e217924 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Dec 2017 09:09:36 -0700 Subject: [PATCH 039/158] Delete in.co_magnetomech --- examples/SPIN/in.co_magnetomech | 119 -------------------------------- 1 file changed, 119 deletions(-) delete mode 100644 examples/SPIN/in.co_magnetomech diff --git a/examples/SPIN/in.co_magnetomech b/examples/SPIN/in.co_magnetomech deleted file mode 100644 index 78f1e5d128..0000000000 --- a/examples/SPIN/in.co_magnetomech +++ /dev/null @@ -1,119 +0,0 @@ -################### -#######Init######## -################### - -clear -units metal -dimension 3 -boundary p p p -#boundary f f f - -#newton off - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -atom_modify map array - -########################### -#######Create atoms######## -########################### - -lattice fcc 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box - -####################### -#######Settings######## -####################### - -#isolating 1 atom into a group -group single_spin id 10 - -#Setting one or more properties of one or more atoms. -mass 1 58.93 - -#Setting spins orientation and moment -set group all spin/random 31 1.72 -#set group all spin 1.72 0.0 0.0 1.0 -#set group single_spin spin/random 11 1.72 - -velocity all create 200 4928459 rot yes dist gaussian - -#Magneto-mechanic interactions for bulk fcc Cobalt -#pair_style pair/spin/exchange 4.0 -#pair_style eam/alloy -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 - -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co -#pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co - -#pair_style pair/spin 4.0 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -#pair_coeff * * exchange 4.0 -0.0446928 0.003496 1.4885 -#pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 -pair_coeff * * pair/spin/exchange exchange 4.0 -0.0446928 0.003496 1.4885 - -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 - -#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -#pair_coeff * * pair/spin/soc/neel neel 4.0 -0.003330282 0.864159 2.13731 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all integration/spin mpi - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] -variable mag_force equal f_1 - -thermo 10 -#thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal -thermo_style custom step time v_magnorm etotal -thermo_modify format float %20.15g - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 500 dump_VSRSV.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -#run 100 -run 10000 - From 6df54ac3ec4a1505fcae65c2e718fe814f9a5d89 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Dec 2017 09:09:46 -0700 Subject: [PATCH 040/158] Delete in.cobalt_SD --- examples/SPIN/in.cobalt_SD | 126 ------------------------------------- 1 file changed, 126 deletions(-) delete mode 100644 examples/SPIN/in.cobalt_SD diff --git a/examples/SPIN/in.cobalt_SD b/examples/SPIN/in.cobalt_SD deleted file mode 100644 index c51c35ff73..0000000000 --- a/examples/SPIN/in.cobalt_SD +++ /dev/null @@ -1,126 +0,0 @@ -################### -#######Init######## -################### - -clear -#setting units to metal (Ang, picosecs, eV, ...): -units metal - -#setting dimension of the system (N=2 or 3): -dimension 3 - -#setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p p -#boundary f f f - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -#why? -atom_modify map array - -#newton off for pair spin in SEQNEI -#newton off off - -########################### -#######Create atoms######## -########################### - -#Lattice constant of fcc Cobalt -lattice fcc 3.54 -#lattice sc 2.50 - -#Test Kagome -#variable a equal sqrt(3.0)/8.0 -#variable b equal 3.0*sqrt(3.0)/8.0 -#variable c equal sqrt(3.0)/4.0 - -#lattice custom 2.5 a1 1.0 0.0 0.0 & -# a2 0.0 1.0 0.0 & -# a3 0.0 0.0 1.0 & -# basis 0.0 $a 0.0 & -# basis 0.25 $a 0.0 & -# basis 0.375 0.0 0.0 & -# basis 0.25 $b 0.0 & -# basis 0.5 $b 0.0 & -# basis 0.625 $c 0.0 - -#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen -#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 5.0 0.0 5.0 0.0 5.0 - -#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. -create_box 1 box - -#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... -#Entries: atom type, -create_atoms 1 box - -#Replicating NxNxN the entire set of atoms -#replicate 1 1 1 - - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. -#Setting mass -mass 1 1.0 -#set group all mass 1.0 -#Setting spins orientation and moment -#set group all spin/random 11 1.72 -set group all spin 1.72 1.0 0.0 0.0 - -#Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 4.0 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 0.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 1.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all nve/spin mpi - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm -compute mag all compute/spin -fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 2000 -#run 1 - From 5fe0b0a2cc85608b33dec912eea74ce20eec712f Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 4 Dec 2017 09:10:01 -0700 Subject: [PATCH 041/158] Delete in.cobalt_dev --- examples/SPIN/in.cobalt_dev | 126 ------------------------------------ 1 file changed, 126 deletions(-) delete mode 100644 examples/SPIN/in.cobalt_dev diff --git a/examples/SPIN/in.cobalt_dev b/examples/SPIN/in.cobalt_dev deleted file mode 100644 index c51c35ff73..0000000000 --- a/examples/SPIN/in.cobalt_dev +++ /dev/null @@ -1,126 +0,0 @@ -################### -#######Init######## -################### - -clear -#setting units to metal (Ang, picosecs, eV, ...): -units metal - -#setting dimension of the system (N=2 or 3): -dimension 3 - -#setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p p -#boundary f f f - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -#why? -atom_modify map array - -#newton off for pair spin in SEQNEI -#newton off off - -########################### -#######Create atoms######## -########################### - -#Lattice constant of fcc Cobalt -lattice fcc 3.54 -#lattice sc 2.50 - -#Test Kagome -#variable a equal sqrt(3.0)/8.0 -#variable b equal 3.0*sqrt(3.0)/8.0 -#variable c equal sqrt(3.0)/4.0 - -#lattice custom 2.5 a1 1.0 0.0 0.0 & -# a2 0.0 1.0 0.0 & -# a3 0.0 0.0 1.0 & -# basis 0.0 $a 0.0 & -# basis 0.25 $a 0.0 & -# basis 0.375 0.0 0.0 & -# basis 0.25 $b 0.0 & -# basis 0.5 $b 0.0 & -# basis 0.625 $c 0.0 - -#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen -#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 5.0 0.0 5.0 0.0 5.0 - -#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. -create_box 1 box - -#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... -#Entries: atom type, -create_atoms 1 box - -#Replicating NxNxN the entire set of atoms -#replicate 1 1 1 - - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. -#Setting mass -mass 1 1.0 -#set group all mass 1.0 -#Setting spins orientation and moment -#set group all spin/random 11 1.72 -set group all spin 1.72 1.0 0.0 0.0 - -#Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 4.0 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 0.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 1.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all nve/spin mpi - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm -compute mag all compute/spin -fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 2000 -#run 1 - From ab200cff062c4f913abed863bf8a7bc94b53b502 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 9 Jan 2018 09:48:15 -0700 Subject: [PATCH 042/158] - linked list in the integration algorithm - new version of the coord2sector function - possible to read_data a spin .data file --- examples/SPIN/Norm_randXY_8x8x32.data | 8207 +++++++++++++++++++++++++ examples/SPIN/in.spin.cobalt | 30 +- examples/SPIN/in.spin.read_data | 88 + examples/SPIN/in.spin.restart | 109 + examples/SPIN/vmd_nano.vmd | 79 + src/SPIN/atom_vec_spin.cpp | 2 +- src/SPIN/fix_integration_spin.cpp | 216 +- src/SPIN/fix_integration_spin.h | 17 +- src/SPIN/pair_spin_exchange.cpp | 73 +- src/SPIN/pair_spin_exchange.h | 7 +- src/SPIN/pair_spin_soc_dmi.cpp | 91 +- src/SPIN/pair_spin_soc_dmi.h | 9 +- src/SPIN/pair_spin_soc_neel.cpp | 123 +- src/SPIN/pair_spin_soc_neel.h | 8 +- src/atom.h | 1 + 15 files changed, 8791 insertions(+), 269 deletions(-) create mode 100644 examples/SPIN/Norm_randXY_8x8x32.data create mode 100644 examples/SPIN/in.spin.read_data create mode 100644 examples/SPIN/in.spin.restart create mode 100644 examples/SPIN/vmd_nano.vmd diff --git a/examples/SPIN/Norm_randXY_8x8x32.data b/examples/SPIN/Norm_randXY_8x8x32.data new file mode 100644 index 0000000000..d239bb6ca0 --- /dev/null +++ b/examples/SPIN/Norm_randXY_8x8x32.data @@ -0,0 +1,8207 @@ +LAMMPS data file via write_data, version 4 May 2017, timestep = 0 + +8192 atoms +1 atom types + +0.0000000000000000e+00 2.8320000000000000e+01 xlo xhi +0.0000000000000000e+00 2.8320000000000000e+01 ylo yhi +0.0000000000000000e+00 1.1328000000000000e+02 zlo zhi + +Masses + +1 58.93 + +Atoms # spin + +1 1 1.72 0.0 0.0 0.0 0.52887 -0.848703 1.0 +2 1 1.72 1.77 1.77 0.0 -0.745115 -0.666936 1.0 +3 1 1.72 1.77 0.0 1.77 -0.989437 -0.144964 1.0 +4 1 1.72 0.0 1.77 1.77 0.999926 -0.0121449 1.0 +5 1 1.72 3.54 0.0 0.0 0.377063 -0.926188 1.0 +6 1 1.72 5.31 1.77 0.0 0.412944 0.910756 1.0 +7 1 1.72 5.31 0.0 1.77 -0.999979 0.00650985 1.0 +8 1 1.72 3.54 1.77 1.77 0.535453 -0.844565 1.0 +9 1 1.72 7.0799999 0.0 0.0 -0.986135 0.165942 1.0 +10 1 1.72 8.8500004 1.77 0.0 -0.37352 -0.927622 1.0 +11 1 1.72 8.8500004 0.0 1.77 -0.926878 0.375363 1.0 +12 1 1.72 7.0799999 1.77 1.77 -0.690063 -0.72375 1.0 +13 1 1.72 10.6199999 0.0 0.0 -0.7204 -0.693559 1.0 +14 1 1.72 12.3900004 1.77 0.0 -0.832046 -0.554707 1.0 +15 1 1.72 12.3900004 0.0 1.77 0.23719 0.971463 1.0 +16 1 1.72 10.6199999 1.77 1.77 0.456617 -0.889663 1.0 +17 1 1.72 14.1599999 0.0 0.0 -0.661715 0.749755 1.0 +18 1 1.72 15.9300004 1.77 0.0 -0.847309 -0.531099 1.0 +19 1 1.72 15.9300004 0.0 1.77 -0.956536 0.291614 1.0 +20 1 1.72 14.1599999 1.77 1.77 -0.770778 -0.637104 1.0 +21 1 1.72 17.7000008 0.0 0.0 -0.896558 -0.442927 1.0 +22 1 1.72 19.4699993 1.77 0.0 0.557673 0.830061 1.0 +23 1 1.72 19.4699993 0.0 1.77 0.983224 0.182403 1.0 +24 1 1.72 17.7000008 1.77 1.77 -0.939201 0.343368 1.0 +25 1 1.72 21.2399998 0.0 0.0 0.894393 0.447281 1.0 +26 1 1.72 23.0100002 1.77 0.0 0.484661 0.874702 1.0 +27 1 1.72 23.0100002 0.0 1.77 0.525609 -0.850726 1.0 +28 1 1.72 21.2399998 1.77 1.77 0.551899 0.833911 1.0 +29 1 1.72 24.7800007 0.0 0.0 -0.307979 0.951393 1.0 +30 1 1.72 26.5499993 1.77 0.0 -0.993353 -0.115107 1.0 +31 1 1.72 26.5499993 0.0 1.77 0.786777 -0.617237 1.0 +32 1 1.72 24.7800007 1.77 1.77 -0.646691 0.762752 1.0 +33 1 1.72 0.0 3.54 0.0 0.119106 -0.992881 1.0 +34 1 1.72 1.77 5.31 0.0 0.719383 0.694614 1.0 +35 1 1.72 1.77 3.54 1.77 -0.704699 0.709506 1.0 +36 1 1.72 0.0 5.31 1.77 0.795511 -0.605939 1.0 +37 1 1.72 3.54 3.54 0.0 -0.97 -0.243107 1.0 +38 1 1.72 5.31 5.31 0.0 0.976076 0.217428 1.0 +39 1 1.72 5.31 3.54 1.77 0.735471 -0.677556 1.0 +40 1 1.72 3.54 5.31 1.77 -0.319137 -0.947708 1.0 +41 1 1.72 7.0799999 3.54 0.0 -0.610942 0.791675 1.0 +42 1 1.72 8.8500004 5.31 0.0 -0.679543 0.733635 1.0 +43 1 1.72 8.8500004 3.54 1.77 0.983607 -0.180324 1.0 +44 1 1.72 7.0799999 5.31 1.77 -0.217118 -0.976145 1.0 +45 1 1.72 10.6199999 3.54 0.0 -0.997762 0.0668716 1.0 +46 1 1.72 12.3900004 5.31 0.0 0.275194 -0.961389 1.0 +47 1 1.72 12.3900004 3.54 1.77 -0.828419 -0.560108 1.0 +48 1 1.72 10.6199999 5.31 1.77 0.118246 -0.992984 1.0 +49 1 1.72 14.1599999 3.54 0.0 0.737418 0.675437 1.0 +50 1 1.72 15.9300004 5.31 0.0 0.723539 -0.690283 1.0 +51 1 1.72 15.9300004 3.54 1.77 0.445177 0.895443 1.0 +52 1 1.72 14.1599999 5.31 1.77 -0.0224847 -0.999747 1.0 +53 1 1.72 17.7000008 3.54 0.0 -0.0340097 0.999422 1.0 +54 1 1.72 19.4699993 5.31 0.0 -0.842076 -0.539358 1.0 +55 1 1.72 19.4699993 3.54 1.77 0.628732 -0.777622 1.0 +56 1 1.72 17.7000008 5.31 1.77 -0.710873 -0.70332 1.0 +57 1 1.72 21.2399998 3.54 0.0 -0.997492 0.0707798 1.0 +58 1 1.72 23.0100002 5.31 0.0 -0.643338 -0.765582 1.0 +59 1 1.72 23.0100002 3.54 1.77 -0.891542 0.452938 1.0 +60 1 1.72 21.2399998 5.31 1.77 -0.576343 -0.817208 1.0 +61 1 1.72 24.7800007 3.54 0.0 0.915658 -0.401959 1.0 +62 1 1.72 26.5499993 5.31 0.0 -0.674018 -0.738715 1.0 +63 1 1.72 26.5499993 3.54 1.77 -0.92775 -0.373203 1.0 +64 1 1.72 24.7800007 5.31 1.77 -0.336441 0.941705 1.0 +65 1 1.72 0.0 7.0799999 0.0 0.499974 0.86604 1.0 +66 1 1.72 1.77 8.8500004 0.0 -0.582403 0.8129 1.0 +67 1 1.72 1.77 7.0799999 1.77 0.46326 -0.886222 1.0 +68 1 1.72 0.0 8.8500004 1.77 0.812676 -0.582716 1.0 +69 1 1.72 3.54 7.0799999 0.0 0.572515 0.819894 1.0 +70 1 1.72 5.31 8.8500004 0.0 -0.765807 -0.64307 1.0 +71 1 1.72 5.31 7.0799999 1.77 0.474871 0.880056 1.0 +72 1 1.72 3.54 8.8500004 1.77 -0.975682 -0.219192 1.0 +73 1 1.72 7.0799999 7.0799999 0.0 -0.810957 0.585105 1.0 +74 1 1.72 8.8500004 8.8500004 0.0 -0.877575 0.479439 1.0 +75 1 1.72 8.8500004 7.0799999 1.77 0.824057 -0.566506 1.0 +76 1 1.72 7.0799999 8.8500004 1.77 0.297271 0.954793 1.0 +77 1 1.72 10.6199999 7.0799999 0.0 -0.681778 -0.731559 1.0 +78 1 1.72 12.3900004 8.8500004 0.0 -0.76147 0.6482 1.0 +79 1 1.72 12.3900004 7.0799999 1.77 -0.486873 0.873473 1.0 +80 1 1.72 10.6199999 8.8500004 1.77 0.00912428 -0.999958 1.0 +81 1 1.72 14.1599999 7.0799999 0.0 0.713557 0.700597 1.0 +82 1 1.72 15.9300004 8.8500004 0.0 0.868807 -0.495151 1.0 +83 1 1.72 15.9300004 7.0799999 1.77 -1 -0.000534854 1.0 +84 1 1.72 14.1599999 8.8500004 1.77 -0.574785 0.818304 1.0 +85 1 1.72 17.7000008 7.0799999 0.0 0.989393 0.145267 1.0 +86 1 1.72 19.4699993 8.8500004 0.0 -0.999806 -0.0197183 1.0 +87 1 1.72 19.4699993 7.0799999 1.77 0.4586 -0.888643 1.0 +88 1 1.72 17.7000008 8.8500004 1.77 -0.883298 -0.468811 1.0 +89 1 1.72 21.2399998 7.0799999 0.0 -0.824627 0.565677 1.0 +90 1 1.72 23.0100002 8.8500004 0.0 -0.832761 0.553633 1.0 +91 1 1.72 23.0100002 7.0799999 1.77 -0.619129 -0.78529 1.0 +92 1 1.72 21.2399998 8.8500004 1.77 -0.146701 -0.989181 1.0 +93 1 1.72 24.7800007 7.0799999 0.0 -0.730554 0.682855 1.0 +94 1 1.72 26.5499993 8.8500004 0.0 -0.969609 -0.244661 1.0 +95 1 1.72 26.5499993 7.0799999 1.77 0.833097 0.553128 1.0 +96 1 1.72 24.7800007 8.8500004 1.77 -0.236089 0.971731 1.0 +97 1 1.72 0.0 10.6199999 0.0 -0.367374 -0.930073 1.0 +98 1 1.72 1.77 12.3900004 0.0 0.881557 -0.472078 1.0 +99 1 1.72 1.77 10.6199999 1.77 0.532092 -0.846686 1.0 +100 1 1.72 0.0 12.3900004 1.77 0.214293 -0.976769 1.0 +101 1 1.72 3.54 10.6199999 0.0 0.952842 0.303466 1.0 +102 1 1.72 5.31 12.3900004 0.0 0.704914 0.709293 1.0 +103 1 1.72 5.31 10.6199999 1.77 -0.379284 0.92528 1.0 +104 1 1.72 3.54 12.3900004 1.77 0.474349 0.880337 1.0 +105 1 1.72 7.0799999 10.6199999 0.0 -0.617116 0.786872 1.0 +106 1 1.72 8.8500004 12.3900004 0.0 -0.999836 0.0181093 1.0 +107 1 1.72 8.8500004 10.6199999 1.77 0.0846455 0.996411 1.0 +108 1 1.72 7.0799999 12.3900004 1.77 0.857559 0.514386 1.0 +109 1 1.72 10.6199999 10.6199999 0.0 0.567582 0.823317 1.0 +110 1 1.72 12.3900004 12.3900004 0.0 -0.966803 0.255521 1.0 +111 1 1.72 12.3900004 10.6199999 1.77 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1.0 +8192 1 1.72 24.7800007 26.5499993 111.5100022 -0.746316 -0.665592 1.0 diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt index 8147aad5fc..cb64c65f5c 100644 --- a/examples/SPIN/in.spin.cobalt +++ b/examples/SPIN/in.spin.cobalt @@ -6,7 +6,7 @@ clear units metal dimension 3 boundary p p p -#boundary f f f +#boundary p p f #newton off @@ -48,39 +48,42 @@ velocity all create 200 4928459 rot yes dist gaussian #pair_style pair/spin/exchange 4.0 #pair_style eam/alloy #pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co -#pair_style pair/spin 4.0 +#pair_style pair/spin/exchange 4.0 #type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) #pair_coeff * * exchange 4.0 -0.0446928 0.003496 1.4885 #pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 -pair_coeff * * pair/spin/exchange exchange 4.0 -0.0446928 0.003496 1.4885 +#pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) #pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 #type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -#pair_coeff * * pair/spin/soc/neel neel 4.0 -0.003330282 0.864159 2.13731 +#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 +pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 +#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0 0.864159 2.13731 #Define a skin distance, update neigh list every -#neighbor 1.0 bin +#neighbor 0.1 bin #neigh_modify every 10 check yes delay 20 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +neighbor 0.1 bin +neigh_modify every 1 check no delay 0 #Magnetic field fix #Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 +#fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.0 0.0 21 +#fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix fix 3 all integration/spin mpi @@ -105,16 +108,17 @@ variable magnorm equal c_out_mag[5] variable emag equal c_out_mag[6] variable tmag equal c_out_mag[7] variable mag_force equal f_1 +#variable test equal etotal-0.5*c_out_mag[6] thermo 10 #thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal -thermo_style custom step time v_tmag v_magz v_magnorm etotal +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g #Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 500 dump_VSRSV.lammpstrj type x y z spx spy spz +dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -#run 100 +#run 1 run 10000 diff --git a/examples/SPIN/in.spin.read_data b/examples/SPIN/in.spin.read_data new file mode 100644 index 0000000000..81d654ad5b --- /dev/null +++ b/examples/SPIN/in.spin.read_data @@ -0,0 +1,88 @@ +################### +#######Init######## +################### + +clear +units metal +dimension 3 +boundary p p p +#boundary f f f + +#setting atom_style to spin: +atom_style spin + +atom_modify map array + +########################### +#######Create atoms######## +########################### + +read_data ../examples/SPIN/Norm_randXY_8x8x32_test.data + +####################### +#######Settings######## +####################### + +#Setting one or more properties of one or more atoms. +mass 1 58.93 + +#velocity all create 200 4928459 rot yes dist gaussian + +#Magneto-mechanic interactions for bulk fcc Cobalt +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 + +# cobalt eam potential +pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co + +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) +pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 + +#Define a skin distance, update neigh list every +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +#Magnetic field fix +#Type | Intensity (T or eV) | Direction +fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 + +#Fix Langevin spins (merging damping and temperature) +#Temp | Alpha_trans | Alpha_long | Seed +fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all integration/spin serial + +#Setting the timestep for the simulation (in ps) +timestep 0.0001 + +################## +#######run######## +################## + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[4] +variable magnorm equal c_out_mag[5] +variable emag equal c_out_mag[6] +variable tmag equal c_out_mag[7] +variable mag_force equal f_1 + +thermo 10 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +run 10 +#run 10000 + diff --git a/examples/SPIN/in.spin.restart b/examples/SPIN/in.spin.restart new file mode 100644 index 0000000000..bd9e0716e9 --- /dev/null +++ b/examples/SPIN/in.spin.restart @@ -0,0 +1,109 @@ +################### +#######Init######## +################### + +clear +units metal +dimension 3 +boundary p p p +#boundary f f f + +#newton off + +#setting atom_style to spin: +atom_style spin + +#Define sort for paramagnetic simulations (if no pair interaction) +#atom_modify sort 1000 4.0 + +atom_modify map array + +########################### +#######Create atoms######## +########################### + +lattice fcc 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +#create_atoms 1 box + +#read_dump dump_cobalt.lammpstrj 500 x y z vx vy vz box yes +read_dump ../examples/SPIN/Norm_randXY_8x8x32.dump 0 x y z box yes + +create_atoms 1 box + +####################### +#######Settings######## +####################### + +#isolating 1 atom into a group +group single_spin id 10 + +#Setting one or more properties of one or more atoms. +mass 1 58.93 + +#Setting spins orientation and moment +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 +set group single_spin spin/random 11 1.72 + +velocity all create 200 4928459 rot yes dist gaussian + +#Magneto-mechanic interactions for bulk fcc Cobalt +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 + +# cobalt eam potential +pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co + +#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) +pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 + +#Define a skin distance, update neigh list every +#neighbor 1.0 bin +#neigh_modify every 10 check yes delay 20 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +#Magnetic field fix +#Type | Intensity (T or eV) | Direction +fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 + +#Fix Langevin spins (merging damping and temperature) +#Temp | Alpha_trans | Alpha_long | Seed +fix 2 all langevin/spin 0.0 0.0 0.0 21 + +#Magnetic integration fix +fix 3 all integration/spin serial + +#Setting the timestep for the simulation (in ps) +timestep 0.0001 + +################## +#######run######## +################## + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[4] +variable magnorm equal c_out_mag[5] +variable emag equal c_out_mag[6] +variable tmag equal c_out_mag[7] +variable mag_force equal f_1 + +thermo 10 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +#Dump the positions and spin directions of magnetic particles (vmd format) +dump 1 all custom 20 dump.lammpstrj type x y z spx spy spz + +#Running the simulations for N timesteps +run 100 +#run 10000 + diff --git a/examples/SPIN/vmd_nano.vmd b/examples/SPIN/vmd_nano.vmd new file mode 100644 index 0000000000..f9e3454270 --- /dev/null +++ b/examples/SPIN/vmd_nano.vmd @@ -0,0 +1,79 @@ +proc vmd_draw_arrow {mol start end} { + set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] + graphics $mol cylinder $start $middle radius 0.05 + graphics $mol cone $middle $end radius 0.01 color 3 +} + +proc vmd_draw_vector {args} { + set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} + # defaults + set scale 2.0 + set res 50 + set radius 0.1 + set filled yes + + if {[llength $args] < 3} { + error "wrong # args: should be $usage" + } + set mol [lindex $args 0] + set center [lindex $args 1] + set vector [lindex $args 2] + if {[llength $center] != 3 || [llength $vector] != 3} { + error "wrong type of args: should be $usage" + } + + foreach {flag value} [lrange $args 3 end] { + switch -glob $flag { + scale {set scale $value} + res* {set res $value} + rad* {set radius $value} + fill* {set filled $value} + default {error "unknown option '$flag': should be $usage" } + } + } + + set vechalf [vecscale [expr $scale * 0.5] $vector] + return [list \ + [graphics $mol color yellow]\ + [graphics $mol cylinder [vecsub $center $vechalf]\ + [vecadd $center [vecscale 0.7 $vechalf]] \ + radius $radius resolution $res filled $filled] \ + [graphics $mol color orange]\ + [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ + [vecadd $center $vechalf] radius [expr $radius * 2.5] \ + resolution $res]] +} + +proc vmd_draw_spin {args} { + global molid + graphics $molid delete all + set frame [molinfo $molid get frame] + set natoms [molinfo $molid get numatoms] + for {set i 0} {$i < $natoms} {incr i} { + set sel [atomselect top "index $i"] +# set sel [atomselect top "index 1200"] + set coords [lindex [$sel get {x y z}] $molid] + set velocities [lindex [$sel get {vx vy vz}] $molid] + draw vector $coords $velocities + set uvx [lindex [$sel get {vx}] $molid] + set uvy [lindex [$sel get {vy}] $molid] + set uvz [lindex [$sel get {vz}] $molid] + $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] + $sel set user $uvy + #draw vector $coords {0.0 uvy 0.0} + } + #pbc box -color 3 +} + +proc enable_trace {} { + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin + } + +set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +scale by 0.5 +animate style Loop +enable_trace + + + diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 8edf8211ca..3f0f9e02bc 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -45,7 +45,7 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) size_reverse = 6; size_border = 11; size_velocity = 3; - size_data_atom = 10; // to check later + size_data_atom = 9; // to check later size_data_vel = 4; xcol_data = 4; diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 1fd0e25d4c..69ed8ed0e8 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -55,7 +55,8 @@ enum{NONE,SPIN}; FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), - rsec(NULL), k(NULL), adv_list(NULL), + rsec(NULL), stack_head(NULL), stack_foot(NULL), + backward_stacks(NULL), forward_stacks(NULL), lockpairspinexchange(NULL), lockpairspinsocneel(NULL), lockforcespin(NULL), locklangevinspin(NULL) { @@ -82,7 +83,8 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); magpair_flag = 0; - exch_flag = soc_flag = 0; + exch_flag = 0; + soc_neel_flag = soc_dmi_flag = 0; magforce_flag = 0; zeeman_flag = aniso_flag = 0; maglangevin_flag = 0; @@ -91,12 +93,15 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : } /* ---------------------------------------------------------------------- */ + FixIntegrationSpin::~FixIntegrationSpin() { - memory->destroy(k); - memory->destroy(adv_list); - + memory->destroy(rsec); + memory->destroy(stack_head); + memory->destroy(stack_foot); + memory->destroy(forward_stacks); + memory->destroy(backward_stacks); } @@ -106,6 +111,7 @@ int FixIntegrationSpin::setmask() { int mask = 0; mask |= INITIAL_INTEGRATE; + mask |= PRE_NEIGHBOR; mask |= FINAL_INTEGRATE; return mask; } @@ -126,8 +132,11 @@ void FixIntegrationSpin::init() exch_flag = 1; lockpairspinexchange = (PairSpinExchange *) force->pair; } else if (strstr(force->pair_style,"pair/spin/soc/neel")) { - soc_flag = 1; + soc_neel_flag = 1; lockpairspinsocneel = (PairSpinSocNeel *) force->pair; + } else if (strstr(force->pair_style,"pair/spin/soc/dmi")) { + soc_dmi_flag = 1; + lockpairspinsocdmi = (PairSpinSocDmi *) force->pair; } else if (strstr(force->pair_style,"hybrid/overlay")) { PairHybrid *lockhybrid = (PairHybrid *) force->pair; int nhybrid_styles = lockhybrid->nstyles; @@ -137,8 +146,11 @@ void FixIntegrationSpin::init() exch_flag = 1; lockpairspinexchange = (PairSpinExchange *) lockhybrid->styles[ipair]; } else if (strstr(lockhybrid->keywords[ipair],"pair/spin/soc/neel")) { - soc_flag = 1; + soc_neel_flag = 1; lockpairspinsocneel = (PairSpinSocNeel *) lockhybrid->styles[ipair]; + } else if (strstr(lockhybrid->keywords[ipair],"pair/spin/soc/dmi")) { + soc_dmi_flag = 1; + lockpairspinsocdmi = (PairSpinSocDmi *) lockhybrid->styles[ipair]; } } } else error->all(FLERR,"Illegal fix integration/spin command"); @@ -179,8 +191,10 @@ void FixIntegrationSpin::init() // grow tables for k and adv_list - k = memory->grow(k,nsectors,"integration/spin:k"); - adv_list = memory->grow(adv_list,nsectors,atom->nmax,"integration/spin:adv_list"); + stack_head = memory->grow(stack_head,nsectors,"integration/spin:stack_head"); + stack_foot = memory->grow(stack_foot,nsectors,"integration/spin:stack_foot"); + forward_stacks = memory->grow(forward_stacks,atom->nmax,"integration/spin:forward_stacks"); + backward_stacks = memory->grow(backward_stacks,atom->nmax,"integration/spin:backward_stacks"); } @@ -189,7 +203,6 @@ void FixIntegrationSpin::init() void FixIntegrationSpin::initial_integrate(int vflag) { double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; - double xi[3]; double spi[3], fmi[3]; double **x = atom->x; @@ -216,55 +229,37 @@ void FixIntegrationSpin::initial_integrate(int vflag) } } - // grow/shrink adv_list table to nlocal - // init. tables for mpi-sector storage - - int p; - adv_list = memory->grow(adv_list,nsectors,nlocal,"integration/spin:adv_list"); - for (int j = 0; j < nsectors; j++) { - k[j] = 0; - for (int i = 0; i < nlocal; i++) { - adv_list[j][i] = 0; - } - } - // update half s for all atoms if (extra == SPIN) { if (mpi_flag) { // mpi seq. update - int nseci; for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal comm->forward_comm(); - k[j] = 0; - for (int i = 0; i < nlocal; i++) { - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - nseci = coords2sector(xi); - if (j != nseci) continue; + int i = stack_foot[j]; + while (i >= 0) { ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts); - adv_list[j][k[j]] = i; - k[j]++; - } + i = forward_stacks[i]; + } } - for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal - comm->forward_comm(); - for (int i = k[j]-1; i >= 0; i--) { - p = adv_list[j][i]; - ComputeInteractionsSpin(p); - AdvanceSingleSpin(p,dts); - } + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal + comm->forward_comm(); + int i = stack_head[j]; + while (i >= 0) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts); + i = backward_stacks[i]; + } } } else if (mpi_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms - for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal + for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal-1 ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts); } ComputeInteractionsSpin(nlocal-1); AdvanceSingleSpin(nlocal-1,2.0*dts); // advance half s for 1 - for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal + for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal-1 ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts); } @@ -287,48 +282,94 @@ void FixIntegrationSpin::initial_integrate(int vflag) if (extra == SPIN) { if (mpi_flag) { // mpi seq. update - int nseci; for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal - comm->forward_comm(); - for (int i = 0; i < k[j]; i++) { - p = adv_list[j][i]; - ComputeInteractionsSpin(p); - AdvanceSingleSpin(p,dts); - } + comm->forward_comm(); + int i = stack_foot[j]; + while (i >= 0) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts); + i = forward_stacks[i]; + } } for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); - for (int i = k[j]-1; i >= 0; i--) { - p = adv_list[j][i]; - ComputeInteractionsSpin(p); - AdvanceSingleSpin(p,dts); - } + int i = stack_head[j]; + while (i >= 0) { + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i,dts); + i = backward_stacks[i]; + } } } else if (mpi_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms - for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal + for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal-1 ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts); } ComputeInteractionsSpin(nlocal-1); AdvanceSingleSpin(nlocal-1,2.0*dts); // advance half s for 1 - for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal + for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal-1 ComputeInteractionsSpin(i); AdvanceSingleSpin(i,dts); } } else error->all(FLERR,"Illegal fix integration/spin command"); } +} + +/* ---------------------------------------------------------------------- + setup pre_neighbor() +---------------------------------------------------------------------- */ + +void FixIntegrationSpin::setup_pre_neighbor() +{ + pre_neighbor(); +} + +/* ---------------------------------------------------------------------- + store in two linked lists the advance order of the spins +---------------------------------------------------------------------- */ + +void FixIntegrationSpin::pre_neighbor() +{ + double **x = atom->x; + int nlocal = atom->nlocal; + + for (int j = 0; j < nsectors; j++) { + stack_head[j] = -1; + stack_foot[j] = -1; + } + + int nseci; + for (int j = 0; j < nsectors; j++) { // stacking backward order + for (int i = 0; i < nlocal; i++) { + nseci = coords2sector(x[i]); + if (j != nseci) continue; + backward_stacks[i] = stack_head[j]; + stack_head[j] = i; + } + } + for (int j = nsectors-1; j >= 0; j--) { // stacking forward order + for (int i = nlocal-1; i >= 0; i--) { + nseci = coords2sector(x[i]); + if (j != nseci) continue; + forward_stacks[i] = stack_foot[j]; + stack_foot[j] = i; + } + } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + compute the magnetic force for the spin ii +---------------------------------------------------------------------- */ + void FixIntegrationSpin::ComputeInteractionsSpin(int ii) { const int nlocal = atom->nlocal; - double xi[3], rij[3]; + double xi[3], rij[3], eij[3]; double spi[3], spj[3]; - double fmi[3], fmj[3]; + double fmi[3]; int i,j,jj,inum,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; @@ -338,7 +379,7 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) int *type = atom->type; const int newton_pair = force->newton_pair; - // add test here + // add test here (only exchange quantities here) if (exch_flag) { inum = lockpairspinexchange->list->inum; ilist = lockpairspinexchange->list->ilist; @@ -366,7 +407,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) xi[1] = x[i][1]; xi[2] = x[i][2]; fmi[0] = fmi[1] = fmi[2] = 0.0; - fmj[0] = fmj[1] = fmj[2] = 0.0; jlist = firstneigh[i]; jnum = numneigh[i]; @@ -383,31 +423,41 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) spj[1] = sp[j][1]; spj[2] = sp[j][2]; - rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); - rij[0] *= inorm; - rij[1] *= inorm; - rij[2] *= inorm; temp_cut = 0.0; if (exch_flag) { // exchange temp_cut = lockpairspinexchange->cut_spin_exchange[itype][jtype]; cut_2 = temp_cut*temp_cut; - if (rsq <= cut_2) { - lockpairspinexchange->compute_exchange(i,j,rsq,fmi,fmj,spi,spj); + if (rsq <= cut_2) { + lockpairspinexchange->compute_exchange(i,j,rsq,fmi,spi,spj); } } - if (soc_flag) { // soc + if (soc_neel_flag) { // soc_neel temp_cut = lockpairspinsocneel->cut_soc_neel[itype][jtype]; cut_2 = temp_cut*temp_cut; if (rsq <= cut_2) { - //lockpairspinsocneel->compute_soc_neel(i,j,rsq,rij,fmi,fmj,spi,spj); + eij[0] = rij[0]*inorm; + eij[1] = rij[1]*inorm; + eij[2] = rij[2]*inorm; + lockpairspinsocneel->compute_soc_neel(i,j,rsq,eij,fmi,spi,spj); + } + } + + if (soc_dmi_flag) { // soc_dmi + temp_cut = lockpairspinsocdmi->cut_soc_dmi[itype][jtype]; + cut_2 = temp_cut*temp_cut; + if (rsq <= cut_2) { + eij[0] = rij[0]*inorm; + eij[1] = rij[1]*inorm; + eij[2] = rij[2]*inorm; + lockpairspinsocdmi->compute_soc_dmi(i,j,fmi,spi,spj); } } @@ -431,7 +481,7 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) } } - // replace the magnethic force i by its new value + // replace the magnetic force fm[i] by its new value fm[i][0] = fmi[0]; fm[i][1] = fmi[1]; @@ -439,7 +489,10 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + divide each domain into sectors +---------------------------------------------------------------------- */ + void FixIntegrationSpin::sectoring() { int sec[3]; @@ -482,9 +535,11 @@ void FixIntegrationSpin::sectoring() } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + define sector for an atom at a position x[i] +---------------------------------------------------------------------- */ -int FixIntegrationSpin::coords2sector(double x[3]) +int FixIntegrationSpin::coords2sector(double *x) { int nseci; int seci[3]; @@ -494,6 +549,8 @@ int FixIntegrationSpin::coords2sector(double x[3]) sublo[dim]=sublotmp[dim]; } +//#define M1 +#if defined M1 double rix = (x[0] - sublo[0])/rsec[0]; double riy = (x[1] - sublo[1])/rsec[1]; double riz = (x[2] - sublo[2])/rsec[2]; @@ -501,14 +558,23 @@ int FixIntegrationSpin::coords2sector(double x[3]) seci[0] = static_cast(rix); seci[1] = static_cast(riy); seci[2] = static_cast(riz); +#endif + +#define M2 +#if defined M2 + seci[0] = x[0] > (sublo[0] + rsec[0]); + seci[1] = x[1] > (sublo[1] + rsec[1]); + seci[2] = x[2] > (sublo[2] + rsec[2]); +#endif nseci = (seci[0] + 2*seci[1] + 4*seci[2]); return nseci; } - -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + advance the spin i of a timestep dtl +---------------------------------------------------------------------- */ void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl) { diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index dfeef599a3..727b5c89c6 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -38,7 +38,10 @@ class FixIntegrationSpin : public Fix { void AdvanceSingleSpin(int, double); void sectoring(); // sectoring operation functions - int coords2sector(double x[3]); + int coords2sector(double *); + + void setup_pre_neighbor(); + void pre_neighbor(); protected: int extra, mpi_flag; @@ -46,7 +49,8 @@ class FixIntegrationSpin : public Fix { double dtv,dtf,dts; // velocity, force, and spin timesteps int magpair_flag; // magnetic pair flags - int soc_flag, exch_flag; + int exch_flag; + int soc_neel_flag, soc_dmi_flag; int magforce_flag; // magnetic force flags int zeeman_flag, aniso_flag; int maglangevin_flag; // magnetic langevin flags @@ -57,12 +61,19 @@ class FixIntegrationSpin : public Fix { class PairHybrid *lockhybrid; class PairSpinExchange *lockpairspinexchange; class PairSpinSocNeel *lockpairspinsocneel; + class PairSpinSocDmi *lockpairspinsocdmi; class FixForceSpin *lockforcespin; class FixLangevinSpin *locklangevinspin; int nsectors; // sectoring variables double *rsec; - int *k, **adv_list; + + // stacking variables for sectoring algorithm + + int *stack_head; // index of first atom in backward_stacks + int *stack_foot; // index of first atom in forward_stacks + int *backward_stacks; // index of next atom in backward stack + int *forward_stacks; // index of next atom in forward stack }; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 9080fce51d..e16f3e6d31 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -42,9 +42,6 @@ PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : Pair(lmp) { hbar = force->hplanck/MY_2PI; - newton_pair_spin = 0; // no newton pair for now => to be corrected - // newton_pair = 0; - single_enable = 0; exch_flag = 0; exch_mech_flag = 0; @@ -77,7 +74,6 @@ void PairSpinExchange::compute(int eflag, int vflag) double evdwl,ecoul; double xi[3], rij[3]; double fi[3], fmi[3]; - double fj[3], fmj[3]; double cut_ex_2,cut_spin_exchange_global2; double rsq,rd,inorm; int *ilist,*jlist,*numneigh,**firstneigh; @@ -129,9 +125,7 @@ void PairSpinExchange::compute(int eflag, int vflag) evdwl = 0.0; fi[0] = fi[1] = fi[2] = 0.0; - fj[0] = fj[1] = fj[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; - fmj[0] = fmj[1] = fmj[2] = 0.0; rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; @@ -150,8 +144,8 @@ void PairSpinExchange::compute(int eflag, int vflag) if (exch_flag) { cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; if (rsq <= cut_ex_2) { - compute_exchange(i,j,rsq,fmi,fmj,spi,spj); - compute_exchange_mech(i,j,rsq,rij,fi,fj,spi,spj); + compute_exchange(i,j,rsq,fmi,spi,spj); + compute_exchange_mech(i,j,rsq,rij,fi,spi,spj); } } @@ -162,22 +156,16 @@ void PairSpinExchange::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - // check newton pair => needs correction -// if (newton_pair || j < nlocal) { - if (newton_pair_spin) { - f[j][0] += fj[0]; - f[j][1] += fj[1]; - f[j][2] += fj[2]; - fm[j][0] += fmj[0]; - fm[j][1] += fmj[1]; - fm[j][2] += fmj[2]; + // check newton pair => see if needs correction + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; } - + if (eflag) { if (rsq <= cut_ex_2) { - evdwl -= spi[0]*fmi[0]; - evdwl -= spi[1]*fmi[1]; - evdwl -= spi[2]*fmi[2]; + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= hbar; } else evdwl = 0.0; } @@ -193,7 +181,7 @@ void PairSpinExchange::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double fmj[3], double spi[3], double spj[3]) +void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -205,20 +193,16 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], Jex = 4.0*J1_mag[itype][jtype]*ra; Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); - - fmi[0] -= 0.5*Jex*spj[0]; - fmi[1] -= 0.5*Jex*spj[1]; - fmi[2] -= 0.5*Jex*spj[2]; + + fmi[0] += Jex*spj[0]; + fmi[1] += Jex*spj[1]; + fmi[2] += Jex*spj[2]; - fmj[0] -= 0.5*Jex*spi[0]; - fmj[1] -= 0.5*Jex*spi[1]; - fmj[2] -= 0.5*Jex*spi[2]; - } /* ---------------------------------------------------------------------- */ -void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double rij[3], double fi[3], double fj[3], double *spi, double *spj) +void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double rij[3], double fi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -234,15 +218,11 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double ri Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); Jex_mech *= 8.0*Jex*rr*exp(-ra); Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - - fi[0] += Jex_mech*rij[0]; - fi[1] += Jex_mech*rij[1]; - fi[2] += Jex_mech*rij[2]; + + fi[0] -= Jex_mech*rij[0]; + fi[1] -= Jex_mech*rij[1]; + fi[2] -= Jex_mech*rij[2]; - fj[0] -= Jex_mech*rij[0]; - fj[1] -= Jex_mech*rij[1]; - fj[2] -= Jex_mech*rij[2]; - } /* ---------------------------------------------------------------------- @@ -259,11 +239,11 @@ void PairSpinExchange::allocate() for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cut_spin_exchange,n+1,n+1,"pair:cut_spin_exchange"); - memory->create(J1_mag,n+1,n+1,"pair:J1_mag"); - memory->create(J1_mech,n+1,n+1,"pair:J1_mech"); - memory->create(J2,n+1,n+1,"pair:J2"); - memory->create(J3,n+1,n+1,"pair:J3"); + memory->create(cut_spin_exchange,n+1,n+1,"pair/spin/exchange:cut_spin_exchange"); + memory->create(J1_mag,n+1,n+1,"pair/spin/exchange:J1_mag"); + memory->create(J1_mech,n+1,n+1,"pair/spin/exchange:J1_mech"); + memory->create(J2,n+1,n+1,"pair/spin/exchange:J2"); + memory->create(J3,n+1,n+1,"pair/spin/exchange:J3"); memory->create(cutsq,n+1,n+1,"pair:cutsq"); @@ -361,13 +341,10 @@ void PairSpinExchange::init_style() neighbor->request(this,instance_me); - // check this half/full request => needs correction/review -#define FULLNEI -#if defined FULLNEI + // check this half/full request => to be verified int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; -#endif } diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 38cd03570f..0337d79faf 100755 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -39,19 +39,16 @@ class PairSpinExchange : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_exchange(int, int, double, double fmi[3], double fmj[3],double spi[3], double spj[3]); - void compute_exchange_mech(int, int, double, double rij[3], double fmi[3], double fmj[3], double spi[3], double spj[3]); + void compute_exchange(int, int, double, double fmi[3], double spi[3], double spj[3]); + void compute_exchange_mech(int, int, double, double rij[3], double fi[3], double spi[3], double spj[3]); int exch_flag; // magnetic exchange flag int exch_mech_flag; // mechanic exchange flags - double cut_spin_exchange_global; // global exchange cutoff double **cut_spin_exchange; // cutoff distance per exchange protected: - int newton_pair_spin; double hbar; - double **J1_mag, **J1_mech; // exchange coeffs Jij double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang diff --git a/src/SPIN/pair_spin_soc_dmi.cpp b/src/SPIN/pair_spin_soc_dmi.cpp index 341f230fd3..60ef5d7941 100755 --- a/src/SPIN/pair_spin_soc_dmi.cpp +++ b/src/SPIN/pair_spin_soc_dmi.cpp @@ -42,11 +42,8 @@ PairSpinSocDmi::PairSpinSocDmi(LAMMPS *lmp) : Pair(lmp) { hbar = force->hplanck/MY_2PI; - newton_pair_spin = 0; // no newton pair for now => to be corrected - // newton_pair = 0; - single_enable = 0; - dmi_flag = 0; + soc_dmi_flag = 0; no_virial_fdotr_compute = 1; } @@ -58,7 +55,7 @@ PairSpinSocDmi::~PairSpinSocDmi() if (allocated) { memory->destroy(setflag); - memory->destroy(cut_spin_dmi); + memory->destroy(cut_soc_dmi); memory->destroy(DM); memory->destroy(v_dmx); memory->destroy(v_dmy); @@ -76,16 +73,15 @@ void PairSpinSocDmi::compute(int eflag, int vflag) double evdwl, ecoul; double xi[3], rij[3]; double spi[3], spj[3]; - double fi[3], fj[3]; - double fmi[3], fmj[3]; - double cut_dmi_2, cut_spin_me_global2; + double fi[3], fmi[3]; + double cut_soc_dmi_2; double rsq, rd, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - cut_dmi_2 = cut_spin_dmi_global*cut_spin_dmi_global; + cut_soc_dmi_2 = cut_soc_global*cut_soc_global; double **x = atom->x; double **f = atom->f; @@ -127,9 +123,7 @@ void PairSpinSocDmi::compute(int eflag, int vflag) evdwl = 0.0; fi[0] = fi[1] = fi[2] = 0.0; - fj[0] = fj[1] = fj[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; - fmj[0] = fmj[1] = fmj[2] = 0.0; rij[0] = rij[1] = rij[2] = 0.0; rij[0] = x[j][0] - xi[0]; @@ -140,15 +134,17 @@ void PairSpinSocDmi::compute(int eflag, int vflag) rij[0] *= inorm; rij[1] *= inorm; rij[2] *= inorm; - + itype = type[i]; jtype = type[j]; - // dm interaction - if (dmi_flag){ - cut_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; - if (rsq <= cut_dmi_2){ - compute_dmi(i,j,fmi,fmj,spi,spj); + // compute magnetic and mechanical components of soc_dmi + + if (soc_dmi_flag){ + cut_soc_dmi_2 = cut_soc_dmi[itype][jtype]*cut_soc_dmi[itype][jtype]; + if (rsq <= cut_soc_dmi_2){ + compute_soc_dmi(i,j,fmi,spi,spj); + compute_soc_dmi_mech(i,j,fi,spi,spj); } } @@ -159,18 +155,15 @@ void PairSpinSocDmi::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; -// if (newton_pair || j < nlocal) { - if (newton_pair_spin) { - f[j][0] += fj[0]; - f[j][1] += fj[1]; - f[j][2] += fj[2]; - fm[j][0] += fmj[0]; - fm[j][1] += fmj[1]; - fm[j][2] += fmj[2]; + // check newton pair => see if needs correction + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; } if (eflag) { - if (rsq <= cut_dmi_2) { + if (rsq <= cut_soc_dmi_2) { evdwl -= spi[0]*fmi[0]; evdwl -= spi[1]*fmi[1]; evdwl -= spi[2]*fmi[2]; @@ -189,7 +182,7 @@ void PairSpinSocDmi::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -void PairSpinSocDmi::compute_dmi(int i, int j, double fmi[3], double fmj[3], double spi[3], double spj[3]) +void PairSpinSocDmi::compute_soc_dmi(int i, int j, double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -205,11 +198,18 @@ void PairSpinSocDmi::compute_dmi(int i, int j, double fmi[3], double fmj[3], do fmi[1] += spj[2]*dmix-spj[0]*dmiz; fmi[2] += spj[0]*dmiy-spj[1]*dmix; - fmj[0] -= spi[1]*dmiz-spi[2]*dmiy; - fmj[1] -= spi[2]*dmix-spi[0]*dmiz; - fmj[2] -= spi[0]*dmiy-spi[1]*dmix; } +/* ---------------------------------------------------------------------- */ + +void PairSpinSocDmi::compute_soc_dmi_mech(int i, int j, double fi[3], double spi[3], double spj[3]) +{ + fi[0] += 0.0; + fi[1] += 0.0; + fi[2] += 0.0; +} + + /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ @@ -224,7 +224,7 @@ void PairSpinSocDmi::allocate() for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi"); + memory->create(cut_soc_dmi,n+1,n+1,"pair:cut_soc_dmi"); memory->create(DM,n+1,n+1,"pair:DM"); memory->create(v_dmx,n+1,n+1,"pair:DM_vector_x"); memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y"); @@ -246,7 +246,7 @@ void PairSpinSocDmi::settings(int narg, char **arg) if (strcmp(update->unit_style,"metal") != 0) error->all(FLERR,"Spin simulations require metal unit style"); - cut_spin_dmi_global = force->numeric(FLERR,arg[0]); + cut_soc_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -255,7 +255,7 @@ void PairSpinSocDmi::settings(int narg, char **arg) for (i = 1; i <= atom->ntypes; i++) for (j = i+1; j <= atom->ntypes; j++) if (setflag[i][j]) { - cut_spin_dmi[i][j] = cut_spin_dmi_global; + cut_soc_dmi[i][j] = cut_soc_global; } } @@ -273,7 +273,7 @@ void PairSpinSocDmi::coeff(int narg, char **arg) if (strcmp(arg[2],"dmi")==0) { if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - dmi_flag = 1; + soc_dmi_flag = 1; int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); @@ -293,7 +293,7 @@ void PairSpinSocDmi::coeff(int narg, char **arg) int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_dmi[i][j] = rij; + cut_soc_dmi[i][j] = rij; DM[i][j] = dm; v_dmx[i][j] = dmx; v_dmy[i][j] = dmy; @@ -319,13 +319,10 @@ void PairSpinSocDmi::init_style() neighbor->request(this,instance_me); - // check this half/full request -#define FULLNEI -#if defined FULLNEI + // check this half/full request => to be verified int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; -#endif } @@ -338,7 +335,7 @@ double PairSpinSocDmi::init_one(int i, int j) if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - return cut_spin_dmi_global; + return cut_soc_global; } /* ---------------------------------------------------------------------- @@ -354,12 +351,12 @@ void PairSpinSocDmi::write_restart(FILE *fp) for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { - if (dmi_flag) { + if (soc_dmi_flag) { fwrite(&DM[i][j],sizeof(double),1,fp); fwrite(&v_dmx[i][j],sizeof(double),1,fp); fwrite(&v_dmy[i][j],sizeof(double),1,fp); fwrite(&v_dmz[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_dmi[i][j],sizeof(double),1,fp); + fwrite(&cut_soc_dmi[i][j],sizeof(double),1,fp); } } } @@ -387,13 +384,13 @@ void PairSpinSocDmi::read_restart(FILE *fp) fread(&v_dmx[i][j],sizeof(double),1,fp); fread(&v_dmy[i][j],sizeof(double),1,fp); fread(&v_dmz[i][j],sizeof(double),1,fp); - fread(&cut_spin_dmi[i][j],sizeof(double),1,fp); + fread(&cut_soc_dmi[i][j],sizeof(double),1,fp); } MPI_Bcast(&DM[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_dmx[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_dmy[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_dmz[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_spin_dmi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_soc_dmi[i][j],1,MPI_DOUBLE,0,world); } } } @@ -406,7 +403,7 @@ void PairSpinSocDmi::read_restart(FILE *fp) void PairSpinSocDmi::write_restart_settings(FILE *fp) { - fwrite(&cut_spin_dmi_global,sizeof(double),1,fp); + fwrite(&cut_soc_global,sizeof(double),1,fp); fwrite(&offset_flag,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); } @@ -418,11 +415,11 @@ void PairSpinSocDmi::write_restart_settings(FILE *fp) void PairSpinSocDmi::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_spin_dmi_global,sizeof(double),1,fp); + fread(&cut_soc_global,sizeof(double),1,fp); fread(&offset_flag,sizeof(int),1,fp); fread(&mix_flag,sizeof(int),1,fp); } - MPI_Bcast(&cut_spin_dmi_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_soc_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/SPIN/pair_spin_soc_dmi.h b/src/SPIN/pair_spin_soc_dmi.h index 627001135e..8097b5ae14 100755 --- a/src/SPIN/pair_spin_soc_dmi.h +++ b/src/SPIN/pair_spin_soc_dmi.h @@ -39,12 +39,13 @@ class PairSpinSocDmi : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_dmi(int, int, double fmi[3], double fmj[3], double spi[3], double spj[3]); + void compute_soc_dmi(int, int, double fmi[3], double spi[3], double spj[3]); + void compute_soc_dmi_mech(int, int, double fi[3], double spi[3], double spj[3]); - int dmi_flag; // dmi flag + int soc_dmi_flag; // dmi flag - double cut_spin_dmi_global; // short range pair cutoff - double **cut_spin_dmi; // cutoff distance dmi + double cut_soc_global; // short range pair cutoff + double **cut_soc_dmi; // cutoff distance dmi protected: int newton_pair_spin; diff --git a/src/SPIN/pair_spin_soc_neel.cpp b/src/SPIN/pair_spin_soc_neel.cpp index 94ac35848b..6952e0334a 100755 --- a/src/SPIN/pair_spin_soc_neel.cpp +++ b/src/SPIN/pair_spin_soc_neel.cpp @@ -42,11 +42,9 @@ PairSpinSocNeel::PairSpinSocNeel(LAMMPS *lmp) : Pair(lmp) { hbar = force->hplanck/MY_2PI; - newton_pair_spin = 0; // no newton pair for now => to be corrected - // newton_pair = 0; - single_enable = 0; - soc_neel_flag = 0; + soc_neel_flag = 0; + soc_mech_flag = 0; no_virial_fdotr_compute = 1; } @@ -74,10 +72,9 @@ void PairSpinSocNeel::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl,ecoul; - double xi[3], rij[3]; + double xi[3], rij[3], eij[3]; double spi[3], spj[3]; - double fi[3], fj[3]; - double fmi[3], fmj[3]; + double fi[3], fmi[3]; double cut_soc_neel_2, cut_soc_global2; double rsq, rd, inorm; int *ilist,*jlist,*numneigh,**firstneigh; @@ -128,9 +125,7 @@ void PairSpinSocNeel::compute(int eflag, int vflag) evdwl = 0.0; fi[0] = fi[1] = fi[2] = 0.0; - fj[0] = fj[1] = fj[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; - fmj[0] = fmj[1] = fmj[2] = 0.0; rij[0] = rij[1] = rij[2] = 0.0; rij[0] = x[j][0] - xi[0]; @@ -138,9 +133,9 @@ void PairSpinSocNeel::compute(int eflag, int vflag) rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); - rij[0] *= inorm; - rij[1] *= inorm; - rij[2] *= inorm; + eij[0] = rij[0]*inorm; + eij[1] = rij[1]*inorm; + eij[2] = rij[2]*inorm; itype = type[i]; jtype = type[j]; @@ -149,8 +144,8 @@ void PairSpinSocNeel::compute(int eflag, int vflag) cut_soc_neel_2 = cut_soc_neel[itype][jtype]*cut_soc_neel[itype][jtype]; if (rsq <= cut_soc_neel_2) { - compute_soc_neel(i,j,rsq,rij,fmi,fmj,spi,spj); - compute_soc_mech_neel(i,j,rsq,rij,fi,fj,spi,spj); + compute_soc_neel(i,j,rsq,eij,fmi,spi,spj); + compute_soc_mech_neel(i,j,rsq,eij,fi,spi,spj); } f[i][0] += fi[0]; @@ -160,21 +155,16 @@ void PairSpinSocNeel::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; -// if (newton_pair || j < nlocal) { // => to be corrected - if (newton_pair_spin) { - f[j][0] += fj[0]; - f[j][1] += fj[1]; - f[j][2] += fj[2]; - fm[j][0] += fmj[0]; - fm[j][1] += fmj[1]; - fm[j][2] += fmj[2]; + // check newton pair => see if needs correction + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; } - + if (eflag) { if (rsq <= cut_soc_neel_2) { - evdwl -= spi[0]*fmi[0]; - evdwl -= spi[1]*fmi[1]; - evdwl -= spi[2]*fmi[2]; + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= hbar; } else evdwl = 0.0; } @@ -190,11 +180,12 @@ void PairSpinSocNeel::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double rij[3], double fmi[3], double fmj[3], double spi[3], double spj[3]) +void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; - double Kij, Kij_3, ra, scalar; + double Kij, Kij_3, ra; + double scalar_i, scalar_j; itype = type[i]; jtype = type[j]; @@ -203,60 +194,55 @@ void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double rij[3], Kij *= (1.0-K2[itype][jtype]*ra); Kij *= exp(-ra); - scalar = rij[0]*spj[0]+rij[1]*spj[1]+rij[2]*spj[2]; + scalar_i = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; + scalar_j = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2]; Kij_3 = Kij/3.0; - fmi[0] -= Kij*scalar*rij[0] - Kij_3*spj[0]; - fmi[1] -= Kij*scalar*rij[1] - Kij_3*spj[1]; - fmi[2] -= Kij*scalar*rij[2] - Kij_3*spj[2]; - - fmj[0] += Kij*scalar*rij[0] + Kij_3*spi[0]; - fmj[1] += Kij*scalar*rij[1] + Kij_3*spi[1]; - fmj[2] += Kij*scalar*rij[2] + Kij_3*spi[2]; + fmi[0] += Kij*scalar_i*eij[0] - Kij_3*spj[0]; + fmi[1] += Kij*scalar_i*eij[1] - Kij_3*spj[1]; + fmi[2] += Kij*scalar_i*eij[2] - Kij_3*spj[2]; } /* ---------------------------------------------------------------------- */ -void PairSpinSocNeel::compute_soc_mech_neel(int i, int j, double rsq, double rij[3], double fi[3], double fj[3], double spi[3], double spj[3]) +void PairSpinSocNeel::compute_soc_mech_neel(int i, int j, double rsq, double eij[3], double fi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; - double scalar_si_sj, scalar_rij_si, scalar_rij_sj; + double scalar_si_sj, scalar_eij_si, scalar_eij_sj; double K_mech, Kij, dKij, ra, rr, drij, iK3; double t1, t2, t3; itype = type[i]; jtype = type[j]; + drij = sqrt(rsq); + scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]; - scalar_rij_si = rij[0]*spi[0]+rij[1]*spi[1]+rij[2]*spi[2]; - scalar_rij_sj = rij[0]*spj[0]+rij[1]*spj[1]+rij[2]*spj[2]; + scalar_eij_si = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2]; + scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; K_mech = K1_mech[itype][jtype]; iK3 = 1.0/(K3[itype][jtype]*K3[itype][jtype]); - drij = sqrt(rsq); ra = rsq*iK3; rr = drij*iK3; + Kij = 4.0*K_mech*ra; Kij *= (1.0-K2[itype][jtype]*ra); - Kij *= 4.0*K_mech*ra*exp(-ra); + Kij *= exp(-ra); dKij = 1.0-ra-K2[itype][jtype]*ra*(2.0-ra); dKij *= 8.0*K_mech*rr*exp(-ra); - t1 = (dKij-2.0*Kij/drij)*scalar_rij_si*scalar_rij_sj; + t1 = (dKij-2.0*Kij/drij)*scalar_eij_si*scalar_eij_sj; t1 -= scalar_si_sj*dKij/3.0; - t2 = scalar_rij_sj*Kij/drij; - t3 = scalar_rij_si*Kij/drij; + t2 = scalar_eij_sj*Kij/drij; + t3 = scalar_eij_si*Kij/drij; - fi[0] += t1*rij[0]+t2*spi[0]+t3*spj[0]; - fi[1] += t1*rij[1]+t2*spi[1]+t3*spj[1]; - fi[2] += t1*rij[2]+t2*spi[2]+t3*spj[2]; - - fj[0] -= t1*rij[0]-t2*spi[0]-t3*spj[0]; - fj[1] -= t1*rij[1]-t2*spi[1]-t3*spj[1]; - fj[2] -= t1*rij[2]-t2*spi[2]-t3*spj[2]; + fi[0] -= (t1*eij[0] + t2*spi[0] + t3*spj[0]); + fi[1] -= (t1*eij[1] + t2*spi[1] + t3*spj[1]); + fi[2] -= (t1*eij[2] + t2*spi[2] + t3*spj[2]); } @@ -274,13 +260,13 @@ void PairSpinSocNeel::allocate() for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cut_soc_neel,n+1,n+1,"pair:cut_soc_neel"); - memory->create(K1,n+1,n+1,"pair:K1"); - memory->create(K1_mech,n+1,n+1,"pair:K1_mech"); - memory->create(K2,n+1,n+1,"pair:K2"); - memory->create(K3,n+1,n+1,"pair:K3"); + memory->create(cut_soc_neel,n+1,n+1,"pair/spin/soc/neel:cut_soc_neel"); + memory->create(K1,n+1,n+1,"pair/spin/soc/neel:K1"); + memory->create(K1_mech,n+1,n+1,"pair/spin/soc/neel:K1_mech"); + memory->create(K2,n+1,n+1,"pair/spin/soc/neel:K2"); + memory->create(K3,n+1,n+1,"pair/spin/soc/neel:K3"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cutsq,n+1,n+1,"pair/spin/soc/neel:cutsq"); } @@ -302,11 +288,13 @@ void PairSpinSocNeel::settings(int narg, char **arg) if (allocated) { int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - if (setflag[i][j]) { - cut_soc_neel[i][j] = cut_soc_global; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i+1; j <= atom->ntypes; j++) { + if (setflag[i][j]) { + cut_soc_neel[i][j] = cut_soc_global; } + } + } } } @@ -321,12 +309,12 @@ void PairSpinSocNeel::coeff(int narg, char **arg) if (!allocated) allocate(); - // set mech_flag to 1 if magneto-mech simulation + // set soc_mech_flag to 1 if magneto-mech simulation //no longer correct: can be hybrid without magneto-mech => needs review/correction if (strstr(force->pair_style,"pair/spin")) { - mech_flag = 0; + soc_mech_flag = 0; } else if (strstr(force->pair_style,"hybrid/overlay")) { - mech_flag = 1; + soc_mech_flag = 1; } else error->all(FLERR,"Incorrect args in pair_style command"); @@ -348,7 +336,7 @@ void PairSpinSocNeel::coeff(int narg, char **arg) for (int j = MAX(jlo,i); j <= jhi; j++) { cut_soc_neel[i][j] = rij; K1[i][j] = k1/hbar; - if (mech_flag) { + if (soc_mech_flag) { K1_mech[i][j] = k1; } else { K1_mech[i][j] = 0.0; @@ -376,12 +364,9 @@ void PairSpinSocNeel::init_style() neighbor->request(this,instance_me); // check this half/full request => to be verified -#define FULLNEI -#if defined FULLNEI int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; -#endif } diff --git a/src/SPIN/pair_spin_soc_neel.h b/src/SPIN/pair_spin_soc_neel.h index 4584ddb9eb..ee675b36c7 100755 --- a/src/SPIN/pair_spin_soc_neel.h +++ b/src/SPIN/pair_spin_soc_neel.h @@ -39,17 +39,17 @@ class PairSpinSocNeel : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_soc_neel(int, int, double, double rij[3], double fmi[3], double fmj[3],double spi[3], double spj[3]); - void compute_soc_mech_neel(int, int, double, double rij[3], double fi[3], double fj[3],double spi[3], double spj[3]); + void compute_soc_neel(int, int, double, double eij[3], double fmi[3], double spi[3], double spj[3]); + void compute_soc_mech_neel(int, int, double, double eij[3], double fi[3], double spi[3], double spj[3]); int soc_neel_flag; // soc neel flag - int mech_flag; // mech calc. flag + int soc_mech_flag; // mech calculation flag double cut_soc_global; double **cut_soc_neel; // cutoff distance exchange protected: - int newton_pair_spin; + //int newton_pair_spin; double hbar; double **K1, **K1_mech; // exchange coeffs Kij diff --git a/src/atom.h b/src/atom.h index 285f067e24..b0641f6381 100644 --- a/src/atom.h +++ b/src/atom.h @@ -152,6 +152,7 @@ class Atom : protected Pointers { int dpd_flag,edpd_flag,tdpd_flag; //USER-SPIN package + int mumag_flag,sp_flag; // USER-SMD package From 01f378d265c22fd613ff6d4d04cd610bf8711627 Mon Sep 17 00:00:00 2001 From: araven Date: Tue, 9 Jan 2018 21:19:28 +0100 Subject: [PATCH 043/158] minor updates on examples/SPIN --- examples/SPIN/prepare_vmd.sh | 86 ++++++++++++++++++------------------ 1 file changed, 43 insertions(+), 43 deletions(-) diff --git a/examples/SPIN/prepare_vmd.sh b/examples/SPIN/prepare_vmd.sh index 331f2741e4..59a4c407fb 100755 --- a/examples/SPIN/prepare_vmd.sh +++ b/examples/SPIN/prepare_vmd.sh @@ -13,67 +13,67 @@ FILE=view_${TS}.vmd cat >${FILE} <] [resolution ] [radius ] [filled ]"} # defaults - set scale 3.0 - set res 5 + set scale 2.0 + set res 50 set radius 0.1 set filled yes - if {[llength $args] < 3} { - error "wrong # args: should be $usage" + if {[llength \$args] < 3} { + error "wrong # args: should be \$usage" } - set mol [lindex $args 0] - set center [lindex $args 1] - set vector [lindex $args 2] - if {[llength $center] != 3 || [llength $vector] != 3} { - error "wrong type of args: should be $usage" + set mol [lindex \$args 0] + set center [lindex \$args 1] + set vector [lindex \$args 2] + if {[llength \$center] != 3 || [llength \$vector] != 3} { + error "wrong type of args: should be \$usage" } - foreach {flag value} [lrange $args 3 end] { - switch -glob $flag { - scale {set scale $value} - res* {set res $value} - rad* {set radius $value} - fill* {set filled $value} - default {error "unknown option '$flag': should be $usage" } + foreach {flag value} [lrange \$args 3 end] { + switch -glob \$flag { + scale {set scale \$value} + res* {set res \$value} + rad* {set radius \$value} + fill* {set filled \$value} + default {error "unknown option '\$flag': should be \$usage" } } } - set vechalf [vecscale [expr $scale * 0.5] $vector] - return [list \ - [graphics $mol color yellow]\ - [graphics $mol cylinder [vecsub $center $vechalf]\ - [vecadd $center [vecscale 0.7 $vechalf]] \ - radius $radius resolution $res filled $filled] \ - [graphics $mol color orange]\ - [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ - [vecadd $center $vechalf] radius [expr $radius * 2.5] \ - resolution $res]] + set vechalf [vecscale [expr \$scale * 0.5] \$vector] + return [list \\ + [graphics \$mol color yellow]\\ + [graphics \$mol cylinder [vecsub \$center \$vechalf]\\ + [vecadd \$center [vecscale 0.7 \$vechalf]] \\ + radius \$radius resolution \$res filled \$filled] \\ + [graphics \$mol color orange]\\ + [graphics \$mol cone [vecadd \$center [vecscale 0.6 \$vechalf]] \\ + [vecadd \$center \$vechalf] radius [expr \$radius * 2.5] \\ + resolution \$res]] } proc vmd_draw_spin {args} { global molid - graphics $molid delete all - set frame [molinfo $molid get frame] - set natoms [molinfo $molid get numatoms] - for {set i 0} {$i < $natoms} {incr i} { - set sel [atomselect top "index $i"] - set coords [lindex [$sel get {x y z}] $molid] - set velocities [lindex [$sel get {vx vy vz}] $molid] - draw vector $coords $velocities - set uvx [lindex [$sel get {vx}] $molid] - set uvy [lindex [$sel get {vy}] $molid] - set uvz [lindex [$sel get {vz}] $molid] - $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] - $sel set user $uvy - #draw vector $coords {0.0 uvy 0.0} + graphics \$molid delete all + set frame [molinfo \$molid get frame] + set natoms [molinfo \$molid get numatoms] + for {set i 0} {\$i < \$natoms} {incr i} { + set sel [atomselect top "index \$i"] + set coords [lindex [\$sel get {x y z}] \$molid] + set velocities [lindex [\$sel get {vx vy vz}] \$molid] + draw vector \$coords \$velocities + set uvx [lindex [\$sel get {vx}] \$molid] + set uvy [lindex [\$sel get {vy}] \$molid] + set uvz [lindex [\$sel get {vz}] \$molid] + \$sel set user [vecadd [vecadd [vecscale \$uvy \$uvy] [vecscale \$uvz \$uvz] ] [vecscale \$uvx \$uvx]] + \$sel set user \$uvy + #draw vector \$coords {0.0 uvy 0.0} } #pbc box -color 3 } From 7cc62f4234999a4fff18de6394fbac036572385c Mon Sep 17 00:00:00 2001 From: araven Date: Tue, 9 Jan 2018 21:22:24 +0100 Subject: [PATCH 044/158] minor updates on examples/SPIN --- examples/SPIN/prepare_vmd.sh | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/SPIN/prepare_vmd.sh b/examples/SPIN/prepare_vmd.sh index 59a4c407fb..b593b295a3 100755 --- a/examples/SPIN/prepare_vmd.sh +++ b/examples/SPIN/prepare_vmd.sh @@ -14,7 +14,7 @@ FILE=view_${TS}.vmd cat >${FILE} < Date: Tue, 9 Jan 2018 21:36:12 +0100 Subject: [PATCH 045/158] beautyfy shell script --- examples/SPIN/prepare_vmd.sh | 112 +++++++++++++++++------------------ 1 file changed, 56 insertions(+), 56 deletions(-) diff --git a/examples/SPIN/prepare_vmd.sh b/examples/SPIN/prepare_vmd.sh index b593b295a3..fa62c6e109 100755 --- a/examples/SPIN/prepare_vmd.sh +++ b/examples/SPIN/prepare_vmd.sh @@ -13,75 +13,75 @@ FILE=view_${TS}.vmd cat >${FILE} <] [resolution ] [radius ] [filled ]"} - # defaults - set scale 2.0 - set res 50 - set radius 0.1 - set filled yes + set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} + # defaults + set scale 2.0 + set res 50 + set radius 0.1 + set filled yes - if {[llength \$args] < 3} { - error "wrong # args: should be \$usage" - } - set mol [lindex \$args 0] - set center [lindex \$args 1] - set vector [lindex \$args 2] - if {[llength \$center] != 3 || [llength \$vector] != 3} { - error "wrong type of args: should be \$usage" - } + if {[llength \$args] < 3} { + error "wrong # args: should be \$usage" + } + set mol [lindex \$args 0] + set center [lindex \$args 1] + set vector [lindex \$args 2] + if {[llength \$center] != 3 || [llength \$vector] != 3} { + error "wrong type of args: should be \$usage" + } - foreach {flag value} [lrange \$args 3 end] { - switch -glob \$flag { - scale {set scale \$value} - res* {set res \$value} - rad* {set radius \$value} - fill* {set filled \$value} - default {error "unknown option '\$flag': should be \$usage" } - } + foreach {flag value} [lrange \$args 3 end] { + switch -glob \$flag { + scale {set scale \$value} + res* {set res \$value} + rad* {set radius \$value} + fill* {set filled \$value} + default {error "unknown option '\$flag': should be \$usage" } } + } - set vechalf [vecscale [expr \$scale * 0.5] \$vector] - return [list \\ - [graphics \$mol color yellow]\\ - [graphics \$mol cylinder [vecsub \$center \$vechalf]\\ - [vecadd \$center [vecscale 0.7 \$vechalf]] \\ - radius \$radius resolution \$res filled \$filled] \\ - [graphics \$mol color orange]\\ - [graphics \$mol cone [vecadd \$center [vecscale 0.6 \$vechalf]] \\ - [vecadd \$center \$vechalf] radius [expr \$radius * 2.5] \\ - resolution \$res]] + set vechalf [vecscale [expr \$scale * 0.5] \$vector] + return [list \\ + [graphics \$mol color yellow]\\ + [graphics \$mol cylinder [vecsub \$center \$vechalf]\\ + [vecadd \$center [vecscale 0.7 \$vechalf]] \\ + radius \$radius resolution \$res filled \$filled] \\ + [graphics \$mol color orange]\\ + [graphics \$mol cone [vecadd \$center [vecscale 0.6 \$vechalf]] \\ + [vecadd \$center \$vechalf] radius [expr \$radius * 2.5] \\ + resolution \$res]] } proc vmd_draw_spin {args} { - global molid - graphics \$molid delete all - set frame [molinfo \$molid get frame] - set natoms [molinfo \$molid get numatoms] - for {set i 0} {\$i < \$natoms} {incr i} { - set sel [atomselect top "index \$i"] - set coords [lindex [\$sel get {x y z}] \$molid] - set velocities [lindex [\$sel get {vx vy vz}] \$molid] - draw vector \$coords \$velocities - set uvx [lindex [\$sel get {vx}] \$molid] - set uvy [lindex [\$sel get {vy}] \$molid] - set uvz [lindex [\$sel get {vz}] \$molid] - \$sel set user [vecadd [vecadd [vecscale \$uvy \$uvy] [vecscale \$uvz \$uvz] ] [vecscale \$uvx \$uvx]] - \$sel set user \$uvy - #draw vector \$coords {0.0 uvy 0.0} - } - #pbc box -color 3 + global molid + graphics \$molid delete all + set frame [molinfo \$molid get frame] + set natoms [molinfo \$molid get numatoms] + for {set i 0} {\$i < \$natoms} {incr i} { + set sel [atomselect top "index \$i"] + set coords [lindex [\$sel get {x y z}] \$molid] + set velocities [lindex [\$sel get {vx vy vz}] \$molid] + draw vector \$coords \$velocities + set uvx [lindex [\$sel get {vx}] \$molid] + set uvy [lindex [\$sel get {vy}] \$molid] + set uvz [lindex [\$sel get {vz}] \$molid] + \$sel set user [vecadd [vecadd [vecscale \$uvy \$uvy] [vecscale \$uvz \$uvz] ] [vecscale \$uvx \$uvx]] + \$sel set user \$uvy + #draw vector \$coords {0.0 uvy 0.0} + } + #pbc box -color 3 } proc enable_trace {} { - global vmd_frame - trace variable vmd_frame([molinfo top]) w vmd_draw_spin - } + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin +} set molid [mol addfile {$1} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] scale by 0.5 From 1e096d77efaef348a2ea5af6717f7cc5744a77ac Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 15 Jan 2018 11:39:44 -0700 Subject: [PATCH 046/158] Commit JT 011518 --- examples/SPIN/in.spin.bfo | 72 +++++++++-------------- examples/SPIN/in.spin.cobalt | 24 ++++---- src/SPIN/atom_vec_spin.cpp | 2 +- src/SPIN/fix_integration_spin.cpp | 20 ++++++- src/SPIN/fix_integration_spin.h | 2 + src/SPIN/pair_spin_me.cpp | 94 +++++++++++++++++++------------ src/SPIN/pair_spin_me.h | 6 +- src/SPIN/pair_spin_soc_neel.h | 4 +- 8 files changed, 127 insertions(+), 97 deletions(-) diff --git a/examples/SPIN/in.spin.bfo b/examples/SPIN/in.spin.bfo index aee3454765..1ceeb86614 100644 --- a/examples/SPIN/in.spin.bfo +++ b/examples/SPIN/in.spin.bfo @@ -3,14 +3,9 @@ ################### clear -#setting units to metal (Ang, picosecs, eV, ...): units metal - -#setting dimension of the system (N=2 or 3): dimension 3 - -#setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p f +boundary p p p #setting atom_style to spin: atom_style spin @@ -21,8 +16,6 @@ atom_style spin #why? atom_modify map array -#newton off for pair spin in SEQNEI -#newton off off ########################### #######Create atoms######## @@ -30,49 +23,31 @@ atom_modify map array #Lattice constant of sc Iron atoms of BFO lattice sc 3.96 - -#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen -#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) region box block 0.0 17.0 0.0 17.0 0.0 5.0 - -#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. create_box 1 box - -#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... -#Entries: atom type, create_atoms 1 box -#Replicating NxNxN the entire set of atoms -#replicate 1 1 1 - - ####################### #######Settings######## ####################### #Setting one or more properties of one or more atoms. -#Setting mass mass 1 1.0 -#set group all mass 1.0 + #Setting spins orientation and moment set group all spin/random 11 2.50 #set group all spin 2.50 1.0 0.0 0.0 -#Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 5.7 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 5.7 -0.01575 0.0 1.965 +#Magnetic interactions for BFO #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 4.0 0.000109 1.0 1.0 1.0 -#Mex10 -pair_coeff * * me 4.0 0.00109 1.0 1.0 1.0 +pair_style hybrid/overlay pair/spin/exchange 6.0 pair/spin/me 4.5 +pair_coeff * * pair/spin/exchange exchange 6.0 -0.01575 0.0 1.965 +pair_coeff * * pair/spin/me me 4.5 0.00109 1.0 1.0 1.0 +#pair_coeff * * pair/spin/soc/dmi dmi 4.5 0.001 1.0 1.0 1.0 #Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 neighbor 0.0 bin -neigh_modify every 1 check no delay 0 +neigh_modify every 10 check yes delay 20 #Magnetic field fix #Type | Intensity (T or eV) | Direction @@ -81,17 +56,10 @@ fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 fix 2 all langevin/spin 0.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all nve/spin mpi - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm -compute mag all compute/spin -fix outmag all ave/time 1 1 500 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_BFO.dat format %20.16g +fix 3 all integration/spin serial #Setting the timestep for the simulation (in ps) timestep 0.0001 @@ -100,10 +68,26 @@ timestep 0.0001 #######run######## ################## +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +#compute real time, total magnetization, magnetic energy, and spin temperature +#Iteration | Time | Mx | My | Mz | |M| | Em | Tm +variable magz equal c_out_mag[4] +variable magnorm equal c_out_mag[5] +variable emag equal c_out_mag[6] +variable tmag equal c_out_mag[7] +variable mag_force equal f_1 + +thermo 10 +thermo_style custom step time v_magnorm v_emag temp etotal +thermo_modify format float %20.15g + #Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 5000 dump_spin_BFO.lammpstrj type x y z spx spy spz +dump 1 all custom 100 dump_spin_BFO.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 30000 -#run 1 +run 50000 diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt index cb64c65f5c..ce3008d3d4 100644 --- a/examples/SPIN/in.spin.cobalt +++ b/examples/SPIN/in.spin.cobalt @@ -5,8 +5,8 @@ clear units metal dimension 3 -boundary p p p -#boundary p p f +#boundary p p p +boundary p p f #newton off @@ -42,13 +42,14 @@ set group all spin/random 31 1.72 #set group all spin 1.72 0.0 0.0 1.0 #set group single_spin spin/random 11 1.72 -velocity all create 200 4928459 rot yes dist gaussian +#velocity all create 200 4928459 rot yes dist gaussian +velocity all create 10 4928459 rot yes dist gaussian #Magneto-mechanic interactions for bulk fcc Cobalt #pair_style pair/spin/exchange 4.0 #pair_style eam/alloy #pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co @@ -57,8 +58,9 @@ pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co #type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) #pair_coeff * * exchange 4.0 -0.0446928 0.003496 1.4885 #pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 -#pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +#pair_coeff * * pair/spin/exchange exchange 2.5 0.0446928 0.003496 1.4885 +#pair_coeff * * pair/spin/exchange exchange 4.0 0.0 0.003496 1.4885 #type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) #pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 @@ -66,14 +68,13 @@ pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 #type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) #pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 -pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 #pair_coeff * * pair/spin/soc/neel neel 4.0 0.0 0.864159 2.13731 #Define a skin distance, update neigh list every -#neighbor 0.1 bin -#neigh_modify every 10 check yes delay 20 neighbor 0.1 bin -neigh_modify every 1 check no delay 0 +neigh_modify every 10 check yes delay 20 +#neighbor 1.0 bin +#neigh_modify every 1 check no delay 0 #Magnetic field fix #Type | Intensity (T or eV) | Direction @@ -111,14 +112,13 @@ variable mag_force equal f_1 #variable test equal etotal-0.5*c_out_mag[6] thermo 10 -#thermo_style custom step time v_emag c_out_pe c_out_ke c_out_temp v_mag_force v_magnorm v_tmag etotal -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_style custom step time v_magnorm v_emag temp etotal thermo_modify format float %20.15g #Dump the positions and spin directions of magnetic particles (vmd format) dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -#run 1 run 10000 +#run 10000 diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 3f0f9e02bc..1af3440958 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -45,7 +45,7 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) size_reverse = 6; size_border = 11; size_velocity = 3; - size_data_atom = 9; // to check later + size_data_atom = 9; size_data_vel = 4; xcol_data = 4; diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 69ed8ed0e8..a79d24a570 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -85,6 +85,7 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : magpair_flag = 0; exch_flag = 0; soc_neel_flag = soc_dmi_flag = 0; + me_flag = 0; magforce_flag = 0; zeeman_flag = aniso_flag = 0; maglangevin_flag = 0; @@ -137,6 +138,9 @@ void FixIntegrationSpin::init() } else if (strstr(force->pair_style,"pair/spin/soc/dmi")) { soc_dmi_flag = 1; lockpairspinsocdmi = (PairSpinSocDmi *) force->pair; + } else if (strstr(force->pair_style,"pair/spin/me")) { + me_flag = 1; + lockpairspinme = (PairSpinMe *) force->pair; } else if (strstr(force->pair_style,"hybrid/overlay")) { PairHybrid *lockhybrid = (PairHybrid *) force->pair; int nhybrid_styles = lockhybrid->nstyles; @@ -151,6 +155,9 @@ void FixIntegrationSpin::init() } else if (strstr(lockhybrid->keywords[ipair],"pair/spin/soc/dmi")) { soc_dmi_flag = 1; lockpairspinsocdmi = (PairSpinSocDmi *) lockhybrid->styles[ipair]; + } else if (strstr(lockhybrid->keywords[ipair],"pair/spin/me")) { + me_flag = 1; + lockpairspinme = (PairSpinMe *) lockhybrid->styles[ipair]; } } } else error->all(FLERR,"Illegal fix integration/spin command"); @@ -189,7 +196,7 @@ void FixIntegrationSpin::init() if (mpi_flag) sectoring(); - // grow tables for k and adv_list + // grow tables of stacking variables stack_head = memory->grow(stack_head,nsectors,"integration/spin:stack_head"); stack_foot = memory->grow(stack_foot,nsectors,"integration/spin:stack_foot"); @@ -461,6 +468,17 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) } } + if (me_flag) { // me + temp_cut = lockpairspinme->cut_spin_me[itype][jtype]; + cut_2 = temp_cut*temp_cut; + if (rsq <= cut_2) { + eij[0] = rij[0]*inorm; + eij[1] = rij[1]*inorm; + eij[2] = rij[2]*inorm; + lockpairspinme->compute_me(i,j,eij,fmi,spi,spj); + } + } + } if (magforce_flag) { // mag. forces diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index 727b5c89c6..7f55368922 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -51,6 +51,7 @@ class FixIntegrationSpin : public Fix { int magpair_flag; // magnetic pair flags int exch_flag; int soc_neel_flag, soc_dmi_flag; + int me_flag; int magforce_flag; // magnetic force flags int zeeman_flag, aniso_flag; int maglangevin_flag; // magnetic langevin flags @@ -62,6 +63,7 @@ class FixIntegrationSpin : public Fix { class PairSpinExchange *lockpairspinexchange; class PairSpinSocNeel *lockpairspinsocneel; class PairSpinSocDmi *lockpairspinsocdmi; + class PairSpinMe *lockpairspinme; class FixForceSpin *lockforcespin; class FixLangevinSpin *locklangevinspin; diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp index 3c6f4fa7ed..1fc4cc6c44 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_me.cpp @@ -42,11 +42,12 @@ PairSpinMe::PairSpinMe(LAMMPS *lmp) : Pair(lmp) { hbar = force->hplanck/MY_2PI; - newton_pair_spin = 0; // no newton pair for now + //newton_pair_spin = 0; // no newton pair for now // newton_pair = 0; single_enable = 0; me_flag = 0; + me_mech_flag = 0; no_virial_fdotr_compute = 1; } @@ -60,6 +61,7 @@ PairSpinMe::~PairSpinMe() memory->destroy(cut_spin_me); memory->destroy(ME); + memory->destroy(ME_mech); memory->destroy(v_mex); memory->destroy(v_mey); memory->destroy(v_mez); @@ -150,7 +152,8 @@ void PairSpinMe::compute(int eflag, int vflag) if (me_flag){ cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; if (rsq <= cut_me_2){ - compute_me(i,j,fmi,fmj,spi,spj); + compute_me(i,j,rij,fmi,spi,spj); + compute_me_mech(i,j,fi,spi,spj); } } @@ -161,14 +164,11 @@ void PairSpinMe::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; -// if (newton_pair || j < nlocal) { => to be corrected - if (newton_pair_spin) { + if (newton_pair || j < nlocal) { // => to be corrected +// if (newton_pair_spin) { f[j][0] += fj[0]; f[j][1] += fj[1]; f[j][2] += fj[2]; - fm[j][0] += fmj[0]; - fm[j][1] += fmj[1]; - fm[j][2] += fmj[2]; } if (eflag) { @@ -189,30 +189,29 @@ void PairSpinMe::compute(int eflag, int vflag) } - /* ---------------------------------------------------------------------- */ -void PairSpinMe::compute_me(int i, int j, double fmi[3], double fmj[3], double spi[3], double spj[3]) +void PairSpinMe::compute_me(int i, int j, double eij[3], double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; itype = type[i]; jtype = type[j]; - double **x = atom->x; double meix,meiy,meiz; - double rx, ry, rz, inorm; + double rx, ry, rz; + double vx, vy, vz; - rx = x[j][0] - x[i][0]; - ry = x[j][1] - x[i][1]; - rz = x[j][2] - x[i][2]; - inorm = 1.0/sqrt(rx*rx+ry*ry+rz*rz); - rx *= inorm; - ry *= inorm; - rz *= inorm; + rx = eij[0]; + ry = eij[1]; + rz = eij[2]; - meix = v_mey[itype][jtype]*rz - v_mez[itype][jtype]*ry; - meiy = v_mez[itype][jtype]*rx - v_mex[itype][jtype]*rz; - meiz = v_mex[itype][jtype]*ry - v_mey[itype][jtype]*rx; + vx = v_mex[itype][jtype]; + vy = v_mey[itype][jtype]; + vz = v_mez[itype][jtype]; + + meix = vy*rz - vz*ry; + meiy = vz*rx - vx*rz; + meiz = vx*ry - vy*rx; meix *= ME[itype][jtype]; meiy *= ME[itype][jtype]; @@ -221,13 +220,39 @@ void PairSpinMe::compute_me(int i, int j, double fmi[3], double fmj[3], double fmi[0] += spj[1]*meiz - spj[2]*meiy; fmi[1] += spj[2]*meix - spj[0]*meiz; fmi[2] += spj[0]*meiy - spj[1]*meix; - - fmj[0] -= spi[1]*meiz - spi[2]*meiy; - fmj[1] -= spi[2]*meix - spi[0]*meiz; - fmj[2] -= spi[0]*meiy - spi[1]*meix; } +/* ---------------------------------------------------------------------- */ + +void PairSpinMe::compute_me_mech(int i, int j, double fi[3], double spi[3], double spj[3]) +{ + int *type = atom->type; + int itype, jtype; + itype = type[i]; + jtype = type[j]; + + double meix,meiy,meiz; + double vx, vy, vz; + + vx = v_mex[itype][jtype]; + vy = v_mey[itype][jtype]; + vz = v_mez[itype][jtype]; + + meix = spi[1]*spi[2] - spi[2]*spj[1]; + meiy = spi[2]*spi[0] - spi[0]*spj[2]; + meiz = spi[0]*spi[1] - spi[1]*spj[0]; + + meix *= ME_mech[itype][jtype]; + meiy *= ME_mech[itype][jtype]; + meiz *= ME_mech[itype][jtype]; + + fi[0] = meiy*vz - meiz*vy; + fi[1] = meiz*vx - meix*vz; + fi[2] = meix*vy - meiy*vx; + +} + /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ @@ -242,11 +267,12 @@ void PairSpinMe::allocate() for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cut_spin_me,n+1,n+1,"pair:cut_spin_me"); - memory->create(ME,n+1,n+1,"pair:ME"); - memory->create(v_mex,n+1,n+1,"pair:ME_vector_x"); - memory->create(v_mey,n+1,n+1,"pair:ME_vector_y"); - memory->create(v_mez,n+1,n+1,"pair:ME_vector_z"); + memory->create(cut_spin_me,n+1,n+1,"pair/spin/me:cut_spin_me"); + memory->create(ME,n+1,n+1,"pair/spin/me:ME"); + memory->create(ME_mech,n+1,n+1,"pair/spin/me:ME_mech"); + memory->create(v_mex,n+1,n+1,"pair/spin/me:ME_vector_x"); + memory->create(v_mey,n+1,n+1,"pair/spin/me:ME_vector_y"); + memory->create(v_mez,n+1,n+1,"pair/spin/me:ME_vector_z"); memory->create(cutsq,n+1,n+1,"pair:cutsq"); @@ -297,7 +323,7 @@ void PairSpinMe::coeff(int narg, char **arg) force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); const double rij = force->numeric(FLERR,arg[3]); - const double me = (force->numeric(FLERR,arg[4]))/hbar; + const double me = (force->numeric(FLERR,arg[4])); double mex = force->numeric(FLERR,arg[5]); double mey = force->numeric(FLERR,arg[6]); double mez = force->numeric(FLERR,arg[7]); @@ -311,7 +337,8 @@ void PairSpinMe::coeff(int narg, char **arg) for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { cut_spin_me[i][j] = rij; - ME[i][j] = me; + ME[i][j] = me/hbar; + ME_mech[i][j] = me; v_mex[i][j] = mex; v_mey[i][j] = mey; v_mez[i][j] = mez; @@ -337,12 +364,9 @@ void PairSpinMe::init_style() neighbor->request(this,instance_me); // check this half/full request => to be corrected/reviewed -#define FULLNEI -#if defined FULLNEI int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; -#endif } diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h index 31e0d8b560..18b7ffbb00 100755 --- a/src/SPIN/pair_spin_me.h +++ b/src/SPIN/pair_spin_me.h @@ -39,9 +39,11 @@ class PairSpinMe : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_me(int, int, double fmi[3], double fmj[3], double spi[3], double spj[3]); + void compute_me(int, int, double [3], double [3], double [3], double [3]); + void compute_me_mech(int, int, double [3], double [3], double [3]); int me_flag; // me flag + int me_mech_flag; // mech calculation flag double cut_spin_me_global; // global me cutoff double **cut_spin_me; // me cutoff distance @@ -50,7 +52,7 @@ class PairSpinMe : public Pair { int newton_pair_spin; double hbar; - double **ME; // me coeff in eV + double **ME, **ME_mech; // me coeff in eV double **v_mex, **v_mey, **v_mez; // me direction void allocate(); diff --git a/src/SPIN/pair_spin_soc_neel.h b/src/SPIN/pair_spin_soc_neel.h index ee675b36c7..b02731b214 100755 --- a/src/SPIN/pair_spin_soc_neel.h +++ b/src/SPIN/pair_spin_soc_neel.h @@ -39,8 +39,8 @@ class PairSpinSocNeel : public Pair { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_soc_neel(int, int, double, double eij[3], double fmi[3], double spi[3], double spj[3]); - void compute_soc_mech_neel(int, int, double, double eij[3], double fi[3], double spi[3], double spj[3]); + void compute_soc_neel(int, int, double, double [3], double [3], double [3], double [3]); + void compute_soc_mech_neel(int, int, double, double [3], double [3], double [3], double [3]); int soc_neel_flag; // soc neel flag int soc_mech_flag; // mech calculation flag From 5b93fc6a273824087f71de1a8dc65b2ca7592855 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 16 Jan 2018 12:50:00 -0700 Subject: [PATCH 047/158] Commit JT 011617 --- examples/SPIN/in.spin.bfo | 7 ++- src/SPIN/compute_spin.cpp | 4 +- src/SPIN/fix_force_spin.cpp | 29 +++++----- src/SPIN/fix_force_spin.h | 6 +- src/SPIN/fix_integration_spin.cpp | 92 ++++++++++++++++++++++--------- src/SPIN/fix_integration_spin.h | 2 + src/SPIN/pair_spin_me.cpp | 14 ++--- 7 files changed, 96 insertions(+), 58 deletions(-) diff --git a/examples/SPIN/in.spin.bfo b/examples/SPIN/in.spin.bfo index 1ceeb86614..bf42a31c67 100644 --- a/examples/SPIN/in.spin.bfo +++ b/examples/SPIN/in.spin.bfo @@ -23,7 +23,7 @@ atom_modify map array #Lattice constant of sc Iron atoms of BFO lattice sc 3.96 -region box block 0.0 17.0 0.0 17.0 0.0 5.0 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 create_box 1 box create_atoms 1 box @@ -53,13 +53,14 @@ neigh_modify every 10 check yes delay 20 #Type | Intensity (T or eV) | Direction #fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0 +#fix 1 all force/spin anisotropy 0.0 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed -fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all integration/spin serial +fix 3 all integration/spin serial lattice no #Setting the timestep for the simulation (in ps) timestep 0.0001 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index a7069fa808..313250b6e9 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -106,9 +106,7 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - magenergy -= sp[i][0]*fm[i][0]; - magenergy -= sp[i][1]*fm[i][1]; - magenergy -= sp[i][2]*fm[i][2]; + magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_force_spin.cpp index 921a9964bb..d9ee1e8457 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_force_spin.cpp @@ -187,22 +187,23 @@ void FixForceSpin::post_force(int vflag) emag = 0.0; for (int i = 0; i < nlocal; i++) { + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; fmi[0] = fmi[1] = fmi[2] = 0.0; - if (zeeman_flag) { + + if (zeeman_flag) { // compute Zeeman interaction compute_zeeman(i,fmi); - emag -= sp[i][0] * fmi[0]; - emag -= sp[i][1] * fmi[1]; - emag -= sp[i][2] * fmi[2]; + emag -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + emag *= hbar; } - if (aniso_flag) { - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; + + if (aniso_flag) { // compute magnetic anisotropy compute_anisotropy(i,spi,fmi); - emag -= 0.5 * sp[i][0] * fmi[0]; - emag -= 0.5 * sp[i][1] * fmi[1]; - emag -= 0.5 * sp[i][2] * fmi[2]; + emag -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + emag *= hbar; } + fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; @@ -259,16 +260,12 @@ void FixForceSpin::set_magneticforce() double FixForceSpin::compute_scalar() { - double emag_all = 0.0; - // only sum across procs one time + //printf("test inside compute_scalar \n"); if (eflag == 0) { MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world); eflag = 1; } - - emag_all *= hbar; - return emag_all; } diff --git a/src/SPIN/fix_force_spin.h b/src/SPIN/fix_force_spin.h index 1f2b36d8e7..dfc526088e 100644 --- a/src/SPIN/fix_force_spin.h +++ b/src/SPIN/fix_force_spin.h @@ -38,8 +38,8 @@ class FixForceSpin : public Fix { double compute_scalar(); int zeeman_flag, aniso_flag; - void compute_zeeman(int, double fmi[3]); - void compute_anisotropy(int, double spi[3], double fmi[3]); + void compute_zeeman(int, double [3]); + void compute_anisotropy(int, double [3], double [3]); protected: int style; // style of the magnetic force @@ -49,7 +49,7 @@ class FixForceSpin : public Fix { int ilevel_respa; int time_origin; int eflag; - double emag; + double emag, emag_all; int varflag; int magfieldstyle; diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index a79d24a570..764f35e49b 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -60,7 +60,9 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : lockpairspinexchange(NULL), lockpairspinsocneel(NULL), lockforcespin(NULL), locklangevinspin(NULL) { - + +//#define INIT1 +#if defined INIT1 if (narg != 4) error->all(FLERR,"Illegal fix integration/spin command"); time_integrate = 1; @@ -77,11 +79,48 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : mpi_flag = 1; } else error->all(FLERR,"Illegal fix integration/spin command"); } else error->all(FLERR,"Illegal fix integration/spin command"); +#endif + + +#define INIT2 +#if defined INIT2 + if (narg < 4) error->all(FLERR,"Illegal fix/integration/spin command"); + + time_integrate = 1; + + extra = NONE; + mpi_flag = NONE; + mech_flag = 1; + + if (strcmp(arg[2],"integration/spin") == 0) { + extra = SPIN; + } else error->all(FLERR,"Illegal fix integration/spin command"); + + int iarg = 3; + while (iarg < narg) { + if (strcmp(arg[iarg],"serial") == 0){ + mpi_flag = 0; + iarg += 1; + } else if (strcmp(arg[iarg],"mpi") == 0) { + mpi_flag = 1; + iarg += 1; + } else if (strcmp(arg[iarg],"lattice") == 0) { + if (iarg+2 > narg) error->all(FLERR,"Illegal fix/integration/spin command"); + if (strcmp(arg[iarg+1],"no") == 0) mech_flag = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) mech_flag = 1; + else error->all(FLERR,"Illegal fix/integration/spin command"); + iarg += 2; + } else error->all(FLERR,"Illegal fix langevin command"); + } - // error checks +#endif + if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); + if (mpi_flag = NONE) + error->all(FLERR,"Illegal fix/integration/spin command"); + magpair_flag = 0; exch_flag = 0; soc_neel_flag = soc_dmi_flag = 0; @@ -97,13 +136,11 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : FixIntegrationSpin::~FixIntegrationSpin() { - memory->destroy(rsec); memory->destroy(stack_head); memory->destroy(stack_foot); memory->destroy(forward_stacks); memory->destroy(backward_stacks); - } /* ---------------------------------------------------------------------- */ @@ -225,14 +262,16 @@ void FixIntegrationSpin::initial_integrate(int vflag) int *mask = atom->mask; // update half v for all atoms - - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (rmass) dtfm = dtf / rmass[i]; - else dtfm = dtf / mass[type[i]]; - v[i][0] += dtfm * f[i][0]; - v[i][1] += dtfm * f[i][1]; - v[i][2] += dtfm * f[i][2]; + + if (mech_flag) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + } } } @@ -276,15 +315,16 @@ void FixIntegrationSpin::initial_integrate(int vflag) // update x for all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - x[i][0] += dtv * v[i][0]; - x[i][1] += dtv * v[i][1]; - x[i][2] += dtv * v[i][2]; + if (mech_flag) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + x[i][0] += dtv * v[i][0]; + x[i][1] += dtv * v[i][1]; + x[i][2] += dtv * v[i][2]; } + } } - // update half s for all particles if (extra == SPIN) { @@ -675,13 +715,15 @@ void FixIntegrationSpin::final_integrate() // update half v for all particles - for (int i = 0; i < nlocal; i++) { - if (mask[i] & groupbit) { - if (rmass) dtfm = dtf / rmass[i]; - else dtfm = dtf / mass[type[i]]; - v[i][0] += dtfm * f[i][0]; - v[i][1] += dtfm * f[i][1]; - v[i][2] += dtfm * f[i][2]; + if (mech_flag) { + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) { + if (rmass) dtfm = dtf / rmass[i]; + else dtfm = dtf / mass[type[i]]; + v[i][0] += dtfm * f[i][0]; + v[i][1] += dtfm * f[i][1]; + v[i][2] += dtfm * f[i][2]; + } } } diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index 7f55368922..6d79b7d6e6 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -45,6 +45,8 @@ class FixIntegrationSpin : public Fix { protected: int extra, mpi_flag; + int mech_flag; // mech_flag = 0 if spins only + // mech_flag = 1 if spin-lattice calc. double dtv,dtf,dts; // velocity, force, and spin timesteps diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp index 1fc4cc6c44..575b5f53d4 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_me.cpp @@ -164,18 +164,16 @@ void PairSpinMe::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - if (newton_pair || j < nlocal) { // => to be corrected -// if (newton_pair_spin) { - f[j][0] += fj[0]; - f[j][1] += fj[1]; - f[j][2] += fj[2]; + // check newton pair => see if needs correction + if (newton_pair || j < nlocal) { + f[j][0] -= fj[0]; + f[j][1] -= fj[1]; + f[j][2] -= fj[2]; } if (eflag) { if (rsq <= cut_me_2) { - evdwl -= spi[0]*fmi[0]; - evdwl -= spi[1]*fmi[1]; - evdwl -= spi[2]*fmi[2]; + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= hbar; } else evdwl = 0.0; } From 3abb7f0eafe49ff802d3dc361c2ebcb600886776 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 17 Jan 2018 14:24:34 -0700 Subject: [PATCH 048/158] Commit JT 011718 Correction bug in fix/integration/spin --- examples/SPIN/in.spin.cobalt | 4 +-- src/SPIN/fix_integration_spin.cpp | 43 ++++++++++--------------------- src/SPIN/fix_integration_spin.h | 3 ++- 3 files changed, 18 insertions(+), 32 deletions(-) diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt index ce3008d3d4..36d3cfd85f 100644 --- a/examples/SPIN/in.spin.cobalt +++ b/examples/SPIN/in.spin.cobalt @@ -6,7 +6,7 @@ clear units metal dimension 3 #boundary p p p -boundary p p f +boundary p p p #newton off @@ -119,6 +119,6 @@ thermo_modify format float %20.15g dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 10000 +run 10 #run 10000 diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 764f35e49b..dc91b5cc9f 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -60,30 +60,7 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : lockpairspinexchange(NULL), lockpairspinsocneel(NULL), lockforcespin(NULL), locklangevinspin(NULL) { - -//#define INIT1 -#if defined INIT1 - if (narg != 4) error->all(FLERR,"Illegal fix integration/spin command"); - - time_integrate = 1; - extra = NONE; - mpi_flag = NONE; - - int iarg = 2; - if (strcmp(arg[iarg],"integration/spin") == 0) { - extra = SPIN; - if (strcmp(arg[iarg+1],"serial") == 0){ - mpi_flag = 0; - } else if (strcmp(arg[iarg+1],"mpi") == 0) { - mpi_flag = 1; - } else error->all(FLERR,"Illegal fix integration/spin command"); - } else error->all(FLERR,"Illegal fix integration/spin command"); -#endif - - -#define INIT2 -#if defined INIT2 if (narg < 4) error->all(FLERR,"Illegal fix/integration/spin command"); time_integrate = 1; @@ -97,6 +74,7 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal fix integration/spin command"); int iarg = 3; + while (iarg < narg) { if (strcmp(arg[iarg],"serial") == 0){ mpi_flag = 0; @@ -113,12 +91,10 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : } else error->all(FLERR,"Illegal fix langevin command"); } -#endif - if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); - if (mpi_flag = NONE) + if (mpi_flag == NONE) error->all(FLERR,"Illegal fix/integration/spin command"); magpair_flag = 0; @@ -231,15 +207,24 @@ void FixIntegrationSpin::init() // perform the sectoring if mpi integration - if (mpi_flag) sectoring(); + if (mpi_flag) { + sectoring(); + + // grow tables of stacking variables + + stack_head = memory->grow(stack_head,nsectors,"integration/spin:stack_head"); + stack_foot = memory->grow(stack_foot,nsectors,"integration/spin:stack_foot"); + forward_stacks = memory->grow(forward_stacks,atom->nmax,"integration/spin:forward_stacks"); + backward_stacks = memory->grow(backward_stacks,atom->nmax,"integration/spin:backward_stacks"); + } // grow tables of stacking variables - + /* stack_head = memory->grow(stack_head,nsectors,"integration/spin:stack_head"); stack_foot = memory->grow(stack_foot,nsectors,"integration/spin:stack_foot"); forward_stacks = memory->grow(forward_stacks,atom->nmax,"integration/spin:forward_stacks"); backward_stacks = memory->grow(backward_stacks,atom->nmax,"integration/spin:backward_stacks"); - +*/ } /* ---------------------------------------------------------------------- */ diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index 6d79b7d6e6..15471278ab 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -44,7 +44,8 @@ class FixIntegrationSpin : public Fix { void pre_neighbor(); protected: - int extra, mpi_flag; + int extra; + int mpi_flag; //mpi_flag = if parallel algorithm int mech_flag; // mech_flag = 0 if spins only // mech_flag = 1 if spin-lattice calc. From 05a7e5011fc27306f8d8b95865abdeeea97f4324 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 23 Jan 2018 17:23:05 -0700 Subject: [PATCH 049/158] Commit JT 012318 --- examples/SPIN/in.spin.cobalt | 3 ++- src/SPIN/fix_integration_spin.cpp | 6 +++--- 2 files changed, 5 insertions(+), 4 deletions(-) diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt index 36d3cfd85f..61ffa3f03d 100644 --- a/examples/SPIN/in.spin.cobalt +++ b/examples/SPIN/in.spin.cobalt @@ -87,7 +87,8 @@ neigh_modify every 10 check yes delay 20 #fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -fix 3 all integration/spin mpi +#fix 3 all integration/spin mpi +fix 3 all integration/spin serial lattice no #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index dc91b5cc9f..a2724b106e 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -88,14 +88,14 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg+1],"yes") == 0) mech_flag = 1; else error->all(FLERR,"Illegal fix/integration/spin command"); iarg += 2; - } else error->all(FLERR,"Illegal fix langevin command"); + } else error->all(FLERR,"Illegal fix/integration/spin command"); } if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); - if (mpi_flag == NONE) - error->all(FLERR,"Illegal fix/integration/spin command"); + //if (mpi_flag == NONE) + // error->all(FLERR,"Illegal fix/integration/spin command"); magpair_flag = 0; exch_flag = 0; From 755bda22755f44124d504dfd3345978cfae6eaca Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 1 Feb 2018 15:31:01 -0700 Subject: [PATCH 050/158] Commit JT 020118 --- examples/SPIN/in.spin.cobalt | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt index 61ffa3f03d..1f740f0741 100644 --- a/examples/SPIN/in.spin.cobalt +++ b/examples/SPIN/in.spin.cobalt @@ -120,6 +120,5 @@ thermo_modify format float %20.15g dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 10 -#run 10000 +run 1000 From 642c8f9859b9ea3b99fad369efc4d59b71e2b60a Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 5 Feb 2018 14:22:48 -0700 Subject: [PATCH 051/158] Commit JT 020518 Begin work documentation --- doc/src/Eqs/pair_spin_exchange_function.pdf | Bin 0 -> 71498 bytes doc/src/Eqs/pair_spin_exchange_function.tex | 13 +++ .../Eqs/pair_spin_exchange_interaction.pdf | Bin 0 -> 61879 bytes .../Eqs/pair_spin_exchange_interaction.tex | 11 +++ doc/src/compute_spin.txt | 28 ++++-- doc/src/pair_spin_exchange.txt | 82 ++++++++++++++++++ examples/SPIN/in.spin.cobalt | 4 +- src/SPIN/fix_integration_spin.cpp | 1 - 8 files changed, 130 insertions(+), 9 deletions(-) create mode 100644 doc/src/Eqs/pair_spin_exchange_function.pdf create mode 100644 doc/src/Eqs/pair_spin_exchange_function.tex create mode 100644 doc/src/Eqs/pair_spin_exchange_interaction.pdf create mode 100644 doc/src/Eqs/pair_spin_exchange_interaction.tex create mode 100644 doc/src/pair_spin_exchange.txt diff --git a/doc/src/Eqs/pair_spin_exchange_function.pdf b/doc/src/Eqs/pair_spin_exchange_function.pdf new file mode 100644 index 0000000000000000000000000000000000000000..4c80a14de8af12257d7f37e40da1da99970def9d GIT binary patch literal 71498 zcma(2L$EMRuy%=V+qUifZriqP+qP}nwr$(CZM(l4w@*ZO^cnm)%BqMO)e|+ywTe_; 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+\usepackage{varwidth} +\usepackage[utf8x]{inputenc} +\usepackage{amsmath,amssymb,amsthm,bm} +\begin{document} +\begin{varwidth}{50in} + \begin{equation} + \bm{H}_{exchange} ~=~ -\sum_{i,j,i\neq j}^{N} {J} \left(r_{ij} \right)\, \vec{s}_{i}\cdot \vec{s}_{j} \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt index 4cef1c0143..9067a9859f 100644 --- a/doc/src/compute_spin.txt +++ b/doc/src/compute_spin.txt @@ -25,20 +25,35 @@ Define a computation that calculates the magnetic quantities for a system of atoms having spins. This compute calculates 6 magnetic quantities. -The three first ones are the x,y and z cooredinates of the total magnetization. + +The three first quantities are the x,y and z coordinates of the total magnetization. + The fourth quantity is the norm of the total magnetization. + The fifth one is referred to as the spin temperature, according to the work of "(Nurdin)"_#Nurdin1. The sixth quantity is the magnetic energy. +The simplest way to output the results of the compute spin calculation +is to define some of the quantities as variables, and to use the thermo and +thermo_style commands, for example +for example: -A simple way to output the results of the compute spin -calculation to a file is to use the "fix ave/time"_fix_ave_time.html -command, for example: +compute out_mag all compute/spin :pre + +variable mag_z equal c_out_mag\[4\] +variable mag_norm equal c_out_mag\[5\] +variable temp_mag equal c_out_mag\[7\] :pre + +thermo 10 +thermo_style custom step v_mag_z v_mag_norm v_temp_mag :pre + +This serie of commands evaluates the total magnetization along z, the norm of +the total magnetization, and the magnetic temperature. Three variables are +assigned to those quantities. The thermo and thermo_style commands print them +every 10 timesteps. -compute mag all compute/spin -fix outmag all ave/time 1 1 50 c_mag[2] c_mag[3] c_mag[4] c_mag[7] file mag.dat [Output info:] @@ -50,6 +65,7 @@ metal units ("units"_units.html). The {spin} compute is part of the SPIN package. This compute is only enabled if LAMMPS was built with this package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. +The atom_style has to be "spin" for this compute to be valid. [Related commands:] none diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt new file mode 100644 index 0000000000..cd94984230 --- /dev/null +++ b/doc/src/pair_spin_exchange.txt @@ -0,0 +1,82 @@ + + + + +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style pair/spin/exchange command :h3 + +[Syntax:] + +pair_style pair/spin/exchange cutoff :pre + +cutoff = global cutoff pair (distance in metal units) :ulb,l + +:ule + +[Examples:] + +pair_style pair/spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 :pre + +[Description:] + +Style {pair/spin/exchange} computes the exchange interaction between +pairs of magnetic spins. + +:c,image(Eqs/pair_spin_exchange_interaction.pdf) + +where si and sj are two neighboring magnetic spins of two particles, +rij = ri - rj is the inter-atomic distance between the two particles, +and J(rij) is a function defining the intensity and the sign of the exchange +interaction. + +This function is defined as: + +:c,image(Eqs/pair_spin_exchange_function.pdf) + +where a, b and d are the three constants defined in the associated "pair_coeff" +command. + +More explanations the {pair/spin/exchange} and its parametrization are reported +in "(Tranchida)"_#Tranchida1. + + + +The {lj/cut} and {lj/cut/coul/long} pair styles support the use of the +{inner}, {middle}, and {outer} keywords of the "run_style +respa"_run_style.html command, meaning the pairwise forces can be + +:line + +[Restrictions:] + +All the {pair/spin} styles are part of the SPIN package. +These styles are only enabled if LAMMPS was built with this package, and +if the atom_style "spin" was declared. +See the "Making LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"eam" + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + +:link(Tranchida1) +[(Tranchida)]https://arxiv.org/abs/1801.10233 + diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt index 1f740f0741..dc93920585 100644 --- a/examples/SPIN/in.spin.cobalt +++ b/examples/SPIN/in.spin.cobalt @@ -43,7 +43,7 @@ set group all spin/random 31 1.72 #set group single_spin spin/random 11 1.72 #velocity all create 200 4928459 rot yes dist gaussian -velocity all create 10 4928459 rot yes dist gaussian +velocity all create 200 4928459 rot yes dist gaussian #Magneto-mechanic interactions for bulk fcc Cobalt #pair_style pair/spin/exchange 4.0 @@ -88,7 +88,7 @@ neigh_modify every 10 check yes delay 20 #Magnetic integration fix #fix 3 all integration/spin mpi -fix 3 all integration/spin serial lattice no +fix 3 all integration/spin serial lattice yes #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index a2724b106e..8a21463b7f 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -297,7 +297,6 @@ void FixIntegrationSpin::initial_integrate(int vflag) } else error->all(FLERR,"Illegal fix integration/spin command"); } - // update x for all particles if (mech_flag) { From 6490ee46b775bfe1d5ea9e26887ce7c820248d30 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 6 Feb 2018 10:42:22 -0700 Subject: [PATCH 052/158] Commit JT 020618 - Documentation - Memory leaks solved --- doc/src/Eqs/force_spin_aniso.pdf | Bin 0 -> 54854 bytes doc/src/Eqs/force_spin_aniso.tex | 11 ++++++ doc/src/Eqs/force_spin_zeeman.pdf | Bin 0 -> 55223 bytes doc/src/Eqs/force_spin_zeeman.tex | 11 ++++++ doc/src/fix_force_spin.txt | 51 +++++++++++-------------- doc/src/pair_spin_exchange.txt | 30 +++++---------- examples/SPIN/in.spin.cobalt | 7 ++-- src/SPIN/compute_spin.cpp | 1 + src/SPIN/fix_integration_spin.cpp | 60 +++++++++++------------------- src/SPIN/fix_integration_spin.h | 3 +- src/atom.cpp | 4 ++ 11 files changed, 84 insertions(+), 94 deletions(-) create mode 100644 doc/src/Eqs/force_spin_aniso.pdf create mode 100644 doc/src/Eqs/force_spin_aniso.tex create mode 100644 doc/src/Eqs/force_spin_zeeman.pdf create mode 100644 doc/src/Eqs/force_spin_zeeman.tex diff --git a/doc/src/Eqs/force_spin_aniso.pdf b/doc/src/Eqs/force_spin_aniso.pdf new file mode 100644 index 0000000000000000000000000000000000000000..29a2b49ca6441946964429c0c7ab4970b9cec648 GIT binary patch literal 54854 zcma&tLy#s+v@qzmY@2V{w(aWbvhD7&ZQEV8ZQHhO+s1qmGk0Pl<}UuTI=RTrIhhd| z`DBtSh)K{hGqA&w&n^zF!m<)E5!o795b^QBGX65PF?aey#KO%+^nV8|qr_h;CsPL^ zMhPoJCsQ#~V_OqbSOEc8M<)kULu**K^{fOr*+C}ckee?I?&i?xX-O98xGrdh{M|CB zz9*uv*$LR|tsNVqhEyBJ`$dtQ$%pBT?cZD1y%r>5a6Kp;KWw7*lJgLgKoUH9Tn?Ep&e;@`;tz)bARLV)fGK zKQ+U1rCUL?p~2y6Az_HexI*vC=hf3&kJ!2p5Esx~VZ(%w<_ z0isRWoeFDeWAgtL?7!^4V#Bg9{r{@YOvKE_#Qi@#U?F1X=4Ah$(SJSqpOlD$o0a4L zv^mkvP%4QR^&DL=Qj9V%MDxUXFM35U)j`NaN#G)-c`t}0;zgXoJW5Fv^B52yAZOyx z^AHf|e>vN?PBOi}eXBgxmu0$LkJHj#($Y@gI78#h;v&%cQOd*p3W9|Cg*5%ryF)Ob zp#h*nLHfl1X2B^s6RlFNa5I)2$UL50qUbK6Y$>e#|zE17#gLGu!j*A)Yh6`>-_Blek<|{Ai}|+ z?%UY|V8~OULV^r{yc;CZE~06pfIb6KNr;%JXl{YjZb!O`RE(M^D89bFhP5TJOrU4^ zqmuR=1SZGex6dOcajt^TJ}D}I<*lD^t{u=S zjByht0^Fbi?3eQ+AVg2$Ro|ei2N2*VI0fPtB>W@uLiw&vg8k{rgbga}=Hb8R&(sRn zi*pPDfo*XPQvj+E0ASiY!$Q8?3+x>Z{OV;wswKs|{Wv%9D~@0WM47&Z<{*K?JcztO zfAsSC*rUJwgWNDfXidcJUqFMEe2e>P&*6cG2{!m3q`Eh6y|xPy#Q%C3!+~^l_!b`+ zTag{aM|^k=J}>?0Gmta+X>Joz1i<7*l_nLE0nQQpAcb_qeK45d9s|Bz0({cy@I_|z zpc(yGlOfr_kKu>Dr3I%dRNeg2vnyqU4M{hmVr z?&e^?Bd-RBfV%y3{kRCh5P^R{ybD(Bx{m(XzWJKI>A(E+*cP5$?A>k5d|>VV+y(L* z68ii8H|1H}a40XfR|fohM?v;fKVmtQr_YQ3XQLtz)L1+p)b;LFozzeuy%tcKhyo8` z|798boejp(1qF}DF7n#z)8z;dAtJi%@zPim-mJU90A4owbmVHNel-+A;s@BhlM5=s zNCU9L!J!fiLu2`+0kcGvzq4{ddRFj=NZ=)NYl#7LUC4f{pwiEl#q;w36rjHR%uWqI zWom2+6xS_Qz$H+Xs9TCmEvSbR#51^OrUwHl7*dGXq+tO%Os8?9;dB~^K*RYJ%v1mi zY-LVHdJCFu7-iVWNgCAjdUB7S7)AS6$=Rg>XNlW6GVXYZb(+;|w%_^;HB4aMck*(b z5oOFXYBr1wxs!5L%7##zP!F9(Z40jN2Bj_5deE}xva`o<|NO6*jVAAFZ>I)hmQ8{E zhrtEcxKoj_%=4<#LWF9FZ;c_}D4}DO**79Q5t@8ZreEF>+0Og^^$<*M?}PT4_XT29 z#6@{x=EOHn$ErzOTr;^#VI3n~#gLSb^1Lpuh@4Zy=zGb*KAB#}PL}v(k zq!j)3CXnUlQB@@K);oT0g0?|;@jjcR=;NnD-NMh3qt#{wk@8B@6xXg1$yH%P?uCSQ z{`nB&_89XxNxjafto&1YD7hLdKf~=PYAJwbX7wTXT=B-nhT|%YWUfTYEON#4FB>q>B?_qi8QE=W8D8^s%K=sxq zVvejuUIh{FD_}9j=PuviGn=~^eO+JqxXP7!NB1np|DCQpL zw6k(=)|ut;Ky8nbHbqbqICnBJF#p2a;l*Q46p;vI@93*W!76pu%{l8Hcl5bs=ge-Z z_snB-JF+$?Ir}Ul5_HA&tJx-p$p3qY0Rdw4<``{wv&F=D ze|K`*bo@FHR-(7+Hk#p(JF8!NK48LOy~rY&v3G( zDYK8F8gFa8@5&@u0d4Un{^yS;XsYi;4lJ8&wMWjFk)2==48_Yy@MP5>N@g?}|8r}N zpLKdw68+n1Z96;e!L*v4KxW0fD#IIl3axZHO`-EI8i-{dojV(^*VjXbffIKS|2Fq5 zqd2~X>vD(jjX8FSQ){Y;=!1aas-LWRPYl$`Z?nFiDNX$-MS^bi^%mKFm(VK)jVlI_ zoAy&}FcGs&qLcfCnx`?EtbrHnf7hW|i2A{YLEdpJsV8{IA_NcrwyKtA_qsab@@zf5 zahT?wj7BEg=AVy#zf83VM{1wu2U|+fH2s}xx4E#5leYjf6%9H9W4CH@E16D(8&>XV zxz%d$#$r`XS?id-nhS922u-FcRyOMk4XcGX(~`%pAVKaPLpr%&}puqA(gVa1O%BCry6$Oq{ zQ~Abe1^iT|kinTT@MRlmBQNI0P+7d;P%~}z>Hb_17SRm-=|E@PXq-M$GQ`8Ran(lTdR ziy7)ZivS$&Nn%BWtYS@5pI1s&4Dw6_k}$&A9xcQzVFFpFKl4VzN_v@rLy+j`06w7T^O ztsZm3lzOg&lwuNeadh0c%^r8~GW1f1*^o{Bmx6;yH0*(sRXa`DA@iqPql5#O9enG8 z-H2a4mn{?0xNiZTdOv>|{bfQ9ohm_i=#JT4J(Im*6W`ZZq1q6{v$Cd(qvwUAWN9V! z>e8vL9E)#=``xWZgPG?7$J8;2)zDL?EPQG;?(cdLb)-gTNhMn+9t_C)+O*u+U*dNr zOVS5rGa@}&EFsHhE(^xb5QD(

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z5llA1T$MkPGmMs8qjJ$V2W>J4?z@-Th3q{7iy%~+xur+T##wW?Cb%B|0OM649}XSz zTjxSeq2SmlnQ`aPAV7r5fYeBV*q(iUE|)pnb0lLj4M~LCS{}&)dktd()*?Wl#m_+j zaqR{PD3CFuvFW-9dgV(Y0Q*%KF`imj#d$rXIBxS&7|LnH0|Bm9;7?kZ$H z;68K;z+o{B#lw(-=(|r{o&$G7kWSia8W25<1{LxrPjO2353&CMr08Df z$lAtPT&>&V&`g;$`|afAQ+5&{W>ItubO2RXVAY+Q$mp5?RgetmM@Tojkwg(Ozh_6j zM3fOQf+ArZHF5TuZiptSO^pa1#sdoZ6GWMtAhND2e?1r>RC8vHu{0P(NoZhxIZ{4G2@0006228HSY!6^X{BDm6OHxWW#v86Gn81|Eq$sD>r zLZzR1GGi*^rc>HelpYabmW&;38sml!EHb%Vy<5rN4x)BlYX~|lPuxQqX0RCt&aB_z zu~!u#$%`C+D9D%Hu-V6eC>1fMJ|l&ML=+$bA_ d. @@ -115,7 +115,7 @@ gamma_t is in units of (1/(time*distance)). Note that in the Hookean case, Kn can be thought of as a linear spring constant with units of force/distance. In the Hertzian case, Kn is like a non-linear spring constant with units of force/area or -pressure, and as shown in the "(Zhang)"_#Zhang3 paper, Kn = 4G / +pressure, and as shown in the "(Zhang)"_#Zhang4 paper, Kn = 4G / (3(1-nu)) where nu = the Poisson ratio, G = shear modulus = E / (2(1+nu)), and E = Young's modulus. Similarly, Kt = 4G / (2-nu). (NOTE: in an earlier version of the manual, we incorrectly stated that @@ -267,5 +267,5 @@ p 5382-5392 (1996). [(Silbert)] Silbert, Ertas, Grest, Halsey, Levine, Plimpton, Phys Rev E, 64, p 051302 (2001). -:link(Zhang3) +:link(Zhang4) [(Zhang)] Zhang and Makse, Phys Rev E, 72, p 011301 (2005). diff --git a/doc/src/pair_meam_spline.txt b/doc/src/pair_meam_spline.txt index 6653b397a0..086854a0eb 100644 --- a/doc/src/pair_meam_spline.txt +++ b/doc/src/pair_meam_spline.txt @@ -164,5 +164,9 @@ for more info. Kress, Modelling Simulation Materials Science Engineering, 8, 825 (2000). +<<<<<<< HEAD :link(Zhang4) +======= +:link(Zhang2) +>>>>>>> Documentation V1 [(Zhang)] Zhang and Trinkle, Computational Materials Science, 124, 204-210 (2016). diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index 01bd2edc31..c1b20dfe94 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -45,7 +45,7 @@ The coefficients a, b, and d need to be fitted so that the function above matche the value of the exchange interaction for the N neighbor shells taken into account. Examples and more explanations about this function and its parametrization are reported -in "(Tranchida)"_#Tranchida1. +in "(Tranchida)"_#Tranchida3. From this exchange interaction, each spin i will be submitted to a magnetic torque omega, and its associated atom can be submitted to a @@ -57,7 +57,7 @@ force F for spin-lattice calculations (see with h the Planck constant (in metal units). More details about the derivation of these torques/forces are reported in -"(Tranchida)"_#Tranchida1. +"(Tranchida)"_#Tranchida3. :line @@ -77,6 +77,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. :line -:link(Tranchida1) -[(Tranchida)]https://arxiv.org/abs/1801.10233 - +:link(Tranchida3) +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. diff --git a/doc/src/pair_spin_me.txt b/doc/src/pair_spin_me.txt index 149a4c5f2c..8b3b69fdee 100644 --- a/doc/src/pair_spin_me.txt +++ b/doc/src/pair_spin_me.txt @@ -45,7 +45,7 @@ force F for spin-lattice calculations (see with h the Planck constant (in metal units). More details about the derivation of these torques/forces are reported in -"(Tranchida)"_#Tranchida1. +"(Tranchida)"_#Tranchida4. :line @@ -68,6 +68,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. :link(Katsura1) [(Katsura)] H. Katsura, N. Nagaosa, A.V. Balatsky. Phys. Rev. Lett., 95(5), 057205. (2005) -:link(Tranchida1) -[(Tranchida)] J. Tranchida, S.J. Plimpton, P. Thibaudeau, A.P. Thompson. -arXiv preprint arXiv:1801.10233. (2018) +:link(Tranchida4) +[(Tranchida)] Tranchida, Plimpton, Thibaudeau, and Thompson. diff --git a/doc/src/pair_spin_soc_dmi.txt b/doc/src/pair_spin_soc_dmi.txt index e669b7ccfd..acbd5148ad 100644 --- a/doc/src/pair_spin_soc_dmi.txt +++ b/doc/src/pair_spin_soc_dmi.txt @@ -49,7 +49,7 @@ the value of the DM interaction for the N neighbor shells taken into account. Examples and more explanations about this function and its parametrization are reported -in "(Tranchida)"_#Tranchida1. +in "(Tranchida)"_#Tranchida5. From this DM interaction, each spin i will be submitted to a magnetic torque omega and its associated atom to a force F (for spin-lattice calculations only), @@ -60,7 +60,7 @@ such as: with h the Planck constant (in metal units). More details about the derivation of these torques/forces are reported in -"(Tranchida)"_#Tranchida1. +"(Tranchida)"_#Tranchida5. :line @@ -80,6 +80,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. :line -:link(Tranchida1) -[(Tranchida)]https://arxiv.org/abs/1801.10233 - +:link(Tranchida5) +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. diff --git a/doc/src/pair_spin_soc_neel.txt b/doc/src/pair_spin_soc_neel.txt index 5f24234d0c..ffe0fed3c2 100644 --- a/doc/src/pair_spin_soc_neel.txt +++ b/doc/src/pair_spin_soc_neel.txt @@ -49,7 +49,7 @@ the value of the DM interaction for the N neighbor shells taken into account. Examples and more explanations about this function and its parametrization are reported -in "(Tranchida)"_#Tranchida1. +in "(Tranchida)"_#Tranchida6. From this DM interaction, each spin i will be submitted to a magnetic torque omega and its associated atom to a force F (for spin-lattice calculations only), @@ -60,7 +60,7 @@ such as: with h the Planck constant (in metal units). More details about the derivation of these torques/forces are reported in -"(Tranchida)"_#Tranchida1. +"(Tranchida)"_#Tranchida6. :line @@ -80,6 +80,6 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. :line -:link(Tranchida1) -[(Tranchida)]https://arxiv.org/abs/1801.10233 +:link(Tranchida6) +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. From 65b7e43a912e5894f953ffba836bec56890e3954 Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 21 Mar 2018 07:55:41 -0600 Subject: [PATCH 067/158] Examples and docs --- examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc | 1 + .../Co_PurjaPun_2012.eam.alloy | 6006 ----------------- examples/SPIN/curie_temperature/compliance.py | 95 - examples/SPIN/curie_temperature/displace.mod | 142 - .../SPIN/curie_temperature/in.spin.cobalt | 59 - .../in.spin.curie_temperature | 204 - examples/SPIN/curie_temperature/init.mod | 55 - examples/SPIN/curie_temperature/potential.mod | 30 - examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy | 6006 ----------------- examples/SPIN/dev/in.spin.cobalt | 129 - examples/SPIN/dev/in.spin.kagome | 126 - .../exchange_fit_fcc_ni/exchange_fcc_ni.dat | 5 + .../exchange_fit_fcc_ni/exchange_fit.py | 32 + examples/SPIN/nickel/in.spin.nickel | 14 +- examples/SPIN/skyrmion/in.spin.skyrmion | 81 - 15 files changed, 45 insertions(+), 12940 deletions(-) delete mode 100644 examples/SPIN/curie_temperature/Co_PurjaPun_2012.eam.alloy delete mode 100755 examples/SPIN/curie_temperature/compliance.py delete mode 100644 examples/SPIN/curie_temperature/displace.mod delete mode 100644 examples/SPIN/curie_temperature/in.spin.cobalt delete mode 100644 examples/SPIN/curie_temperature/in.spin.curie_temperature delete mode 100644 examples/SPIN/curie_temperature/init.mod delete mode 100644 examples/SPIN/curie_temperature/potential.mod delete mode 100644 examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy delete mode 100644 examples/SPIN/dev/in.spin.cobalt delete mode 100644 examples/SPIN/dev/in.spin.kagome create mode 100644 examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat create mode 100644 examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py delete mode 100644 examples/SPIN/skyrmion/in.spin.skyrmion diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index 5f74afbd5b..8428e1fe9e 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -36,6 +36,7 @@ fix 3 all integration/spin lattice yes timestep 0.0001 +# compute and output options compute out_mag all compute/spin compute out_pe all pe diff --git a/examples/SPIN/curie_temperature/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/curie_temperature/Co_PurjaPun_2012.eam.alloy deleted file mode 100644 index 3af058baf7..0000000000 --- a/examples/SPIN/curie_temperature/Co_PurjaPun_2012.eam.alloy +++ /dev/null @@ -1,6006 +0,0 @@ -Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) -Data below r = 1.5 A is extrapolated. 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1.069732028902882e-06 1.020515399241352e-06 9.730112822753146e-07 9.271798002921477e-07 8.829815278752155e-07 - 8.403775374680640e-07 7.993293716485992e-07 7.597989809176624e-07 7.217487560416926e-07 6.851415619710593e-07 - 6.499407524191172e-07 6.161100929136179e-07 5.836137918783888e-07 5.524166028233452e-07 5.224836968385216e-07 - 4.937806609639881e-07 4.662735849361845e-07 4.399289991547822e-07 4.147139110260500e-07 3.905957813609555e-07 - 3.675425084859321e-07 3.455225231396512e-07 3.245046871736890e-07 3.044582778536548e-07 2.853530928283095e-07 - 2.671593859185241e-07 2.498478511400059e-07 2.333896726605378e-07 2.177564985206194e-07 2.029204500538344e-07 - 1.888541210793108e-07 1.755305458522738e-07 1.629232393506973e-07 1.510062144201093e-07 1.397539174372155e-07 - 1.291412703741045e-07 1.191437050672961e-07 1.097370923617762e-07 1.008977778162274e-07 9.260259669902208e-08 - 8.482883141984319e-08 7.755426670738778e-08 7.075715683240311e-08 6.441620467100832e-08 5.851063608240125e-08 - 5.302013495440350e-08 4.792483459927075e-08 4.320538955913144e-08 3.884291294265582e-08 3.481898425658018e-08 - 3.111569527451850e-08 2.771559342817648e-08 2.460171067137196e-08 2.175758348333717e-08 1.916719757773861e-08 - 1.681503457183268e-08 1.468607978947252e-08 1.276576812429566e-08 1.104003874048358e-08 9.495328649625366e-09 - 8.118528715645258e-09 6.897042498203040e-09 5.818760232281117e-09 4.872032311209139e-09 4.045732447740840e-09 - 3.329210679517489e-09 2.712284881132093e-09 2.185301687016959e-09 1.739076161987666e-09 1.364901589086205e-09 - 1.054599065845252e-09 8.004535320102697e-10 5.952414597054672e-10 4.322622496028902e-10 3.052766304104823e-10 - 2.085502003918036e-10 1.368642901349301e-10 8.546164059834664e-11 5.010215808832263e-11 2.705311520847365e-11 - 1.304599438344934e-11 5.339090781311160e-12 1.692041320615927e-12 3.321208355096226e-13 6.781366937015517e-15 diff --git a/examples/SPIN/curie_temperature/compliance.py b/examples/SPIN/curie_temperature/compliance.py deleted file mode 100755 index 6ef35be553..0000000000 --- a/examples/SPIN/curie_temperature/compliance.py +++ /dev/null @@ -1,95 +0,0 @@ -#!/usr/bin/env python - -# This file reads in the file log.lammps generated by the script ELASTIC/in.elastic -# It prints out the 6x6 tensor of elastic constants Cij -# followed by the 6x6 tensor of compliance constants Sij -# It uses the same conventions as described in: -# Sprik, Impey and Klein PRB (1984). -# The units of Cij are whatever was used in log.lammps (usually GPa) -# The units of Sij are the inverse of that (usually 1/GPa) - -from numpy import zeros -from numpy.linalg import inv - -# define logfile layout - -nvals = 21 -valpos = 4 -valstr = '\nElastic Constant C' - -# define order of Cij in logfile - -cindices = [0]*nvals -cindices[0] = (0,0) -cindices[1] = (1,1) -cindices[2] = (2,2) -cindices[3] = (0,1) -cindices[4] = (0,2) -cindices[5] = (1,2) -cindices[6] = (3,3) -cindices[7] = (4,4) -cindices[8] = (5,5) -cindices[9] = (0,3) -cindices[10] = (0,4) -cindices[11] = (0,5) -cindices[12] = (1,3) -cindices[13] = (1,4) -cindices[14] = (1,5) -cindices[15] = (2,3) -cindices[16] = (2,4) -cindices[17] = (2,5) -cindices[18] = (3,4) -cindices[19] = (3,5) -cindices[20] = (4,5) - -# open logfile - -logfile = open("log.lammps",'r') - -txt = logfile.read() - -# search for 21 elastic constants - -c = zeros((6,6)) -s2 = 0 - -for ival in range(nvals): - s1 = txt.find(valstr,s2) - if (s1 == -1): - print "Failed to find elastic constants in log file" - exit(1) - s1 += 1 - s2 = txt.find("\n",s1) - line = txt[s1:s2] -# print line - words = line.split() - (i1,i2) = cindices[ival] - c[i1,i2] = float(words[valpos]) - c[i2,i1] = c[i1,i2] - -print "C tensor [GPa]" -for i in range(6): - for j in range(6): - print "%10.8g " % c[i][j], - print - -# apply factor of 2 to columns of off-diagonal elements - -for i in range(6): - for j in range(3,6): - c[i][j] *= 2.0 - -s = inv(c) - -# apply factor of 1/2 to columns of off-diagonal elements - -for i in range(6): - for j in range(3,6): - s[i][j] *= 0.5 - -print "S tensor [1/GPa]" -for i in range(6): - for j in range(6): - print "%10.8g " % s[i][j], - print - diff --git a/examples/SPIN/curie_temperature/displace.mod b/examples/SPIN/curie_temperature/displace.mod deleted file mode 100644 index 9664fa8d0d..0000000000 --- a/examples/SPIN/curie_temperature/displace.mod +++ /dev/null @@ -1,142 +0,0 @@ -# NOTE: This script should not need to be -# modified. See in.elastic for more info. -# -# Find which reference length to use - -if "${dir} == 1" then & - "variable len0 equal ${lx0}" -if "${dir} == 2" then & - "variable len0 equal ${ly0}" -if "${dir} == 3" then & - "variable len0 equal ${lz0}" -if "${dir} == 4" then & - "variable len0 equal ${lz0}" -if "${dir} == 5" then & - "variable len0 equal ${lz0}" -if "${dir} == 6" then & - "variable len0 equal ${ly0}" - -# Reset box and simulation parameters - -clear -box tilt large -read_restart restart.equil -include potential.mod - -# Negative deformation - -variable delta equal -${up}*${len0} -variable deltaxy equal -${up}*xy -variable deltaxz equal -${up}*xz -variable deltayz equal -${up}*yz -if "${dir} == 1" then & - "change_box all x delta 0 ${delta} xy delta ${deltaxy} xz delta ${deltaxz} remap units box" -if "${dir} == 2" then & - "change_box all y delta 0 ${delta} yz delta ${deltayz} remap units box" -if "${dir} == 3" then & - "change_box all z delta 0 ${delta} remap units box" -if "${dir} == 4" then & - "change_box all yz delta ${delta} remap units box" -if "${dir} == 5" then & - "change_box all xz delta ${delta} remap units box" -if "${dir} == 6" then & - "change_box all xy delta ${delta} remap units box" - -# Relax atoms positions - -minimize ${etol} ${ftol} ${maxiter} ${maxeval} - -# Obtain new stress tensor - -variable tmp equal pxx -variable pxx1 equal ${tmp} -variable tmp equal pyy -variable pyy1 equal ${tmp} -variable tmp equal pzz -variable pzz1 equal ${tmp} -variable tmp equal pxy -variable pxy1 equal ${tmp} -variable tmp equal pxz -variable pxz1 equal ${tmp} -variable tmp equal pyz -variable pyz1 equal ${tmp} - -# Compute elastic constant from pressure tensor - -variable C1neg equal ${d1} -variable C2neg equal ${d2} -variable C3neg equal ${d3} -variable C4neg equal ${d4} -variable C5neg equal ${d5} -variable C6neg equal ${d6} - -# Reset box and simulation parameters - -clear -box tilt large -read_restart restart.equil -include potential.mod - -# Positive deformation - -variable delta equal ${up}*${len0} -variable deltaxy equal ${up}*xy -variable deltaxz equal ${up}*xz -variable deltayz equal ${up}*yz -if "${dir} == 1" then & - "change_box all x delta 0 ${delta} xy delta ${deltaxy} xz delta ${deltaxz} remap units box" -if "${dir} == 2" then & - "change_box all y delta 0 ${delta} yz delta ${deltayz} remap units box" -if "${dir} == 3" then & - "change_box all z delta 0 ${delta} remap units box" -if "${dir} == 4" then & - "change_box all yz delta ${delta} remap units box" -if "${dir} == 5" then & - "change_box all xz delta ${delta} remap units box" -if "${dir} == 6" then & - "change_box all xy delta ${delta} remap units box" - -# Relax atoms positions - -minimize ${etol} ${ftol} ${maxiter} ${maxeval} - -# Obtain new stress tensor - -variable tmp equal pe -variable e1 equal ${tmp} -variable tmp equal press -variable p1 equal ${tmp} -variable tmp equal pxx -variable pxx1 equal ${tmp} -variable tmp equal pyy -variable pyy1 equal ${tmp} -variable tmp equal pzz -variable pzz1 equal ${tmp} -variable tmp equal pxy -variable pxy1 equal ${tmp} -variable tmp equal pxz -variable pxz1 equal ${tmp} -variable tmp equal pyz -variable pyz1 equal ${tmp} - -# Compute elastic constant from pressure tensor - -variable C1pos equal ${d1} -variable C2pos equal ${d2} -variable C3pos equal ${d3} -variable C4pos equal ${d4} -variable C5pos equal ${d5} -variable C6pos equal ${d6} - -# Combine positive and negative - -variable C1${dir} equal 0.5*(${C1neg}+${C1pos}) -variable C2${dir} equal 0.5*(${C2neg}+${C2pos}) -variable C3${dir} equal 0.5*(${C3neg}+${C3pos}) -variable C4${dir} equal 0.5*(${C4neg}+${C4pos}) -variable C5${dir} equal 0.5*(${C5neg}+${C5pos}) -variable C6${dir} equal 0.5*(${C6neg}+${C6pos}) - -# Delete dir to make sure it is not reused - -variable dir delete diff --git a/examples/SPIN/curie_temperature/in.spin.cobalt b/examples/SPIN/curie_temperature/in.spin.cobalt deleted file mode 100644 index 682baf9418..0000000000 --- a/examples/SPIN/curie_temperature/in.spin.cobalt +++ /dev/null @@ -1,59 +0,0 @@ -# fcc cobalt in a 3d periodic box - -clear -units metal -atom_style spin - -dimension 3 -boundary p p p - -# check why? -atom_modify map array - -lattice fcc 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 58.93 - -set group all spin/random 31 1.72 -velocity all create 100 4928459 rot yes dist gaussian - -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 21 - -fix 3 all integration/spin lattice yes - -timestep 0.0001 - - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] -variable mag_force equal f_1 - -thermo_style custom step time v_magnorm v_emag temp etotal -thermo 10 - -#dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz - -run 1000 - diff --git a/examples/SPIN/curie_temperature/in.spin.curie_temperature b/examples/SPIN/curie_temperature/in.spin.curie_temperature deleted file mode 100644 index 15db19913e..0000000000 --- a/examples/SPIN/curie_temperature/in.spin.curie_temperature +++ /dev/null @@ -1,204 +0,0 @@ -# Compute elastic constant tensor for a crystal -# -# Written by Aidan Thompson (Sandia, athomps@sandia.gov) -# -# This script uses the following three include files. -# -# init.mod (must be modified for different crystal structures) -# Define units, deformation parameters and initial -# configuration of the atoms and simulation cell. -# -# -# potential.mod (must be modified for different pair styles) -# Define pair style and other attributes -# not stored in restart file -# -# -# displace.mod (displace.mod should not need to be modified) -# Perform positive and negative box displacements -# in direction ${dir} and size ${up}. -# It uses the resultant changes -# in stress to compute one -# row of the elastic stiffness tensor -# -# Inputs variables: -# dir = the Voigt deformation component -# (1,2,3,4,5,6) -# Global constants: -# up = the deformation magnitude (strain units) -# cfac = conversion from LAMMPS pressure units to -# output units for elastic constants -# -# -# To run this on a different system, it should only be necessary to -# modify the files init.mod and potential.mod. In order to calculate -# the elastic constants correctly, care must be taken to specify -# the correct units in init.mod (units, cfac and cunits). It is also -# important to verify that the minimization of energy w.r.t atom -# positions in the deformed cell is fully converged. -# One indication of this is that the elastic constants are insensitive -# to the choice of the variable ${up} in init.mod. Another is to check -# the final max and two-norm forces reported in the log file. If you know -# that minimization is not required, you can set maxiter = 0.0 in -# init.mod. -# - -include init.mod -include potential.mod - -# Compute initial state -fix 3 all box/relax aniso 0.0 -minimize ${etol} ${ftol} ${maxiter} ${maxeval} - -variable tmp equal pxx -variable pxx0 equal ${tmp} -variable tmp equal pyy -variable pyy0 equal ${tmp} -variable tmp equal pzz -variable pzz0 equal ${tmp} -variable tmp equal pyz -variable pyz0 equal ${tmp} -variable tmp equal pxz -variable pxz0 equal ${tmp} -variable tmp equal pxy -variable pxy0 equal ${tmp} - -variable tmp equal lx -variable lx0 equal ${tmp} -variable tmp equal ly -variable ly0 equal ${tmp} -variable tmp equal lz -variable lz0 equal ${tmp} - -# These formulas define the derivatives w.r.t. strain components -# Constants uses $, variables use v_ -variable d1 equal -(v_pxx1-${pxx0})/(v_delta/v_len0)*${cfac} -variable d2 equal -(v_pyy1-${pyy0})/(v_delta/v_len0)*${cfac} -variable d3 equal -(v_pzz1-${pzz0})/(v_delta/v_len0)*${cfac} -variable d4 equal -(v_pyz1-${pyz0})/(v_delta/v_len0)*${cfac} -variable d5 equal -(v_pxz1-${pxz0})/(v_delta/v_len0)*${cfac} -variable d6 equal -(v_pxy1-${pxy0})/(v_delta/v_len0)*${cfac} - -displace_atoms all random ${atomjiggle} ${atomjiggle} ${atomjiggle} 87287 units box - -# Write restart -unfix 3 -write_restart restart.equil - -# uxx Perturbation - -variable dir equal 1 -include displace.mod - -# uyy Perturbation - -variable dir equal 2 -include displace.mod - -# uzz Perturbation - -variable dir equal 3 -include displace.mod - -# uyz Perturbation - -variable dir equal 4 -include displace.mod - -# uxz Perturbation - -variable dir equal 5 -include displace.mod - -# uxy Perturbation - -variable dir equal 6 -include displace.mod - -# Output final values - -variable C11all equal ${C11} -variable C22all equal ${C22} -variable C33all equal ${C33} - -variable C12all equal 0.5*(${C12}+${C21}) -variable C13all equal 0.5*(${C13}+${C31}) -variable C23all equal 0.5*(${C23}+${C32}) - -variable C44all equal ${C44} -variable C55all equal ${C55} -variable C66all equal ${C66} - -variable C14all equal 0.5*(${C14}+${C41}) -variable C15all equal 0.5*(${C15}+${C51}) -variable C16all equal 0.5*(${C16}+${C61}) - -variable C24all equal 0.5*(${C24}+${C42}) -variable C25all equal 0.5*(${C25}+${C52}) -variable C26all equal 0.5*(${C26}+${C62}) - -variable C34all equal 0.5*(${C34}+${C43}) -variable C35all equal 0.5*(${C35}+${C53}) -variable C36all equal 0.5*(${C36}+${C63}) - -variable C45all equal 0.5*(${C45}+${C54}) -variable C46all equal 0.5*(${C46}+${C64}) -variable C56all equal 0.5*(${C56}+${C65}) - -# Average moduli for cubic crystals - -variable C11cubic equal (${C11all}+${C22all}+${C33all})/3.0 -variable C12cubic equal (${C12all}+${C13all}+${C23all})/3.0 -variable C44cubic equal (${C44all}+${C55all}+${C66all})/3.0 - -variable bulkmodulus equal (${C11cubic}+2*${C12cubic})/3.0 -variable shearmodulus1 equal ${C44cubic} -variable shearmodulus2 equal (${C11cubic}-${C12cubic})/2.0 -variable poissonratio equal 1.0/(1.0+${C11cubic}/${C12cubic}) - -# For Stillinger-Weber silicon, the analytical results -# are known to be (E. R. Cowley, 1988): -# C11 = 151.4 GPa -# C12 = 76.4 GPa -# C44 = 56.4 GPa - -print "=========================================" -print "Components of the Elastic Constant Tensor" -print "=========================================" - -print "Elastic Constant C11all = ${C11all} ${cunits}" -print "Elastic Constant C22all = ${C22all} ${cunits}" -print "Elastic Constant C33all = ${C33all} ${cunits}" - -print "Elastic Constant C12all = ${C12all} ${cunits}" -print "Elastic Constant C13all = ${C13all} ${cunits}" -print "Elastic Constant C23all = ${C23all} ${cunits}" - -print "Elastic Constant C44all = ${C44all} ${cunits}" -print "Elastic Constant C55all = ${C55all} ${cunits}" -print "Elastic Constant C66all = ${C66all} ${cunits}" - -print "Elastic Constant C14all = ${C14all} ${cunits}" -print "Elastic Constant C15all = ${C15all} ${cunits}" -print "Elastic Constant C16all = ${C16all} ${cunits}" - -print "Elastic Constant C24all = ${C24all} ${cunits}" -print "Elastic Constant C25all = ${C25all} ${cunits}" -print "Elastic Constant C26all = ${C26all} ${cunits}" - -print "Elastic Constant C34all = ${C34all} ${cunits}" -print "Elastic Constant C35all = ${C35all} ${cunits}" -print "Elastic Constant C36all = ${C36all} ${cunits}" - -print "Elastic Constant C45all = ${C45all} ${cunits}" -print "Elastic Constant C46all = ${C46all} ${cunits}" -print "Elastic Constant C56all = ${C56all} ${cunits}" - -print "=========================================" -print "Average properties for a cubic crystal" -print "=========================================" - -print "Bulk Modulus = ${bulkmodulus} ${cunits}" -print "Shear Modulus 1 = ${shearmodulus1} ${cunits}" -print "Shear Modulus 2 = ${shearmodulus2} ${cunits}" -print "Poisson Ratio = ${poissonratio}" diff --git a/examples/SPIN/curie_temperature/init.mod b/examples/SPIN/curie_temperature/init.mod deleted file mode 100644 index 09ff27367d..0000000000 --- a/examples/SPIN/curie_temperature/init.mod +++ /dev/null @@ -1,55 +0,0 @@ -# NOTE: This script can be modified for different atomic structures, -# units, etc. See in.spin.curie_temperature for more info. -# - -# Define the finite deformation size. Try several values of this -# variable to verify that results do not depend on it. -variable up equal 1.0e-6 - -# Define the amount of random jiggle for atoms -# This prevents atoms from staying on saddle points -variable atomjiggle equal 1.0e-5 - -# Uncomment one of these blocks, depending on what units -# you are using in LAMMPS and for output - -# metal units, elastic constants in eV/A^3 -#units metal -#variable cfac equal 6.2414e-7 -#variable cunits string eV/A^3 - -# metal units, elastic constants in GPa -units metal -variable cfac equal 1.0e-4 -variable cunits string GPa - -# real units, elastic constants in GPa -#units real -#variable cfac equal 1.01325e-4 -#variable cunits string GPa - -# Define minimization parameters -variable etol equal 0.0 -variable ftol equal 1.0e-10 -variable maxiter equal 100 -variable maxeval equal 1000 -variable dmax equal 1.0e-2 - -# generate the box and atom positions using a diamond lattice -variable a equal 5.43 - -boundary p p p - -lattice fcc 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box - -#lattice diamond $a -#region box prism 0 2.0 0 3.0 0 4.0 0.0 0.0 0.0 -#create_box 1 box -#create_atoms 1 box - -# Need to set mass (even for fixed lattice calculation, just to satisfy LAMMPS) -mass 1 58.93 - diff --git a/examples/SPIN/curie_temperature/potential.mod b/examples/SPIN/curie_temperature/potential.mod deleted file mode 100644 index efdf3ff643..0000000000 --- a/examples/SPIN/curie_temperature/potential.mod +++ /dev/null @@ -1,30 +0,0 @@ -# NOTE: This script can be modified for different pair styles -# See in.elastic for more info. - -# Choose potentials (spin or spin-lattice) -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy Co -air_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -# Setup neighbor style -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -# Setup minimization style -min_style cg -min_modify dmax ${dmax} line quadratic - -# Setup output -compute out_mag all compute/spin -compute out_temp all temp - -variable magnorm equal c_out_mag[5] -variable tmag equal c_out_mag[7] - -thermo_style custom step time v_magnorm v_tmag temp -thermo 1 - - -#thermo 1 -#thermo_style custom step temp pe press pxx pyy pzz pxy pxz pyz lx ly lz vol -#thermo_modify norm no diff --git a/examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy deleted file mode 100644 index 3af058baf7..0000000000 --- a/examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy +++ /dev/null @@ -1,6006 +0,0 @@ -Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) -Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. -Created on Wed Sep 26 17:29:54 2012 -1 Co -10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 -27 5.893320000000000e+01 2.507000000000000e+00 hcp - -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 - -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 - -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 - -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 - -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 - -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 - -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 -6.266613797925552e-02 - 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5.302013495440350e-08 4.792483459927075e-08 4.320538955913144e-08 3.884291294265582e-08 3.481898425658018e-08 - 3.111569527451850e-08 2.771559342817648e-08 2.460171067137196e-08 2.175758348333717e-08 1.916719757773861e-08 - 1.681503457183268e-08 1.468607978947252e-08 1.276576812429566e-08 1.104003874048358e-08 9.495328649625366e-09 - 8.118528715645258e-09 6.897042498203040e-09 5.818760232281117e-09 4.872032311209139e-09 4.045732447740840e-09 - 3.329210679517489e-09 2.712284881132093e-09 2.185301687016959e-09 1.739076161987666e-09 1.364901589086205e-09 - 1.054599065845252e-09 8.004535320102697e-10 5.952414597054672e-10 4.322622496028902e-10 3.052766304104823e-10 - 2.085502003918036e-10 1.368642901349301e-10 8.546164059834664e-11 5.010215808832263e-11 2.705311520847365e-11 - 1.304599438344934e-11 5.339090781311160e-12 1.692041320615927e-12 3.321208355096226e-13 6.781366937015517e-15 diff --git a/examples/SPIN/dev/in.spin.cobalt b/examples/SPIN/dev/in.spin.cobalt deleted file mode 100644 index 8ab9843174..0000000000 --- a/examples/SPIN/dev/in.spin.cobalt +++ /dev/null @@ -1,129 +0,0 @@ -################### -#######Init######## -################### - -clear -units metal -dimension 3 -#boundary p p p -boundary p p p - -#newton off - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -atom_modify map array - -########################### -#######Create atoms######## -########################### - -lattice fcc 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box - -####################### -#######Settings######## -####################### - -#isolating 1 atom into a group -group single_spin id 10 - -#Setting one or more properties of one or more atoms. -mass 1 58.93 - -#Setting spins orientation and moment -set group all spin/random 31 1.72 -#set group all spin 1.72 0.0 0.0 1.0 -#set group single_spin spin/random 11 1.72 - -#velocity all create 200 4928459 rot yes dist gaussian -velocity all create 200 4928459 rot yes dist gaussian - -#Magneto-mechanic interactions for bulk fcc Cobalt -#pair_style pair/spin/exchange 4.0 -#pair_style eam/alloy -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 - -pair_coeff * * eam/alloy ../examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy Co -#pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co - -#pair_style pair/spin/exchange 4.0 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -#pair_coeff * * exchange 4.0 -0.0446928 0.003496 1.4885 -#pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -#pair_coeff * * pair/spin/exchange exchange 2.5 0.0446928 0.003496 1.4885 -#pair_coeff * * pair/spin/exchange exchange 4.0 0.0 0.003496 1.4885 - -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 - -#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 - -pair_coeff * * pair/spin/soc/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 - -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0 0.864159 2.13731 - -#Define a skin distance, update neigh list every -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 -#neighbor 1.0 bin -#neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 21 -fix 2 all langevin/spin 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all integration/spin lattice yes -#fix 3 all integration/spin lattice no - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magx equal c_out_mag[1] -variable magy equal c_out_mag[2] -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] - -thermo 50 -#thermo_style custom step time v_magx v_magy v_magy v_magnorm v_emag v_tmag -thermo_style custom step time pe ke v_emag etotal -thermo_modify format float %20.15g - -#Dump the positions and spin directions of magnetic particles (vmd format) -#dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -#run 10 -run 20000 - diff --git a/examples/SPIN/dev/in.spin.kagome b/examples/SPIN/dev/in.spin.kagome deleted file mode 100644 index c51c35ff73..0000000000 --- a/examples/SPIN/dev/in.spin.kagome +++ /dev/null @@ -1,126 +0,0 @@ -################### -#######Init######## -################### - -clear -#setting units to metal (Ang, picosecs, eV, ...): -units metal - -#setting dimension of the system (N=2 or 3): -dimension 3 - -#setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p p -#boundary f f f - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -#why? -atom_modify map array - -#newton off for pair spin in SEQNEI -#newton off off - -########################### -#######Create atoms######## -########################### - -#Lattice constant of fcc Cobalt -lattice fcc 3.54 -#lattice sc 2.50 - -#Test Kagome -#variable a equal sqrt(3.0)/8.0 -#variable b equal 3.0*sqrt(3.0)/8.0 -#variable c equal sqrt(3.0)/4.0 - -#lattice custom 2.5 a1 1.0 0.0 0.0 & -# a2 0.0 1.0 0.0 & -# a3 0.0 0.0 1.0 & -# basis 0.0 $a 0.0 & -# basis 0.25 $a 0.0 & -# basis 0.375 0.0 0.0 & -# basis 0.25 $b 0.0 & -# basis 0.5 $b 0.0 & -# basis 0.625 $c 0.0 - -#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen -#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 5.0 0.0 5.0 0.0 5.0 - -#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. -create_box 1 box - -#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... -#Entries: atom type, -create_atoms 1 box - -#Replicating NxNxN the entire set of atoms -#replicate 1 1 1 - - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. -#Setting mass -mass 1 1.0 -#set group all mass 1.0 -#Setting spins orientation and moment -#set group all spin/random 11 1.72 -set group all spin 1.72 1.0 0.0 0.0 - -#Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 4.0 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 0.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 1.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all nve/spin mpi - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm -compute mag all compute/spin -fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 2000 -#run 1 - diff --git a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat new file mode 100644 index 0000000000..dc2a9fe9a9 --- /dev/null +++ b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat @@ -0,0 +1,5 @@ +2.492 2.803 +3.524 0.0816 +4.316 0.35 +4.983 0.16 +5.572 0.0408 diff --git a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py new file mode 100644 index 0000000000..dd07e9f295 --- /dev/null +++ b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py @@ -0,0 +1,32 @@ +# program fitting the exchange interaction +# model curve: Bethe-Slater function +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * + +print("Loop begin") + +# definition of the Bethe-Slater function +def func(x,a,b,c): + return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2) + +# exchange coeff table (data to fit) +rdata, Jdata = np.loadtxt('exchange_fcc_ni.dat', usecols=(0,1), unpack=True) +plt.plot(rdata, Jdata, 'b-', label='data') + +# perform the fit +popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.])) +plt.plot(rdata, func(rdata, *popt), 'r--', label='fit') + +# print the fitted parameters +print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt)) + +# ploting the result +plt.xlabel('r_ij') +pylab.xlim([0,6.5]) +plt.ylabel('J_ij') +plt.legend() +plt.show() + +print("Loop end") diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index 682baf9418..7511795bcf 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -10,29 +10,29 @@ boundary p p p # check why? atom_modify map array -lattice fcc 3.54 +lattice fcc 3.524 region box block 0.0 5.0 0.0 5.0 0.0 5.0 create_box 1 box create_atoms 1 box # setting mass, mag. moments, and interactions for cobalt -mass 1 58.93 +mass 1 58.69 -set group all spin/random 31 1.72 +set group all spin/random 31 0.6 velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * eam/alloy ../examples/SPIN/nickel/Ni99.eam.alloy Ni +pair_coeff * * pair/spin/exchange exchange 4.0 0.009718152197 0.000153 1.243 #pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 -fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 21 +fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 fix 3 all integration/spin lattice yes diff --git a/examples/SPIN/skyrmion/in.spin.skyrmion b/examples/SPIN/skyrmion/in.spin.skyrmion deleted file mode 100644 index a0d4e8c1d4..0000000000 --- a/examples/SPIN/skyrmion/in.spin.skyrmion +++ /dev/null @@ -1,81 +0,0 @@ -# initial variables - -# dimensions of the box and of each layer -variable box_size equal 50.0 -variable ir_thick equal 4.0 -variable fe_thick equal 0.5 -variable pd_thick equal 0.5 - -variable fe_hi equal ${ir_thick}+${fe_thick} -variable pd_hi equal ${ir_thick}+${fe_thick}+${pd_thick} - - -units metal -atom_style spin - -dimension 3 -boundary p p f - -# check why? -atom_modify map array - -lattice fcc 3.839 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1 -region box block 0.0 ${box_size} 0.0 ${box_size} 0.0 ${pd_hi} -region box_ir block 0.0 ${box_size} 0.0 ${box_size} 0.0 ${ir_thick} -region box_fe block 0.0 ${box_size} 0.0 ${box_size} ${ir_thick} ${fe_hi} -region box_pd block 0.0 ${box_size} 0.0 ${box_size} ${fe_hi} ${pd_hi} - -create_box 3 box - -create_atoms 1 region box_ir -create_atoms 2 region box_fe -create_atoms 3 region box_pd - -group ir_atoms region box_ir -group fe_atoms region box_fe -group pd_atoms region box_pd - -# setting mass, mag. moments, and interactions for cobalt - -mass 1 192.217 # mass of Ir atoms -mass 2 55.845 # mass of Fe atoms -mass 3 106.42 # mass of Pd atoms - -set group ir_atoms spin/random 31 0.01 # has to set a length for LAMMPS to be happy -set group fe_atoms spin/random 89 2.7 -set group pd_atoms spin/random 55 0.3 - -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay pair/spin/exchange 4.0 -#pair_style hybrid/overlay pair/spin/exchange 4.0 pair/spin/soc/dmi 2.6 -pair_coeff * * pair/spin/exchange exchange 4.0 0.0 0.003496 1.4885 -pair_coeff 2 2 pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -#pair_coeff * * pair/spin/soc/dmi dmi 2.6 0.01 0.0 0.0 1.0 -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 - -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 - -fix 1 fe_atoms force/spin anisotropy 0.0001 0.0 0.0 1.0 -fix 2 all force/spin zeeman 0.1 0.0 0.0 1.0 -fix 3 all langevin/spin 0.0 0.1 21 -fix 4 all integration/spin lattice no - -timestep 0.0002 - -# define output and run - -compute out_mag all compute/spin -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] -variable mag_force equal f_1 - -thermo_style custom step time v_magnorm v_emag etotal -thermo 10 - -dump 1 all custom 50 dump_skyrmion.lammpstrj type x y z spx spy spz - -run 1000 - From 08bc115380591a60aac3ca75c832ca987f0433fe Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 22 Mar 2018 11:41:04 -0600 Subject: [PATCH 068/158] Commit before meeting 032218 --- doc/src/fix_integration_spin.txt | 12 +++++- doc/src/fix_langevin_spin.txt | 3 +- doc/src/pair_spin_exchange.txt | 3 +- doc/src/pair_spin_me.txt | 3 +- doc/src/pair_spin_soc_dmi.txt | 3 +- doc/src/pair_spin_soc_neel.txt | 4 +- examples/SPIN/bfo/in.spin.bfo | 2 +- examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc | 2 +- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 2 +- examples/SPIN/iron/in.spin.iron | 2 +- examples/SPIN/nickel/in.spin.nickel | 2 +- examples/SPIN/read_restart/in.spin.read_data | 39 ++++++++++++++++++++ examples/SPIN/read_restart/in.spin.restart | 35 ++---------------- 13 files changed, 69 insertions(+), 43 deletions(-) diff --git a/doc/src/fix_integration_spin.txt b/doc/src/fix_integration_spin.txt index f03ddab79e..4538e22284 100644 --- a/doc/src/fix_integration_spin.txt +++ b/doc/src/fix_integration_spin.txt @@ -51,6 +51,15 @@ This fix style can only be used if LAMMPS was built with the SPIN package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. +When the spin algorithm is used for serial calculations, it is +necessary to define a map via the atom_modify command. +Typically, by adding the command: + +atom_modify map array :pre + +before you create the simulation box. Note that the keyword "hash" +instead of "array" is also valid. + [Related commands:] "atom_style spin"_atom_style.html, "fix nve"_fix_nve.html @@ -64,4 +73,5 @@ section for more info on packages. 86(5), 898. (2001). :link(Tranchida1) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/fix_langevin_spin.txt b/doc/src/fix_langevin_spin.txt index 8507f4aa4f..20e98eba87 100644 --- a/doc/src/fix_langevin_spin.txt +++ b/doc/src/fix_langevin_spin.txt @@ -98,4 +98,5 @@ This fix has to be the last defined magnetic fix before the integration fix [(Mayergoyz)] I.D. Mayergoyz, G. Bertotti, C. Serpico (2009). Elsevier (2009) :link(Tranchida2) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index c1b20dfe94..e6938afd40 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -78,4 +78,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. :line :link(Tranchida3) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/pair_spin_me.txt b/doc/src/pair_spin_me.txt index 8b3b69fdee..bc4b6b840b 100644 --- a/doc/src/pair_spin_me.txt +++ b/doc/src/pair_spin_me.txt @@ -69,4 +69,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. [(Katsura)] H. Katsura, N. Nagaosa, A.V. Balatsky. Phys. Rev. Lett., 95(5), 057205. (2005) :link(Tranchida4) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau, and Thompson. +[(Tranchida)] Tranchida, Plimpton, Thibaudeau, and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/pair_spin_soc_dmi.txt b/doc/src/pair_spin_soc_dmi.txt index acbd5148ad..a3a9bb3172 100644 --- a/doc/src/pair_spin_soc_dmi.txt +++ b/doc/src/pair_spin_soc_dmi.txt @@ -81,4 +81,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. :line :link(Tranchida5) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/pair_spin_soc_neel.txt b/doc/src/pair_spin_soc_neel.txt index ffe0fed3c2..44ca5b3b22 100644 --- a/doc/src/pair_spin_soc_neel.txt +++ b/doc/src/pair_spin_soc_neel.txt @@ -81,5 +81,5 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. :line :link(Tranchida6) -[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson. - +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index c6c73e531d..65304794d8 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -7,7 +7,7 @@ atom_style spin dimension 3 boundary p p f -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array lattice sc 3.96 diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index 8428e1fe9e..25512daab7 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -7,7 +7,7 @@ atom_style spin dimension 3 boundary p p p -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array lattice fcc 3.54 diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 68a9316e3b..d63c333962 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -7,7 +7,7 @@ atom_style spin dimension 3 boundary p p p -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array #lattice hcp 2.5071 2.5071 4.0695 diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 86db12afe5..5d436ebb21 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -7,7 +7,7 @@ atom_style spin dimension 3 boundary p p p -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array lattice bcc 2.8665 diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index 7511795bcf..b42147373c 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -7,7 +7,7 @@ atom_style spin dimension 3 boundary p p p -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array lattice fcc 3.524 diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 3a49dd4a33..1f56df2564 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,3 +1,4 @@ +<<<<<<< HEAD # start a spin-lattice simulation from a data file clear units metal @@ -10,10 +11,25 @@ atom_style spin atom_modify map array read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data +======= +clear +units metal +dimension 3 +boundary p p p + +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array + +read_data ../examples/SPIN/Norm_randXY_8x8x32_test.data + +>>>>>>> Commit before meeting 032218 mass 1 58.93 # define magneto-mechanical potentials and forces +<<<<<<< HEAD pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 @@ -28,6 +44,23 @@ fix 3 all nve/spin lattice yes timestep 0.0001 # define outputs and computes +======= +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all integration/spin serial +timestep 0.0001 + +# define outputs +>>>>>>> Commit before meeting 032218 compute out_mag all compute/spin compute out_pe all pe @@ -43,8 +76,14 @@ thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g +<<<<<<< HEAD compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] run 100 +======= +dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz + +run 10000 +>>>>>>> Commit before meeting 032218 diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index 2e3a465cab..2afcfb6291 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -1,5 +1,3 @@ -# read a dump file for a sim. of magnetic cobalt - clear units metal atom_style spin @@ -7,7 +5,7 @@ atom_style spin dimension 3 boundary p p p -# check why? +# necessary for the serial algorithm (sametag) atom_modify map array lattice fcc 3.54 @@ -22,48 +20,26 @@ create_atoms 1 box mass 1 58.93 -#Setting spins orientation and moment -#set group all spin/random 31 1.72 set group all spin 1.72 0.0 0.0 1.0 set group single_spin spin/random 11 1.72 - velocity all create 200 4928459 rot yes dist gaussian -#Magneto-mechanic interactions for bulk fcc Cobalt +# define magneto-mechanical potentials and forces pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 - -# cobalt eam potential pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co - -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 neighbor 1.0 bin neigh_modify every 1 check no delay 0 -#Magnetic field fix -#Type | Intensity (T or eV) | Direction fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed fix 2 all langevin/spin 0.0 0.0 0.0 21 -#Magnetic integration fix fix 3 all integration/spin serial - -#Setting the timestep for the simulation (in ps) timestep 0.0001 -################## -#######run######## -################## +# define outputs compute out_mag all compute/spin compute out_pe all pe @@ -80,10 +56,7 @@ thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g -#Dump the positions and spin directions of magnetic particles (vmd format) dump 1 all custom 20 dump.lammpstrj type x y z spx spy spz -#Running the simulations for N timesteps -run 100 -#run 10000 +run 1000 From a315599bac3d52b72678b7ba47772c95feabf9f7 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 26 Mar 2018 13:30:36 -0600 Subject: [PATCH 069/158] Commit modifs before release 1 (03/26/18) --- examples/SPIN/bfo/in.spin.bfo | 8 +- examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc | 63 +- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 71 +- examples/SPIN/iron/in.spin.iron | 65 +- .../exchange_fit_fcc_ni/exchange_fcc_ni.dat | 10 +- examples/SPIN/nickel/in.spin.nickel | 71 +- .../read_restart/Co_PurjaPun_2012.eam.alloy | 6006 +++++++++++++++++ examples/SPIN/read_restart/in.spin.read_data | 47 +- examples/SPIN/read_restart/in.spin.restart | 67 +- .../SPIN/read_restart/in.spin.write_restart | 58 + src/SPIN/atom_vec_spin.cpp | 80 +- src/SPIN/atom_vec_spin.h | 4 +- src/SPIN/compute_spin.cpp | 5 +- src/SPIN/fix_langevin_spin.cpp | 4 +- src/SPIN/fix_langevin_spin.h | 1 - ..._integration_spin.cpp => fix_nve_spin.cpp} | 249 +- ...{fix_integration_spin.h => fix_nve_spin.h} | 33 +- ...force_spin.cpp => fix_precession_spin.cpp} | 52 +- ...fix_force_spin.h => fix_precession_spin.h} | 21 +- src/SPIN/pair_spin_exchange.cpp | 5 +- src/SPIN/pair_spin_exchange.h | 2 +- src/SPIN/pair_spin_me.cpp | 5 +- src/SPIN/pair_spin_me.h | 2 +- src/SPIN/pair_spin_soc_dmi.cpp | 5 +- src/SPIN/pair_spin_soc_dmi.h | 2 +- src/SPIN/pair_spin_soc_neel.cpp | 5 +- src/SPIN/pair_spin_soc_neel.h | 2 +- src/atom.cpp | 6 +- src/atom.h | 4 +- src/compute_property_atom.cpp | 141 +- src/compute_property_atom.h | 8 + src/dump_custom.cpp | 127 - src/dump_custom.h | 5 - src/pair_hybrid.h | 2 +- src/set.cpp | 20 +- src/verlet.cpp | 2 +- 36 files changed, 6660 insertions(+), 598 deletions(-) create mode 100644 examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy create mode 100644 examples/SPIN/read_restart/in.spin.write_restart rename src/SPIN/{fix_integration_spin.cpp => fix_nve_spin.cpp} (73%) rename src/SPIN/{fix_integration_spin.h => fix_nve_spin.h} (76%) rename src/SPIN/{fix_force_spin.cpp => fix_precession_spin.cpp} (81%) rename src/SPIN/{fix_force_spin.h => fix_precession_spin.h} (77%) diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index 65304794d8..dfeb48eb08 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -28,9 +28,9 @@ pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 1.0 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 -fix 1 all force/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all integration/spin lattice no +fix 3 all nve/spin lattice yes timestep 0.0002 @@ -43,12 +43,12 @@ variable magz equal c_out_mag[3] variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -variable mag_force equal f_1 thermo_style custom step time v_magnorm v_emag temp etotal thermo 50 -dump 1 all custom 50 dump_spin_BFO.lammpstrj type x y z spx spy spz +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 5000 diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index 25512daab7..e70765e08d 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -1,58 +1,57 @@ # fcc cobalt in a 3d periodic box clear -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p p # necessary for the serial algorithm (sametag) -atom_modify map array +atom_modify map array -lattice fcc 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box +lattice fcc 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box -# setting mass, mag. moments, and interactions for cobalt +# setting mass, mag. moments, and interactions for fcc cobalt mass 1 58.93 -set group all spin/random 31 1.72 -velocity all create 100 4928459 rot yes dist gaussian +set group all spin/random 31 1.72 +velocity all create 100 4928459 rot yes dist gaussian -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all integration/spin lattice yes +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice yes timestep 0.0001 # compute and output options -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] -variable mag_force equal f_1 +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo_style custom step time v_magnorm v_emag temp etotal thermo 10 -dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 10000 +run 1000 diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index d63c333962..9076cd6d6c 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -1,60 +1,57 @@ -# fcc cobalt in a 3d periodic box +# hcp cobalt in a 3d periodic box clear -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p p # necessary for the serial algorithm (sametag) -atom_modify map array +atom_modify map array -#lattice hcp 2.5071 2.5071 4.0695 -lattice hcp 2.5071 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box +lattice hcp 2.5071 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box -# setting mass, mag. moments, and interactions for cobalt +# setting mass, mag. moments, and interactions for hcp cobalt mass 1 58.93 -set group all spin/random 31 1.72 -velocity all create 100 4928459 rot yes dist gaussian +set group all spin/random 31 1.72 +velocity all create 100 4928459 rot yes dist gaussian -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 -fix 1 all force/spin zeeman 0.01 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all integration/spin lattice yes +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice yes timestep 0.0001 -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] -variable mag_force equal f_1 +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo_style custom step time v_magnorm v_emag temp etotal thermo 10 -dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz - -run 1000 +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +run 20000 diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 5d436ebb21..83301309e0 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -1,59 +1,56 @@ # bcc iron in a 3d periodic box clear -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p p # necessary for the serial algorithm (sametag) -atom_modify map array +atom_modify map array -lattice bcc 2.8665 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box +lattice bcc 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box # setting mass, mag. moments, and interactions for bcc iron mass 1 55.845 -set group all spin/random 31 2.2 -velocity all create 100 4928459 rot yes dist gaussian +set group all spin/random 31 2.2 +velocity all create 100 4928459 rot yes dist gaussian -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 3.5 -pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe -pair_coeff * * pair/spin/exchange exchange 3.4 0.02726 0.2171 1.841 -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 3.5 +pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe +pair_coeff * * pair/spin/exchange exchange 3.4 0.02726 0.2171 1.841 -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all integration/spin lattice yes +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice yes timestep 0.0001 +# compute and output options -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] -variable mag_force equal f_1 +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal thermo 50 -dump 1 all custom 50 dump_iron.lammpstrj type x y z spx spy spz - -run 100000 +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +run 100000 diff --git a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat index dc2a9fe9a9..4e5aa47659 100644 --- a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat +++ b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat @@ -1,5 +1,5 @@ -2.492 2.803 -3.524 0.0816 -4.316 0.35 -4.983 0.16 -5.572 0.0408 +2.495 8.3 +3.524 -3.99 +4.31 0.998 +4.99 -0.955 +5.56 0.213 diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index b42147373c..0b1faa5319 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -1,59 +1,58 @@ -# fcc cobalt in a 3d periodic box +# fcc nickel in a 3d periodic box clear -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p p # necessary for the serial algorithm (sametag) -atom_modify map array +atom_modify map array -lattice fcc 3.524 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box +lattice fcc 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box # setting mass, mag. moments, and interactions for cobalt mass 1 58.69 -set group all spin/random 31 0.6 -velocity all create 100 4928459 rot yes dist gaussian +set group all spin/random 31 0.63 +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/nickel/Ni99.eam.alloy Ni -pair_coeff * * pair/spin/exchange exchange 4.0 0.009718152197 0.000153 1.243 -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/nickel/Ni99.eam.alloy Ni +pair_coeff * * pair/spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all integration/spin lattice yes +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice yes timestep 0.0001 +# compute and output options -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] -variable mag_force equal f_1 +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp etotal -thermo 10 +thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo 50 -#dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 1000 +run 2000 diff --git a/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy new file mode 100644 index 0000000000..3af058baf7 --- /dev/null +++ b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy @@ -0,0 +1,6006 @@ +Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) +Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. +Created on Wed Sep 26 17:29:54 2012 +1 Co +10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 +27 5.893320000000000e+01 2.507000000000000e+00 hcp + -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 + -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 + -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 + -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 + -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 + -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 + -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 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1.364901589086205e-09 + 1.054599065845252e-09 8.004535320102697e-10 5.952414597054672e-10 4.322622496028902e-10 3.052766304104823e-10 + 2.085502003918036e-10 1.368642901349301e-10 8.546164059834664e-11 5.010215808832263e-11 2.705311520847365e-11 + 1.304599438344934e-11 5.339090781311160e-12 1.692041320615927e-12 3.321208355096226e-13 6.781366937015517e-15 diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 1f56df2564..7a3b1d0913 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,4 +1,5 @@ <<<<<<< HEAD +<<<<<<< HEAD # start a spin-lattice simulation from a data file clear units metal @@ -12,24 +13,30 @@ atom_modify map array read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data ======= +======= +# start a spin-lattice simulation from a data file +>>>>>>> Commit modifs before release 1 (03/26/18) clear -units metal -dimension 3 -boundary p p p +units metal +dimension 3 +boundary p p p -atom_style spin +atom_style spin # necessary for the serial algorithm (sametag) -atom_modify map array - -read_data ../examples/SPIN/Norm_randXY_8x8x32_test.data +atom_modify map array +<<<<<<< HEAD >>>>>>> Commit before meeting 032218 +======= +read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data +>>>>>>> Commit modifs before release 1 (03/26/18) mass 1 58.93 # define magneto-mechanical potentials and forces <<<<<<< HEAD +<<<<<<< HEAD pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 @@ -49,18 +56,27 @@ pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4. pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 +======= +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +>>>>>>> Commit modifs before release 1 (03/26/18) -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 -fix 3 all integration/spin serial +fix 3 all nve/spin lattice yes timestep 0.0001 +<<<<<<< HEAD # define outputs >>>>>>> Commit before meeting 032218 +======= +# define outputs and computes +>>>>>>> Commit modifs before release 1 (03/26/18) compute out_mag all compute/spin compute out_pe all pe @@ -76,6 +92,7 @@ thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g +<<<<<<< HEAD <<<<<<< HEAD compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] @@ -86,4 +103,10 @@ dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz run 10000 >>>>>>> Commit before meeting 032218 +======= +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 +>>>>>>> Commit modifs before release 1 (03/26/18) diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index 2afcfb6291..5970953b30 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -1,62 +1,63 @@ +# start a spin-lattice simulation from a data file clear -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p p # necessary for the serial algorithm (sametag) -atom_modify map array +atom_modify map array -lattice fcc 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box +lattice fcc 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box -read_dump ../examples/SPIN/Norm_randXY_8x8x32.dump 0 x y z box yes +read_dump ../examples/SPIN/Norm_randXY_8x8x32.dump 0 x y z box yes -create_atoms 1 box +create_atoms 1 box # setting mass, mag. moments, and interactions mass 1 58.93 -set group all spin 1.72 0.0 0.0 1.0 -set group single_spin spin/random 11 1.72 -velocity all create 200 4928459 rot yes dist gaussian +set group all spin 1.72 0.0 0.0 1.0 +set group single_spin spin/random 11 1.72 +velocity all create 200 4928459 rot yes dist gaussian # define magneto-mechanical potentials and forces -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 0.0 21 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 -fix 3 all integration/spin serial +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 0.0 21 + +fix 3 all nve/spin lattice yes timestep 0.0001 # define outputs -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] -variable mag_force equal f_1 +variable magz equal c_out_mag[4] +variable magnorm equal c_out_mag[5] +variable emag equal c_out_mag[6] +variable tmag equal c_out_mag[7] thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g -dump 1 all custom 20 dump.lammpstrj type x y z spx spy spz +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 1000 +run 1000 diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart new file mode 100644 index 0000000000..2b2e9e0622 --- /dev/null +++ b/examples/SPIN/read_restart/in.spin.write_restart @@ -0,0 +1,58 @@ +# fcc cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 10 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 10000 +write_restart restart_fcc_cobalt.equil + diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 1af3440958..cda16833a3 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -1,4 +1,5 @@ /* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov @@ -43,14 +44,13 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) size_forward = 7; size_reverse = 6; - size_border = 11; + size_border = 10; size_velocity = 3; size_data_atom = 9; size_data_vel = 4; xcol_data = 4; forceclearflag = 1; - atom->mumag_flag = 1; atom->sp_flag = 1; } @@ -83,7 +83,6 @@ void AtomVecSpin::grow(int n) // allocating mag. quantities - mumag = memory->grow(atom->mumag,nmax,"atom:mumag"); sp = memory->grow(atom->sp,nmax,4,"atom:sp"); fm = memory->grow(atom->fm,nmax*comm->nthreads,3,"atom:fm"); @@ -101,7 +100,7 @@ void AtomVecSpin::grow_reset() tag = atom->tag; type = atom->type; mask = atom->mask; image = atom->image; x = atom->x; v = atom->v; f = atom->f; - mumag = atom->mumag; sp = atom->sp; fm = atom->fm; + sp = atom->sp; fm = atom->fm; } @@ -122,7 +121,6 @@ void AtomVecSpin::copy(int i, int j, int delflag) v[j][1] = v[i][1]; v[j][2] = v[i][2]; - mumag[j] = mumag[i]; sp[j][0] = sp[i][0]; sp[j][1] = sp[i][1]; sp[j][2] = sp[i][2]; @@ -381,7 +379,6 @@ int AtomVecSpin::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; - buf[m++] = mumag[j]; buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; @@ -405,7 +402,6 @@ int AtomVecSpin::pack_border(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; - buf[m++] = mumag[j]; buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; @@ -438,7 +434,6 @@ int AtomVecSpin::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; - buf[m++] = mumag[j]; buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; @@ -466,7 +461,6 @@ int AtomVecSpin::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; - buf[m++] = mumag[j]; buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; @@ -487,7 +481,6 @@ int AtomVecSpin::pack_border_vel(int n, int *list, double *buf, buf[m++] = ubuf(tag[j]).d; buf[m++] = ubuf(type[j]).d; buf[m++] = ubuf(mask[j]).d; - buf[m++] = mumag[j]; buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; @@ -521,7 +514,6 @@ int AtomVecSpin::pack_border_hybrid(int n, int *list, double *buf) m = 0; for (i = 0; i < n; i++) { j = list[i]; - buf[m++] = mumag[j]; buf[m++] = sp[j][0]; buf[m++] = sp[j][1]; buf[m++] = sp[j][2]; @@ -547,7 +539,6 @@ void AtomVecSpin::unpack_border(int n, int first, double *buf) tag[i] = (tagint) ubuf(buf[m++]).i; type[i] = (int) ubuf(buf[m++]).i; mask[i] = (int) ubuf(buf[m++]).i; - mumag[i] = buf[m++]; sp[i][0] = buf[m++]; sp[i][1] = buf[m++]; sp[i][2] = buf[m++]; @@ -577,7 +568,6 @@ void AtomVecSpin::unpack_border_vel(int n, int first, double *buf) tag[i] = (tagint) ubuf(buf[m++]).i; type[i] = (int) ubuf(buf[m++]).i; mask[i] = (int) ubuf(buf[m++]).i; - mumag[i] = buf[m++]; sp[i][0] = buf[m++]; sp[i][1] = buf[m++]; sp[i][2] = buf[m++]; @@ -603,7 +593,6 @@ int AtomVecSpin::unpack_border_hybrid(int n, int first, double *buf) m = 0; last = first + n; for (i = first; i < last; i++) { - mumag[i] = buf[m++]; sp[i][0] = buf[m++]; sp[i][1] = buf[m++]; sp[i][2] = buf[m++]; @@ -632,7 +621,6 @@ int AtomVecSpin::pack_exchange(int i, double *buf) buf[m++] = ubuf(mask[i]).d; buf[m++] = ubuf(image[i]).d; - buf[m++] = mumag[i]; buf[m++] = sp[i][0]; buf[m++] = sp[i][1]; buf[m++] = sp[i][2]; @@ -665,7 +653,6 @@ int AtomVecSpin::unpack_exchange(double *buf) mask[nlocal] = (int) ubuf(buf[m++]).i; image[nlocal] = (imageint) ubuf(buf[m++]).i; - mumag[nlocal] = buf[m++]; sp[nlocal][0] = buf[m++]; sp[nlocal][1] = buf[m++]; sp[nlocal][2] = buf[m++]; @@ -722,7 +709,6 @@ int AtomVecSpin::pack_restart(int i, double *buf) buf[m++] = v[i][1]; buf[m++] = v[i][2]; - buf[m++] = mumag[i]; buf[m++] = sp[i][0]; buf[m++] = sp[i][1]; buf[m++] = sp[i][2]; @@ -761,7 +747,6 @@ int AtomVecSpin::unpack_restart(double *buf) v[nlocal][1] = buf[m++]; v[nlocal][2] = buf[m++]; - mumag[nlocal] = buf[m++]; sp[nlocal][0] = buf[m++]; sp[nlocal][1] = buf[m++]; sp[nlocal][2] = buf[m++]; @@ -800,7 +785,6 @@ void AtomVecSpin::create_atom(int itype, double *coord) v[nlocal][1] = 0.0; v[nlocal][2] = 0.0; - mumag[nlocal] = 0.0; sp[nlocal][0] = 0.0; sp[nlocal][1] = 0.0; sp[nlocal][2] = 0.0; @@ -824,18 +808,20 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes) error->one(FLERR,"Invalid atom type in Atoms section of data file"); - mumag[nlocal] = atof(values[2]); - x[nlocal][0] = coord[0]; x[nlocal][1] = coord[1]; x[nlocal][2] = coord[2]; - sp[nlocal][0] = atof(values[6]); - sp[nlocal][1] = atof(values[7]); - sp[nlocal][2] = atof(values[8]); - sp[nlocal][3] = sqrt(sp[nlocal][0]*sp[nlocal][0] + - sp[nlocal][1]*sp[nlocal][1] + - sp[nlocal][2]*sp[nlocal][2]); + sp[nlocal][3] = atof(values[2]); + sp[nlocal][0] = atof(values[5]); + sp[nlocal][1] = atof(values[6]); + sp[nlocal][2] = atof(values[7]); + double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + + sp[nlocal][1]*sp[nlocal][1] + + sp[nlocal][2]*sp[nlocal][2]); + sp[nlocal][0] *= inorm; + sp[nlocal][1] *= inorm; + sp[nlocal][2] *= inorm; image[nlocal] = imagetmp; @@ -854,13 +840,17 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecSpin::data_atom_hybrid(int nlocal, char **values) { - mumag[nlocal] = atof(values[0]); - sp[nlocal][0] = atof(values[1]); - sp[nlocal][1] = atof(values[2]); - sp[nlocal][2] = atof(values[3]); - sp[nlocal][3] = sqrt(sp[nlocal][0]*sp[nlocal][0] + - sp[nlocal][1]*sp[nlocal][1] + - sp[nlocal][2]*sp[nlocal][2]); + + sp[nlocal][0] = atof(values[0]); + sp[nlocal][1] = atof(values[1]); + sp[nlocal][2] = atof(values[2]); + double inorm = 1.0/sqrt(sp[nlocal][0]*sp[nlocal][0] + + sp[nlocal][1]*sp[nlocal][1] + + sp[nlocal][2]*sp[nlocal][2]); + sp[nlocal][0] *= inorm; + sp[nlocal][1] *= inorm; + sp[nlocal][2] *= inorm; + sp[nlocal][3] = atof(values[3]); return 4; } @@ -875,17 +865,16 @@ void AtomVecSpin::pack_data(double **buf) for (int i = 0; i < nlocal; i++) { buf[i][0] = ubuf(tag[i]).d; buf[i][1] = ubuf(type[i]).d; - buf[i][2] = mumag[i]; + buf[i][2] = sp[i][3]; buf[i][3] = x[i][0]; buf[i][4] = x[i][1]; buf[i][5] = x[i][2]; buf[i][6] = sp[i][0]; buf[i][7] = sp[i][1]; buf[i][8] = sp[i][2]; - buf[i][9] = sp[i][3]; - buf[i][10] = ubuf((image[i] & IMGMASK) - IMGMAX).d; - buf[i][11] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; - buf[i][12] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; + buf[i][9] = ubuf((image[i] & IMGMASK) - IMGMAX).d; + buf[i][10] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; + buf[i][11] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; } } @@ -895,13 +884,13 @@ void AtomVecSpin::pack_data(double **buf) int AtomVecSpin::pack_data_hybrid(int i, double *buf) { - buf[0] = mumag[i]; - buf[1] = sp[i][0]; - buf[2] = sp[i][1]; - buf[3] = sp[i][2]; - buf[4] = sp[i][3]; - return 5; + buf[0] = sp[i][0]; + buf[1] = sp[i][1]; + buf[2] = sp[i][2]; + buf[3] = sp[i][3]; + + return 4; } /* ---------------------------------------------------------------------- @@ -947,7 +936,6 @@ bigint AtomVecSpin::memory_usage() if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); - if (atom->memcheck("mumag")) bytes += memory->usage(mumag,nmax); if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4); if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index c0f245ba27..99d4a86189 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -68,7 +68,9 @@ class AtomVecSpin : public AtomVec { int *type,*mask; imageint *image; double **x,**v,**f; // lattice quantities - double *mumag,**sp,**fm; // spin quantities + double **sp,**fm; // spin quantities + // sp[i][0-2] direction of the spin i + // sp[i][3] atomic magnetic moment of the spin i }; diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 7dbf7b05ab..32e3a4b9ba 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -91,7 +91,6 @@ void ComputeSpin::compute_vector() int *mask = atom->mask; int *type = atom->type; imageint *image = atom->image; - double *mumag = atom->mumag; double **sp = atom->sp; double **fm = atom->fm; double tx,ty,tz; @@ -103,7 +102,7 @@ void ComputeSpin::compute_vector() for (i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { - if (atom->mumag_flag && atom->sp_flag) { + if (atom->sp_flag) { mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; @@ -116,7 +115,7 @@ void ComputeSpin::compute_vector() countsp++; } } - else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); + else error->all(FLERR,"Compute compute/spin requires atom/spin style"); } MPI_Allreduce(mag,magtot,4,MPI_DOUBLE,MPI_SUM,world); diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index 2a7f49b0e6..b7a2f0c0bd 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -116,10 +116,10 @@ void FixLangevinSpin::init() int flag_force = 0; int flag_lang = 0; for (int i = 0; i < modify->nfix; i++) { - if (strcmp("force/spin",modify->fix[i]->style)==0) flag_force = MAX(flag_force,i); + if (strcmp("precession/spin",modify->fix[i]->style)==0) flag_force = MAX(flag_force,i); if (strcmp("langevin/spin",modify->fix[i]->style)==0) flag_lang = i; } - if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin should come after all other spin fixes"); + if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin has to come after all other spin fixes"); memory->create(spi,3,"langevin:spi"); memory->create(fmi,3,"langevin:fmi"); diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 276f03499a..0f90a77c14 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -31,7 +31,6 @@ class FixLangevinSpin : public Fix { int setmask(); void init(); void setup(int); -// virtual void post_force(int); void post_force_respa(int, int, int); void add_tdamping(double spi[3], double fmi[3]); // add transverse damping void add_temperature(double fmi[3]); // add temperature diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_nve_spin.cpp similarity index 73% rename from src/SPIN/fix_integration_spin.cpp rename to src/SPIN/fix_nve_spin.cpp index 7581546f3e..0660032e02 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -23,8 +23,8 @@ #include "atom.h" #include "atom_vec.h" #include "error.h" -#include "fix_force_spin.h" -#include "fix_integration_spin.h" +#include "fix_precession_spin.h" +#include "fix_nve_spin.h" #include "fix_langevin_spin.h" #include "force.h" #include "math_vector.h" @@ -48,63 +48,69 @@ using namespace FixConst; using namespace MathConst; using namespace MathExtra; -enum{NONE,SPIN}; +enum{NONE}; /* ---------------------------------------------------------------------- */ -FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : +FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), rsec(NULL), stack_head(NULL), stack_foot(NULL), backward_stacks(NULL), forward_stacks(NULL), - lockpairspinexchange(NULL), lockpairspinsocneel(NULL), lockforcespin(NULL), + lockpairspinexchange(NULL), lockpairspinsocneel(NULL), lockprecessionspin(NULL), locklangevinspin(NULL) { - if (narg < 4) error->all(FLERR,"Illegal fix/integration/spin command"); + if (narg < 4) error->all(FLERR,"Illegal fix/NVE/spin command"); time_integrate = 1; - extra = NONE; - mpi_flag = NONE; + sector_flag = NONE; mech_flag = 1; - - if (strcmp(arg[2],"integration/spin") == 0) { - extra = SPIN; - } else error->all(FLERR,"Illegal fix integration/spin command"); - - // defining mpi_flag + + // checking if map array or hash is defined + + if (atom->map_style == 0) + error->all(FLERR,"Fix NVE/spin requires an atom map, see atom_modify"); + + // defining sector_flag int nprocs_tmp = comm->nprocs; if (nprocs_tmp == 1) { - mpi_flag = 0; + sector_flag = 0; } else if (nprocs_tmp >= 1) { - mpi_flag = 1; - } else error->all(FLERR,"Illegal fix/integration/spin command"); + sector_flag = 1; + } else error->all(FLERR,"Illegal fix/NVE/spin command"); // defining mech_flag int iarg = 3; while (iarg < narg) { if (strcmp(arg[iarg],"lattice") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal fix/integration/spin command"); + if (iarg+2 > narg) error->all(FLERR,"Illegal fix/NVE/spin command"); if (strcmp(arg[iarg+1],"no") == 0) mech_flag = 0; else if (strcmp(arg[iarg+1],"yes") == 0) mech_flag = 1; - else error->all(FLERR,"Illegal fix/integration/spin command"); + else error->all(FLERR,"Illegal fix/NVE/spin command"); iarg += 2; - } else error->all(FLERR,"Illegal fix/integration/spin command"); + } else error->all(FLERR,"Illegal fix/NVE/spin command"); } - if (extra == SPIN && !atom->mumag_flag) - error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); + // check if the atom/spin style is defined - if (mpi_flag == 0 && nprocs_tmp > 1) - error->all(FLERR,"Illegal fix/integration/spin command"); + if (!atom->sp_flag) + error->all(FLERR,"Fix NVE/spin requires atom/spin style"); + + // check if sector_flag is correctly defined + + if (sector_flag == 0 && nprocs_tmp > 1) + error->all(FLERR,"Illegal fix/NVE/spin command"); + + // initialize the magnetic interaction flags magpair_flag = 0; exch_flag = 0; soc_neel_flag = soc_dmi_flag = 0; me_flag = 0; - magforce_flag = 0; + magprecession_flag = 0; zeeman_flag = aniso_flag = 0; maglangevin_flag = 0; tdamp_flag = temp_flag = 0; @@ -113,7 +119,7 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : /* ---------------------------------------------------------------------- */ -FixIntegrationSpin::~FixIntegrationSpin() +FixNVESpin::~FixNVESpin() { memory->destroy(rsec); memory->destroy(stack_head); @@ -124,7 +130,7 @@ FixIntegrationSpin::~FixIntegrationSpin() /* ---------------------------------------------------------------------- */ -int FixIntegrationSpin::setmask() +int FixNVESpin::setmask() { int mask = 0; mask |= INITIAL_INTEGRATE; @@ -135,7 +141,7 @@ int FixIntegrationSpin::setmask() /* ---------------------------------------------------------------------- */ -void FixIntegrationSpin::init() +void FixNVESpin::init() { // set timesteps @@ -177,15 +183,15 @@ void FixIntegrationSpin::init() lockpairspinme = (PairSpinMe *) lockhybrid->styles[ipair]; } } - } else error->all(FLERR,"Illegal fix integration/spin command"); + } else error->all(FLERR,"Illegal fix NVE/spin command"); // check errors, and handle simple hybrid (not overlay), and no pair/spin interaction int iforce; for (iforce = 0; iforce < modify->nfix; iforce++) { - if (strstr(modify->fix[iforce]->style,"force/spin")) { - magforce_flag = 1; - lockforcespin = (FixForceSpin *) modify->fix[iforce]; + if (strstr(modify->fix[iforce]->style,"precession/spin")) { + magprecession_flag = 1; + lockprecessionspin = (FixPrecessionSpin *) modify->fix[iforce]; } } @@ -196,9 +202,9 @@ void FixIntegrationSpin::init() } } - if (magforce_flag) { - if (lockforcespin->zeeman_flag == 1) zeeman_flag = 1; - if (lockforcespin->aniso_flag == 1) aniso_flag = 1; + if (magprecession_flag) { + if (lockprecessionspin->zeeman_flag == 1) zeeman_flag = 1; + if (lockprecessionspin->aniso_flag == 1) aniso_flag = 1; } if (maglangevin_flag) { @@ -207,24 +213,24 @@ void FixIntegrationSpin::init() } nsectors = 0; - memory->create(rsec,3,"integration/spin:rsec"); + memory->create(rsec,3,"NVE/spin:rsec"); - // perform the sectoring if mpi integration + // perform the sectoring operation - if (mpi_flag) sectoring(); + if (sector_flag) sectoring(); - // grow tables of stacking variables (mpi) + // init. size tables of stacking variables (sectoring) - stack_head = memory->grow(stack_head,nsectors,"integration/spin:stack_head"); - stack_foot = memory->grow(stack_foot,nsectors,"integration/spin:stack_foot"); - forward_stacks = memory->grow(forward_stacks,atom->nmax,"integration/spin:forward_stacks"); - backward_stacks = memory->grow(backward_stacks,atom->nmax,"integration/spin:backward_stacks"); + stack_head = memory->grow(stack_head,nsectors,"NVE/spin:stack_head"); + stack_foot = memory->grow(stack_foot,nsectors,"NVE/spin:stack_foot"); + forward_stacks = memory->grow(forward_stacks,atom->nmax,"NVE/spin:forward_stacks"); + backward_stacks = memory->grow(backward_stacks,atom->nmax,"NVE/spin:backward_stacks"); } /* ---------------------------------------------------------------------- */ -void FixIntegrationSpin::initial_integrate(int vflag) +void FixNVESpin::initial_integrate(int vflag) { double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; double spi[3], fmi[3]; @@ -257,40 +263,36 @@ void FixIntegrationSpin::initial_integrate(int vflag) // update half s for all atoms - if (extra == SPIN) { - if (mpi_flag) { // mpi seq. update - for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal - comm->forward_comm(); - int i = stack_foot[j]; - while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts); - i = forward_stacks[i]; - } - } - for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal - comm->forward_comm(); - int i = stack_head[j]; - while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts); - i = backward_stacks[i]; - } - } - } else if (mpi_flag == 0) { // serial seq. update - comm->forward_comm(); // comm. positions of ghost atoms - for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal-1 + if (sector_flag) { // sectoring seq. update + for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal + comm->forward_comm(); + int i = stack_foot[j]; + while (i >= 0) { ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts); + AdvanceSingleSpin(i); + i = forward_stacks[i]; } - ComputeInteractionsSpin(nlocal-1); - AdvanceSingleSpin(nlocal-1,2.0*dts); // advance half s for 1 - for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal-1 + } + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal + comm->forward_comm(); + int i = stack_head[j]; + while (i >= 0) { ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts); + AdvanceSingleSpin(i); + i = backward_stacks[i]; } - } else error->all(FLERR,"Illegal fix integration/spin command"); - } + } + } else if (sector_flag == 0) { // serial seq. update + comm->forward_comm(); // comm. positions of ghost atoms + for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } + for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } + } else error->all(FLERR,"Illegal fix NVE/spin command"); // update x for all particles @@ -306,40 +308,36 @@ void FixIntegrationSpin::initial_integrate(int vflag) // update half s for all particles - if (extra == SPIN) { - if (mpi_flag) { // mpi seq. update - for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal - comm->forward_comm(); - int i = stack_foot[j]; - while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts); - i = forward_stacks[i]; - } - } - for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal - comm->forward_comm(); - int i = stack_head[j]; - while (i >= 0) { - ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts); - i = backward_stacks[i]; - } - } - } else if (mpi_flag == 0) { // serial seq. update - comm->forward_comm(); // comm. positions of ghost atoms - for (int i = 0; i < nlocal-1; i++){ // advance quarter s for nlocal-1 + if (sector_flag) { // sectoring seq. update + for (int j = 0; j < nsectors; j++) { // advance quarter s for nlocal + comm->forward_comm(); + int i = stack_foot[j]; + while (i >= 0) { ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts); + AdvanceSingleSpin(i); + i = forward_stacks[i]; } - ComputeInteractionsSpin(nlocal-1); - AdvanceSingleSpin(nlocal-1,2.0*dts); // advance half s for 1 - for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal-1 + } + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal + comm->forward_comm(); + int i = stack_head[j]; + while (i >= 0) { ComputeInteractionsSpin(i); - AdvanceSingleSpin(i,dts); + AdvanceSingleSpin(i); + i = backward_stacks[i]; } - } else error->all(FLERR,"Illegal fix integration/spin command"); - } + } + } else if (sector_flag == 0) { // serial seq. update + comm->forward_comm(); // comm. positions of ghost atoms + for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal-1 + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } + for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal-1 + ComputeInteractionsSpin(i); + AdvanceSingleSpin(i); + } + } else error->all(FLERR,"Illegal fix NVE/spin command"); } @@ -347,16 +345,16 @@ void FixIntegrationSpin::initial_integrate(int vflag) setup pre_neighbor() ---------------------------------------------------------------------- */ -void FixIntegrationSpin::setup_pre_neighbor() +void FixNVESpin::setup_pre_neighbor() { pre_neighbor(); } /* ---------------------------------------------------------------------- - store in two linked lists the advance order of the spins (mpi) + store in two linked lists the advance order of the spins (sectoring) ---------------------------------------------------------------------- */ -void FixIntegrationSpin::pre_neighbor() +void FixNVESpin::pre_neighbor() { double **x = atom->x; int nlocal = atom->nlocal; @@ -387,10 +385,10 @@ void FixIntegrationSpin::pre_neighbor() } /* ---------------------------------------------------------------------- - compute the magnetic force for the spin ii + compute the magnetic torque for the spin ii ---------------------------------------------------------------------- */ -void FixIntegrationSpin::ComputeInteractionsSpin(int ii) +void FixNVESpin::ComputeInteractionsSpin(int ii) { const int nlocal = atom->nlocal; double xi[3], rij[3], eij[3]; @@ -480,9 +478,6 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) temp_cut = lockpairspinsocdmi->cut_soc_dmi[itype][jtype]; cut_2 = temp_cut*temp_cut; if (rsq <= cut_2) { - eij[0] = rij[0]*inorm; - eij[1] = rij[1]*inorm; - eij[2] = rij[2]*inorm; lockpairspinsocdmi->compute_soc_dmi(i,j,fmi,spi,spj); } } @@ -500,12 +495,12 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) } - if (magforce_flag) { // mag. forces + if (magprecession_flag) { // magnetic precession if (zeeman_flag) { // zeeman - lockforcespin->compute_zeeman(i,fmi); + lockprecessionspin->compute_zeeman(i,fmi); } if (aniso_flag) { // aniso - lockforcespin->compute_anisotropy(i,spi,fmi); + lockprecessionspin->compute_anisotropy(i,spi,fmi); } } @@ -530,7 +525,7 @@ void FixIntegrationSpin::ComputeInteractionsSpin(int ii) divide each domain into sectors ---------------------------------------------------------------------- */ -void FixIntegrationSpin::sectoring() +void FixNVESpin::sectoring() { int sec[3]; double sublo[3],subhi[3]; @@ -560,7 +555,7 @@ void FixIntegrationSpin::sectoring() nsectors = sec[0]*sec[1]*sec[2]; - if (mpi_flag == 1 && nsectors != 8) + if (sector_flag == 1 && nsectors != 8) error->all(FLERR,"Illegal sectoring operation"); rsec[0] = rsx; @@ -576,7 +571,7 @@ void FixIntegrationSpin::sectoring() define sector for an atom at a position x[i] ---------------------------------------------------------------------- */ -int FixIntegrationSpin::coords2sector(double *x) +int FixNVESpin::coords2sector(double *x) { int nseci; int seci[3]; @@ -596,10 +591,10 @@ int FixIntegrationSpin::coords2sector(double *x) } /* ---------------------------------------------------------------------- - advance the spin i of a timestep dtl + advance the spin i of a timestep dts ---------------------------------------------------------------------- */ -void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl) +void FixNVESpin::AdvanceSingleSpin(int i) { int j=0; int *sametag = atom->sametag; @@ -613,15 +608,15 @@ void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl) fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]); fmsq = sqrt(fm2); energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]); - dts2 = dtl*dtl; + dts2 = dts*dts; cp[0] = fm[i][1]*sp[i][2]-fm[i][2]*sp[i][1]; cp[1] = fm[i][2]*sp[i][0]-fm[i][0]*sp[i][2]; cp[2] = fm[i][0]*sp[i][1]-fm[i][1]*sp[i][0]; - g[0] = sp[i][0]+cp[0]*dtl; - g[1] = sp[i][1]+cp[1]*dtl; - g[2] = sp[i][2]+cp[2]*dtl; + g[0] = sp[i][0]+cp[0]*dts; + g[1] = sp[i][1]+cp[1]*dts; + g[2] = sp[i][2]+cp[2]*dts; g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts2; g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts2; @@ -645,7 +640,7 @@ void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl) // comm. sp[i] to atoms with same tag (for serial algo) - if (mpi_flag == 0) { + if (sector_flag == 0) { if (sametag[i] >= 0) { j = sametag[i]; while (j >= 0) { @@ -661,7 +656,7 @@ void FixIntegrationSpin::AdvanceSingleSpin(int i, double dtl) /* ---------------------------------------------------------------------- */ -void FixIntegrationSpin::final_integrate() +void FixNVESpin::final_integrate() { double dtfm,msq,scale,fm2,fmsq,energy; double cp[3],g[3]; @@ -669,8 +664,6 @@ void FixIntegrationSpin::final_integrate() double **x = atom->x; double **v = atom->v; double **f = atom->f; - double **sp = atom->sp; - double **fm = atom->fm; double *rmass = atom->rmass; double *mass = atom->mass; int nlocal = atom->nlocal; diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_nve_spin.h similarity index 76% rename from src/SPIN/fix_integration_spin.h rename to src/SPIN/fix_nve_spin.h index cb41f2337a..3fd96a67d4 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -13,29 +13,29 @@ #ifdef FIX_CLASS -FixStyle(integration/spin,FixIntegrationSpin) +FixStyle(nve/spin,FixNVESpin) #else -#ifndef LMP_FIX_INTEGRATION_SPIN_H -#define LMP_FIX_INTEGRATION_SPIN_H +#ifndef LMP_FIX_NVE_SPIN_H +#define LMP_FIX_NVE_SPIN_H #include "fix.h" namespace LAMMPS_NS { -class FixIntegrationSpin : public Fix { +class FixNVESpin : public Fix { public: - FixIntegrationSpin(class LAMMPS *, int, char **); - virtual ~FixIntegrationSpin(); + FixNVESpin(class LAMMPS *, int, char **); + virtual ~FixNVESpin(); int setmask(); void init(); virtual void initial_integrate(int); virtual void final_integrate(); void ComputeInteractionsSpin(int); // compute and advance single spin functions - void AdvanceSingleSpin(int, double); + void AdvanceSingleSpin(int); void sectoring(); // sectoring operation functions int coords2sector(double *); @@ -44,21 +44,20 @@ class FixIntegrationSpin : public Fix { void pre_neighbor(); protected: - int extra; - int mpi_flag; // mpi_flag = 0 if serial algorithm - // mpi_flag = 1 if parallel algorithm + int sector_flag; // sector_flag = 0 if serial algorithm + // sector_flag = 1 if parallel algorithm int mech_flag; // mech_flag = 0 if spins only // mech_flag = 1 if spin-lattice calc. - double dtv,dtf,dts; // velocity, force, and spin timesteps + double dtv, dtf, dts; // velocity, force, and spin timesteps - int magpair_flag; // magnetic pair flags + int magpair_flag; // magnetic pair flags int exch_flag; int soc_neel_flag, soc_dmi_flag; int me_flag; - int magforce_flag; // magnetic force flags + int magprecession_flag; // magnetic precession flags int zeeman_flag, aniso_flag; - int maglangevin_flag; // magnetic langevin flags + int maglangevin_flag; // magnetic langevin flags int tdamp_flag, temp_flag; // pointers to magnetic interaction classes @@ -68,7 +67,7 @@ class FixIntegrationSpin : public Fix { class PairSpinSocNeel *lockpairspinsocneel; class PairSpinSocDmi *lockpairspinsocdmi; class PairSpinMe *lockpairspinme; - class FixForceSpin *lockforcespin; + class FixPrecessionSpin *lockprecessionspin; class FixLangevinSpin *locklangevinspin; int nsectors; // sectoring variables @@ -90,13 +89,13 @@ class FixIntegrationSpin : public Fix { /* ERROR/WARNING messages: -E: Illegal fix integration/spin command +E: Illegal fix NVE/spin command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -E: Fix integration/spin requires spin attribute mumag +E: Pair spin requires atom attribute spin An atom/spin style with this attribute is needed. diff --git a/src/SPIN/fix_force_spin.cpp b/src/SPIN/fix_precession_spin.cpp similarity index 81% rename from src/SPIN/fix_force_spin.cpp rename to src/SPIN/fix_precession_spin.cpp index d9ee1e8457..fb0ab4562d 100644 --- a/src/SPIN/fix_force_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -24,7 +24,7 @@ #include "atom.h" #include "domain.h" #include "error.h" -#include "fix_force_spin.h" +#include "fix_precession_spin.h" #include "force.h" #include "input.h" #include "math_const.h" @@ -43,12 +43,10 @@ enum{CONSTANT,EQUAL}; /* ---------------------------------------------------------------------- */ -FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) +FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 7) error->all(FLERR,"Illegal force/spin command"); - // 7 arguments for a force/spin fix command: - // fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) + if (narg < 7) error->all(FLERR,"Illegal precession/spin command"); // magnetic interactions coded for cartesian coordinates @@ -74,7 +72,7 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a zeeman_flag = aniso_flag = 0; if (strcmp(arg[3],"zeeman") == 0) { - if (narg != 8) error->all(FLERR,"Illegal force/spin command"); + if (narg != 8) error->all(FLERR,"Illegal precession/spin command"); style = ZEEMAN; zeeman_flag = 1; H_field = force->numeric(FLERR,arg[4]); @@ -83,14 +81,14 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a nhz = force->numeric(FLERR,arg[7]); magfieldstyle = CONSTANT; } else if (strcmp(arg[3],"anisotropy") == 0) { - if (narg != 8) error->all(FLERR,"Illegal force/spin command"); + if (narg != 8) error->all(FLERR,"Illegal precession/spin command"); style = ANISOTROPY; aniso_flag = 1; Ka = force->numeric(FLERR,arg[4]); nax = force->numeric(FLERR,arg[5]); nay = force->numeric(FLERR,arg[6]); naz = force->numeric(FLERR,arg[7]); - } else error->all(FLERR,"Illegal force/spin command"); + } else error->all(FLERR,"Illegal precession/spin command"); degree2rad = MY_PI/180.0; time_origin = update->ntimestep; @@ -101,14 +99,14 @@ FixForceSpin::FixForceSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, a /* ---------------------------------------------------------------------- */ -FixForceSpin::~FixForceSpin() +FixPrecessionSpin::~FixPrecessionSpin() { delete [] magstr; } /* ---------------------------------------------------------------------- */ -int FixForceSpin::setmask() +int FixPrecessionSpin::setmask() { int mask = 0; mask |= POST_FORCE; @@ -120,7 +118,7 @@ int FixForceSpin::setmask() /* ---------------------------------------------------------------------- */ -void FixForceSpin::init() +void FixPrecessionSpin::init() { const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) const double mub = 5.78901e-5; // in eV/T @@ -137,9 +135,9 @@ void FixForceSpin::init() if (magstr) { magvar = input->variable->find(magstr); if (magvar < 0) - error->all(FLERR,"Illegal force/spin command"); + error->all(FLERR,"Illegal precession/spin command"); if (!input->variable->equalstyle(magvar)) - error->all(FLERR,"Illegal force/spin command"); + error->all(FLERR,"Illegal precession/spin command"); } varflag = CONSTANT; @@ -147,13 +145,13 @@ void FixForceSpin::init() // set magnetic field components - if (varflag == CONSTANT) set_magneticforce(); + if (varflag == CONSTANT) set_magneticprecession(); } /* ---------------------------------------------------------------------- */ -void FixForceSpin::setup(int vflag) +void FixPrecessionSpin::setup(int vflag) { if (strstr(update->integrate_style,"verlet")) post_force(vflag); @@ -166,18 +164,17 @@ void FixForceSpin::setup(int vflag) /* ---------------------------------------------------------------------- */ -void FixForceSpin::post_force(int vflag) +void FixPrecessionSpin::post_force(int vflag) { // update gravity due to variables if (varflag != CONSTANT) { modify->clearstep_compute(); modify->addstep_compute(update->ntimestep + 1); - set_magneticforce(); // update mag. field if time-dep. + set_magneticprecession(); // update mag. field if time-dep. } double **sp = atom->sp; - double *mumag = atom->mumag; double **fm = atom->fm; double spi[3], fmi[3]; const int nlocal = atom->nlocal; @@ -213,17 +210,17 @@ void FixForceSpin::post_force(int vflag) /* ---------------------------------------------------------------------- */ -void FixForceSpin::compute_zeeman(int i, double fmi[3]) +void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) { -double *mumag = atom->mumag; - fmi[0] -= mumag[i]*hx; - fmi[1] -= mumag[i]*hy; - fmi[2] -= mumag[i]*hz; + double **sp = atom->sp; + fmi[0] -= sp[i][3]*hx; + fmi[1] -= sp[i][3]*hy; + fmi[2] -= sp[i][3]*hz; } /* ---------------------------------------------------------------------- */ -void FixForceSpin::compute_anisotropy(int i, double spi[3], double fmi[3]) +void FixPrecessionSpin::compute_anisotropy(int i, double spi[3], double fmi[3]) { double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; fmi[0] += scalar*Kax; @@ -233,14 +230,14 @@ void FixForceSpin::compute_anisotropy(int i, double spi[3], double fmi[3]) /* ---------------------------------------------------------------------- */ -void FixForceSpin::post_force_respa(int vflag, int ilevel, int iloop) +void FixPrecessionSpin::post_force_respa(int vflag, int ilevel, int iloop) { if (ilevel == ilevel_respa) post_force(vflag); } /* ---------------------------------------------------------------------- */ -void FixForceSpin::set_magneticforce() +void FixPrecessionSpin::set_magneticprecession() { if (style == ZEEMAN) { hx = H_field*nhx; @@ -258,10 +255,9 @@ void FixForceSpin::set_magneticforce() potential energy in magnetic field ------------------------------------------------------------------------- */ -double FixForceSpin::compute_scalar() +double FixPrecessionSpin::compute_scalar() { // only sum across procs one time - //printf("test inside compute_scalar \n"); if (eflag == 0) { MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world); diff --git a/src/SPIN/fix_force_spin.h b/src/SPIN/fix_precession_spin.h similarity index 77% rename from src/SPIN/fix_force_spin.h rename to src/SPIN/fix_precession_spin.h index dfc526088e..483d0c554d 100644 --- a/src/SPIN/fix_force_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -13,23 +13,23 @@ #ifdef FIX_CLASS -FixStyle(force/spin,FixForceSpin) +FixStyle(precession/spin,FixPrecessionSpin) #else -#ifndef LMP_FIX_FORCE_SPIN_H -#define LMP_FIX_FORCE_SPIN_H +#ifndef LMP_FIX_PRECESSION_SPIN_H +#define LMP_FIX_PRECESSION_SPIN_H #include "fix.h" namespace LAMMPS_NS { -class FixForceSpin : public Fix { +class FixPrecessionSpin : public Fix { friend class FixPour; public: - FixForceSpin(class LAMMPS *, int, char **); - ~FixForceSpin(); + FixPrecessionSpin(class LAMMPS *, int, char **); + ~FixPrecessionSpin(); int setmask(); void init(); void setup(int); @@ -42,7 +42,7 @@ class FixForceSpin : public Fix { void compute_anisotropy(int, double [3], double [3]); protected: - int style; // style of the magnetic force + int style; // style of the magnetic precession double degree2rad; double hbar; @@ -68,7 +68,7 @@ class FixForceSpin : public Fix { double nax, nay, naz; double Kax, Kay, Kaz; // temp. force variables - void set_magneticforce(); + void set_magneticprecession(); }; @@ -79,10 +79,13 @@ class FixForceSpin : public Fix { /* ERROR/WARNING messages: -E: Illegal force/spin command +E: Illegal precession/spin command Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. +precession/spin fix command has 7 arguments: +fix ID group precession/spin magnitude (T or eV) style (zeeman or anisotropy) +direction (3 cartesian coordinates) */ diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index e16f3e6d31..ca67956967 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -87,7 +87,6 @@ void PairSpinExchange::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; double **fm = atom->fm; - double *mumag = atom->mumag; double **sp = atom->sp; int *type = atom->type; int nlocal = atom->nlocal; @@ -336,8 +335,8 @@ void PairSpinExchange::coeff(int narg, char **arg) void PairSpinExchange::init_style() { - if (!atom->sp_flag || !atom->mumag_flag) - error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + if (!atom->sp_flag) + error->all(FLERR,"Pair spin requires atom/spin style"); neighbor->request(this,instance_me); diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 0337d79faf..c5e47922eb 100755 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -74,7 +74,7 @@ E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. -E: Pair spin requires atom attributes sp, mumag +E: Pair spin requires atom attribute spin The atom style defined does not have these attributes. diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp index 575b5f53d4..61f0c98f29 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_me.cpp @@ -92,7 +92,6 @@ void PairSpinMe::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; double **fm = atom->fm; - double *mumag = atom->mumag; double **sp = atom->sp; int *type = atom->type; int nlocal = atom->nlocal; @@ -356,8 +355,8 @@ void PairSpinMe::coeff(int narg, char **arg) void PairSpinMe::init_style() { - if (!atom->sp_flag || !atom->mumag_flag) - error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + if (!atom->sp_flag) + error->all(FLERR,"Pair spin requires atom/spin style"); neighbor->request(this,instance_me); diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h index 18b7ffbb00..9f176242c9 100755 --- a/src/SPIN/pair_spin_me.h +++ b/src/SPIN/pair_spin_me.h @@ -77,7 +77,7 @@ E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. -E: Pair spin requires atom attributes sp, mumag +E: Pair spin requires atom attribute spin The atom style defined does not have these attributes. diff --git a/src/SPIN/pair_spin_soc_dmi.cpp b/src/SPIN/pair_spin_soc_dmi.cpp index 60ef5d7941..d59d00bdd2 100755 --- a/src/SPIN/pair_spin_soc_dmi.cpp +++ b/src/SPIN/pair_spin_soc_dmi.cpp @@ -86,7 +86,6 @@ void PairSpinSocDmi::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; double **fm = atom->fm; - double *mumag = atom->mumag; double **sp = atom->sp; int *type = atom->type; int nlocal = atom->nlocal; @@ -314,8 +313,8 @@ void PairSpinSocDmi::coeff(int narg, char **arg) void PairSpinSocDmi::init_style() { - if (!atom->sp_flag || !atom->mumag_flag) - error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + if (!atom->sp_flag) + error->all(FLERR,"Pair spin requires atom/spin style"); neighbor->request(this,instance_me); diff --git a/src/SPIN/pair_spin_soc_dmi.h b/src/SPIN/pair_spin_soc_dmi.h index 8097b5ae14..4feef78739 100755 --- a/src/SPIN/pair_spin_soc_dmi.h +++ b/src/SPIN/pair_spin_soc_dmi.h @@ -76,7 +76,7 @@ E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. -E: Pair spin requires atom attributes sp, mumag +E: Pair spin requires atom attribute spin The atom style defined does not have these attributes. diff --git a/src/SPIN/pair_spin_soc_neel.cpp b/src/SPIN/pair_spin_soc_neel.cpp index 346edc15b8..f40b0127fd 100755 --- a/src/SPIN/pair_spin_soc_neel.cpp +++ b/src/SPIN/pair_spin_soc_neel.cpp @@ -93,7 +93,6 @@ void PairSpinSocNeel::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; double **fm = atom->fm; - double *mumag = atom->mumag; double **sp = atom->sp; int *type = atom->type; int nlocal = atom->nlocal; @@ -502,8 +501,8 @@ void PairSpinSocNeel::coeff(int narg, char **arg) void PairSpinSocNeel::init_style() { - if (!atom->sp_flag || !atom->mumag_flag) - error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); + if (!atom->sp_flag) + error->all(FLERR,"Pair spin requires atom/spin style"); neighbor->request(this,instance_me); diff --git a/src/SPIN/pair_spin_soc_neel.h b/src/SPIN/pair_spin_soc_neel.h index 8eb21fb26b..8e4d40c765 100755 --- a/src/SPIN/pair_spin_soc_neel.h +++ b/src/SPIN/pair_spin_soc_neel.h @@ -81,7 +81,7 @@ E: Incorrect args for pair coefficients Self-explanatory. Check the input script or data file. -E: Pair spin requires atom attributes sp, mumag +E: Pair spin requires atom attribute spin The atom style defined does not have these attributes. diff --git a/src/atom.cpp b/src/atom.cpp index 04104272cb..69475f75a7 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -100,7 +100,6 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) // SPIN package - mumag = NULL; sp = fm = NULL; // USER-DPD @@ -175,7 +174,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) // magnetic flags - sp_flag = mumag_flag = 0; + sp_flag = 0; vfrac_flag = 0; spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0; @@ -278,7 +277,6 @@ Atom::~Atom() memory->destroy(tri); memory->destroy(body); - memory->destroy(mumag); memory->destroy(sp); memory->destroy(fm); @@ -436,7 +434,7 @@ void Atom::create_avec(const char *style, int narg, char **arg, int trysuffix) // magnetic flags - sp_flag = mumag_flag = 0; + sp_flag = 0; vfrac_flag = 0; spin_flag = eradius_flag = ervel_flag = erforce_flag = ervelforce_flag = 0; diff --git a/src/atom.h b/src/atom.h index b0641f6381..7e003dff5e 100644 --- a/src/atom.h +++ b/src/atom.h @@ -63,7 +63,7 @@ class Atom : protected Pointers { // SPIN package - double *mumag, **sp; + double **sp; double **fm; // PERI package @@ -153,7 +153,7 @@ class Atom : protected Pointers { //USER-SPIN package - int mumag_flag,sp_flag; + int sp_flag; // USER-SMD package diff --git a/src/compute_property_atom.cpp b/src/compute_property_atom.cpp index d158d00816..8175e09b1c 100644 --- a/src/compute_property_atom.cpp +++ b/src/compute_property_atom.cpp @@ -141,7 +141,41 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) : error->all(FLERR,"Compute property/atom for " "atom property that isn't allocated"); pack_choice[i] = &ComputePropertyAtom::pack_mu; - + } else if (strcmp(arg[iarg],"spx") == 0) { // pack magnetic variables + if (!atom->sp_flag) + error->all(FLERR,"Compute property/atom for " + "atom property that isn't allocated"); + pack_choice[i] = &ComputePropertyAtom::pack_spx; + } else if (strcmp(arg[iarg],"spy") == 0) { + if (!atom->sp_flag) + error->all(FLERR,"Compute property/atom for " + "atom property that isn't allocated"); + pack_choice[i] = &ComputePropertyAtom::pack_spy; + } else if (strcmp(arg[iarg],"spz") == 0) { + if (!atom->sp_flag) + error->all(FLERR,"Compute property/atom for " + "atom property that isn't allocated"); + pack_choice[i] = &ComputePropertyAtom::pack_spz; + } else if (strcmp(arg[iarg],"sp") == 0) { + if (!atom->sp_flag) + error->all(FLERR,"Compute property/atom for " + "atom property that isn't allocated"); + pack_choice[i] = &ComputePropertyAtom::pack_sp; + } else if (strcmp(arg[iarg],"fmx") == 0) { + if (!atom->sp_flag) + error->all(FLERR,"Compute property/atom for " + "atom property that isn't allocated"); + pack_choice[i] = &ComputePropertyAtom::pack_fmx; + } else if (strcmp(arg[iarg],"fmy") == 0) { + if (!atom->sp_flag) + error->all(FLERR,"Compute property/atom for " + "atom property that isn't allocated"); + pack_choice[i] = &ComputePropertyAtom::pack_fmy; + } else if (strcmp(arg[iarg],"fmz") == 0) { + if (!atom->sp_flag) + error->all(FLERR,"Compute property/atom for " + "atom property that isn't allocated"); + pack_choice[i] = &ComputePropertyAtom::pack_fmz; } else if (strcmp(arg[iarg],"radius") == 0) { if (!atom->radius_flag) error->all(FLERR,"Compute property/atom for " @@ -1000,6 +1034,111 @@ void ComputePropertyAtom::pack_mu(int n) /* ---------------------------------------------------------------------- */ +void ComputePropertyAtom::pack_spx(int n) +{ + double **sp = atom->sp; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = sp[i][0]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_spy(int n) +{ + double **sp = atom->sp; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = sp[i][1]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_spz(int n) +{ + double **sp = atom->sp; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = sp[i][2]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_sp(int n) +{ + double **sp = atom->sp; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = sp[i][3]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_fmx(int n) +{ + double **fm = atom->fm; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = fm[i][0]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_fmy(int n) +{ + double **fm = atom->fm; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = fm[i][1]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + +void ComputePropertyAtom::pack_fmz(int n) +{ + double **fm = atom->fm; + int *mask = atom->mask; + int nlocal = atom->nlocal; + + for (int i = 0; i < nlocal; i++) { + if (mask[i] & groupbit) buf[n] = fm[i][2]; + else buf[n] = 0.0; + n += nvalues; + } +} + +/* ---------------------------------------------------------------------- */ + void ComputePropertyAtom::pack_radius(int n) { double *radius = atom->radius; diff --git a/src/compute_property_atom.h b/src/compute_property_atom.h index a81f39f6a9..0c1ed7e305 100644 --- a/src/compute_property_atom.h +++ b/src/compute_property_atom.h @@ -84,6 +84,14 @@ class ComputePropertyAtom : public Compute { void pack_radius(int); void pack_diameter(int); + void pack_spx(int); // pack magnetic variables + void pack_spy(int); + void pack_spz(int); + void pack_sp(int); + void pack_fmx(int); + void pack_fmy(int); + void pack_fmz(int); + void pack_omegax(int); void pack_omegay(int); void pack_omegaz(int); diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 04ffc3b29b..9f389d8a56 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -854,36 +854,6 @@ int DumpCustom::count() for (i = 0; i < nlocal; i++) dchoose[i] = 2.0*radius[i]; ptr = dchoose; nstride = 1; - } else if (thresh_array[ithresh] == MUMAG) {//Magnetic properties - if (!atom->mumag_flag) - error->all(FLERR, - "Threshold for an atom property that isn't allocated"); - ptr = atom->mumag; - nstride = 1; - } else if (thresh_array[ithresh] == SPX) { - if (!atom->sp_flag) - error->all(FLERR, - "Threshold for an atom property that isn't allocated"); - ptr = &atom->sp[0][0]; - nstride = 4; - } else if (thresh_array[ithresh] == SPY) { - if (!atom->sp_flag) - error->all(FLERR, - "Threshold for an atom property that isn't allocated"); - ptr = &atom->sp[0][1]; - nstride = 4; - } else if (thresh_array[ithresh] == SPZ) { - if (!atom->sp_flag) - error->all(FLERR, - "Threshold for an atom property that isn't allocated"); - ptr = &atom->sp[0][2]; - nstride = 4; - } else if (thresh_array[ithresh] == SP) { - if (!atom->sp_flag) - error->all(FLERR, - "Threshold for an atom property that isn't allocated"); - ptr = &atom->sp[0][3]; - nstride = 4; } else if (thresh_array[ithresh] == OMEGAX) { if (!atom->omega_flag) error->all(FLERR, @@ -1311,36 +1281,6 @@ int DumpCustom::parse_fields(int narg, char **arg) error->all(FLERR,"Dumping an atom property that isn't allocated"); pack_choice[i] = &DumpCustom::pack_mu; vtype[i] = DOUBLE; - - } else if (strcmp(arg[iarg],"mumag") == 0) {//Magnetic properties - if (!atom->mumag_flag) - error->all(FLERR,"Dumping an atom property that isn't allocated"); - pack_choice[i] = &DumpCustom::pack_mumag; - vtype[i] = DOUBLE; - } else if (strcmp(arg[iarg],"spx") == 0) { - strcpy(arg[iarg],"vx"); - if (!atom->sp_flag) - error->all(FLERR,"Dumping an atom property that isn't allocated"); - pack_choice[i] = &DumpCustom::pack_spx; - vtype[i] = DOUBLE; - } else if (strcmp(arg[iarg],"spy") == 0) { - strcpy(arg[iarg],"vy"); - if (!atom->sp_flag) - error->all(FLERR,"Dumping an atom property that isn't allocated"); - pack_choice[i] = &DumpCustom::pack_spy; - vtype[i] = DOUBLE; - } else if (strcmp(arg[iarg],"spz") == 0) { - strcpy(arg[iarg],"vz"); - if (!atom->sp_flag) - error->all(FLERR,"Dumping an atom property that isn't allocated"); - pack_choice[i] = &DumpCustom::pack_spz; - vtype[i] = DOUBLE; - } else if (strcmp(arg[iarg],"sp") == 0) { - if (!atom->sp_flag) - error->all(FLERR,"Dumping an atom property that isn't allocated"); - pack_choice[i] = &DumpCustom::pack_sp; - vtype[i] = DOUBLE; - } else if (strcmp(arg[iarg],"radius") == 0) { if (!atom->radius_flag) error->all(FLERR,"Dumping an atom property that isn't allocated"); @@ -1843,13 +1783,6 @@ int DumpCustom::modify_param(int narg, char **arg) else if (strcmp(arg[1],"muy") == 0) thresh_array[nthresh] = MUY; else if (strcmp(arg[1],"muz") == 0) thresh_array[nthresh] = MUZ; else if (strcmp(arg[1],"mu") == 0) thresh_array[nthresh] = MU; - - //Magnetic quantities - else if (strcmp(arg[1],"mumag") == 0) thresh_array[nthresh] = MUMAG; - else if (strcmp(arg[1],"spx") == 0) thresh_array[nthresh] = SPX; - else if (strcmp(arg[1],"spy") == 0) thresh_array[nthresh] = SPY; - else if (strcmp(arg[1],"spz") == 0) thresh_array[nthresh] = SPZ; - else if (strcmp(arg[1],"sp") == 0) thresh_array[nthresh] = SP; else if (strcmp(arg[1],"radius") == 0) thresh_array[nthresh] = RADIUS; else if (strcmp(arg[1],"diameter") == 0) thresh_array[nthresh] = DIAMETER; @@ -2764,66 +2697,6 @@ void DumpCustom::pack_mu(int n) } } -/* ---------------------------------------------------------------------- */ -//Magnetic quantities -void DumpCustom::pack_mumag(int n) -{ - double *mumag = atom->mumag; - - for (int i = 0; i < nchoose; i++) { - buf[n] = mumag[clist[i]]; - n += size_one; - } -} - -/* ---------------------------------------------------------------------- */ - -void DumpCustom::pack_spx(int n) -{ - double **sp = atom->sp; - - for (int i = 0; i < nchoose; i++) { - buf[n] = sp[clist[i]][0]; - n += size_one; - } -} - -/* ---------------------------------------------------------------------- */ - -void DumpCustom::pack_spy(int n) -{ - double **sp = atom->sp; - - for (int i = 0; i < nchoose; i++) { - buf[n] = sp[clist[i]][1]; - n += size_one; - } -} - -/* ---------------------------------------------------------------------- */ - -void DumpCustom::pack_spz(int n) -{ - double **sp = atom->sp; - - for (int i = 0; i < nchoose; i++) { - buf[n] = sp[clist[i]][2]; - n += size_one; - } -} - -/* ---------------------------------------------------------------------- */ - -void DumpCustom::pack_sp(int n) -{ - double **sp = atom->sp; - - for (int i = 0; i < nchoose; i++) { - buf[n] = sp[clist[i]][3]; - n += size_one; - } -} - /* ---------------------------------------------------------------------- */ void DumpCustom::pack_radius(int n) diff --git a/src/dump_custom.h b/src/dump_custom.h index c96148f275..1420d69b9b 100644 --- a/src/dump_custom.h +++ b/src/dump_custom.h @@ -178,11 +178,6 @@ class DumpCustom : public Dump { void pack_muy(int); void pack_muz(int); void pack_mu(int); - void pack_mumag(int); //Magnetic quantities - void pack_spx(int); - void pack_spy(int); - void pack_spz(int); - void pack_sp(int); void pack_radius(int); void pack_diameter(int); diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 8e3925d82d..17b6879957 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -31,7 +31,7 @@ class PairHybrid : public Pair { friend class FixOMP; friend class Force; friend class Respa; - friend class FixIntegrationSpin; + friend class FixNVESpin; friend class Info; public: PairHybrid(class LAMMPS *); diff --git a/src/set.cpp b/src/set.cpp index d4f0caf68e..704ab69216 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -853,14 +853,11 @@ void Set::set(int keyword) else if (keyword == SPIN) { double **sp = atom->sp; - double *mumag = atom->mumag; - double sp_norm = sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue); - sp[i][0] = xvalue/sp_norm; - sp[i][1] = yvalue/sp_norm; - sp[i][2] = zvalue/sp_norm; - sp[i][3] = sqrt(sp[i][0]*sp[i][0] + sp[i][1]*sp[i][1] + - sp[i][2]*sp[i][2]); //Should be 1 for atomic spins - mumag[i] = dvalue; + double inorm = 1.0/sqrt(xvalue*xvalue+yvalue*yvalue+zvalue*zvalue); + sp[i][0] = inorm*xvalue; + sp[i][1] = inorm*yvalue; + sp[i][2] = inorm*zvalue; + sp[i][3] = dvalue; } // set quaternion orientation of ellipsoid or tri or body particle @@ -1030,7 +1027,6 @@ void Set::setrandom(int keyword) } else if (keyword == SPIN_RANDOM) { double **sp = atom->sp; - double *mumag = atom->mumag; int nlocal = atom->nlocal; double sp_sq,scale; @@ -1047,8 +1043,7 @@ void Set::setrandom(int keyword) sp[i][0] *= scale; sp[i][1] *= scale; sp[i][2] *= scale; - sp[i][3] = sqrt(sp_sq); - mumag[i] = dvalue; + sp[i][3] = dvalue; count++; } @@ -1063,8 +1058,7 @@ void Set::setrandom(int keyword) scale = 1.0/sqrt(sp_sq); sp[i][0] *= scale; sp[i][1] *= scale; - sp[i][3] = sqrt(sp_sq); - mumag[i] = dvalue; + sp[i][3] = dvalue; count++; } } diff --git a/src/verlet.cpp b/src/verlet.cpp index b1bdf0e62d..f0314bd7d0 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -75,7 +75,7 @@ void Verlet::init() torqueflag = extraflag = 0; if (atom->torque_flag) torqueflag = 1; if (atom->avec->forceclearflag) extraflag = 1; - if (atom->mumag_flag) extraflag = 1; + if (atom->sp_flag) extraflag = 1; // orthogonal vs triclinic simulation box From 8709f6044b7e241cc4b6bf030932431fa3c9d8d7 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 2 Apr 2018 10:03:45 -0600 Subject: [PATCH 070/158] Commit modifs before release 2 (04/02/18) --- doc/src/Section_howto.txt | 56 ++++++++++++++++++- doc/src/compute_property_atom.txt | 11 +++- ..._integration_spin.txt => fix_nve_spin.txt} | 17 +++--- ...force_spin.txt => fix_precession_spin.txt} | 12 ++-- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 2 +- src/SPIN/fix_nve_spin.cpp | 35 ++++++++---- src/SPIN/fix_nve_spin.h | 17 ++++-- 7 files changed, 115 insertions(+), 35 deletions(-) rename doc/src/{fix_integration_spin.txt => fix_nve_spin.txt} (78%) rename doc/src/{fix_force_spin.txt => fix_precession_spin.txt} (85%) diff --git a/doc/src/Section_howto.txt b/doc/src/Section_howto.txt index e852e0abd4..6ee2eecda9 100644 --- a/doc/src/Section_howto.txt +++ b/doc/src/Section_howto.txt @@ -36,7 +36,8 @@ This section describes how to perform common tasks using LAMMPS. 6.24 "Setting parameters for the kspace_style pppm/disp command"_#howto_24 6.25 "Polarizable models"_#howto_25 6.26 "Adiabatic core/shell model"_#howto_26 -6.27 "Drude induced dipoles"_#howto_27 :all(b) +6.27 "Drude induced dipoles"_#howto_27 +6.28 "Magnetic spins"_#howto_28 :all(b) The example input scripts included in the LAMMPS distribution and highlighted in "Section 7"_Section_example.html also show how to @@ -2837,6 +2838,7 @@ CS-Info # header of additional section :pre 4 2 5 3 6 3 +The interactions between the 7 4 8 4 (...) :pre @@ -2906,6 +2908,54 @@ with a Coulomb pair style. It may be useful to use {coul/long/cs} or similar from the CORESHELL package if the core and Drude particle come too close, which can cause numerical issues. +:line + +6.28 Magnetic spins :link(howto_28),h4 + +The magnetic spin simualtions are enabled by the SPIN package, whose +implementation is detailed in "Tranchida"_#Tranchida7. + +The model representents the simulation of atomic magnetic spins coupled +to lattice vibrations. The dynamics of those magnetic spins can be used +to simulate a broad range a phenomena related to magneto-elasticity, or +or to study the influence of defects on the magnetic properties of +materials. + +The magnetic spins are interacting with each others and with the +lattice via pair interactions. Typically, the magnetic exchange +interaction can be defined using the +"pair/spin/exchange"_pair_spin_exchange.html command. This exchange +applies a magnetic torque to a given spin, considering the orientation +of its neighboring spins and their relative distances. +It also applies a force on the atoms as a function of the spin +orientations and their associated inter-atomic distances. + +The command "fix precession/spin"_fix_precession_spin.html allows to +apply a constant magnetic torque on all the spins in the system. This +torque can be an external magnetic field (Zeeman interaction), or an +uniaxial magnetic anisotropy. + +A Langevin thermostat can be applied to those magnetic spins using +"fix langevin/spin"_fix_langevin_spin.html. Typically, this thermostat +can be coupled to another Langevin thermostat applied to the atoms +using "fix langevin"_fix_langevin.html in order to simulate +thermostated spin-lattice system. + +The magnetic Gilbert damping can also be applied using "fix +langevin/spin"_fix_langevin_spin.html. It allows to either dissipate +the thermal energy of the Langevin thermostat, or to perform a +relaxation of the magnetic configuration toward an equilibrium state. + +All the computed magnetic properties can be outputed by two main +commands. The first one is "compute spin"_compute_spin.html, that +enables to evaluate magnetic averaged quantities, such as the total +magnetization of the system along x, y, or z, the spin temperature, or +the magnetic energy. The second command is "compute +property/atom"_compute_property_atom.html. It enables to output all the +per atom magnetic quantities. Typically, the orientation of a given +magnetic spin, or the magnetic force acting on this spin. + + :line :line @@ -2957,3 +3007,7 @@ Phys, 79, 926 (1983). :link(howto-Lamoureux) [(Lamoureux and Roux)] G. Lamoureux, B. Roux, J. Chem. Phys 119, 3025 (2003) + +:link(Tranchida7) +[(Tranchida)] Tranchida, Plimpton, Thibaudeau and Thompson, +arXiv preprint arXiv:1801.10233, (2018). diff --git a/doc/src/compute_property_atom.txt b/doc/src/compute_property_atom.txt index bac19918ba..c0970d5121 100644 --- a/doc/src/compute_property_atom.txt +++ b/doc/src/compute_property_atom.txt @@ -19,6 +19,7 @@ input = one or more atom attributes :l x, y, z, xs, ys, zs, xu, yu, zu, ix, iy, iz, vx, vy, vz, fx, fy, fz, q, mux, muy, muz, mu, + sp, spx, spy, spz, fmx, fmy, fmz, radius, diameter, omegax, omegay, omegaz, angmomx, angmomy, angmomz, shapex,shapey, shapez, @@ -46,6 +47,9 @@ input = one or more atom attributes :l q = atom charge mux,muy,muz = orientation of dipole moment of atom mu = magnitude of dipole moment of atom + sp = atomic magnetic spin moment + spx, spy, spz = direction of the atomic magnetic spin + fmx, fmy, fmz = magnetic force radius,diameter = radius,diameter of spherical particle omegax,omegay,omegaz = angular velocity of spherical particle angmomx,angmomy,angmomz = angular momentum of aspherical particle @@ -82,7 +86,8 @@ input = one or more atom attributes :l compute 1 all property/atom xs vx fx mux compute 2 all property/atom type -compute 1 all property/atom ix iy iz :pre +compute 1 all property/atom ix iy iz +compute 3 all property/atom sp spx spy spz :pre [Description:] @@ -152,6 +157,10 @@ The vector or array values will be in whatever "units"_units.html the corresponding attribute is in, e.g. velocity units for vx, charge units for q, etc. +For the spin quantities, sp is in the units of the Bohr magneton, spx, +spy, and spz are adimentional quantities, and fmx, fmy and fmz are +given in rad.THz. + [Restrictions:] none [Related commands:] diff --git a/doc/src/fix_integration_spin.txt b/doc/src/fix_nve_spin.txt similarity index 78% rename from doc/src/fix_integration_spin.txt rename to doc/src/fix_nve_spin.txt index 4538e22284..4f25003c5f 100644 --- a/doc/src/fix_integration_spin.txt +++ b/doc/src/fix_nve_spin.txt @@ -6,22 +6,22 @@ :line -fix integration/spin command :h3 +fix nve/spin command :h3 [Syntax:] -fix ID group-ID integration/spin keyword values :pre +fix ID group-ID nve/spin keyword values :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l -integration/spin = style name of this fix command :l +nve/spin = style name of this fix command :l keyword = {lattice} :l {lattice} value = {no} or {yes} :pre :ule [Examples:] -fix 3 all integration/spin lattice yes -fix 1 all integration/spin lattice no :pre +fix 3 all nve/spin lattice yes +fix 1 all nve/spin lattice no :pre [Description:] @@ -32,7 +32,7 @@ of fixed atoms (lattice = no), or if atoms are moving (lattice = yes). By default (lattice = yes), a spin-lattice integration is performed. -The {integration/spin} fix applies a Suzuki-Trotter decomposition to +The {nve/spin} fix applies a Suzuki-Trotter decomposition to the equations of motion of the spin lattice system, following the scheme: :c,image(Eqs/fix_integration_spin_stdecomposition.jpg) @@ -51,9 +51,8 @@ This fix style can only be used if LAMMPS was built with the SPIN package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info on packages. -When the spin algorithm is used for serial calculations, it is -necessary to define a map via the atom_modify command. -Typically, by adding the command: +To use the spin algorithm, it is necessary to define a map with +the atom_modify command. Typically, by adding the command: atom_modify map array :pre diff --git a/doc/src/fix_force_spin.txt b/doc/src/fix_precession_spin.txt similarity index 85% rename from doc/src/fix_force_spin.txt rename to doc/src/fix_precession_spin.txt index 6ab207fda3..9ef7a7230c 100644 --- a/doc/src/fix_force_spin.txt +++ b/doc/src/fix_precession_spin.txt @@ -6,14 +6,14 @@ :line -fix force/spin command :h3 +fix precession/spin command :h3 [Syntax:] -fix ID group force/spin style args :pre +fix ID group precession/spin style args :pre ID, group are documented in "fix"_fix.html command :ulb,l -force/spin = style name of this fix command :l +precession/spin = style name of this fix command :l style = {zeeman} or {aniso} :l {zeeman} args = H x y z H = intensity of the magnetic field (in Tesla) @@ -25,8 +25,8 @@ style = {zeeman} or {aniso} :l [Examples:] -fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 -fix 1 all force/spin aniso 0.001 0.0 0.0 1.0 :pre +fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0 +fix 1 all precession/spin aniso 0.001 0.0 0.0 1.0 :pre [Description:] @@ -61,7 +61,7 @@ files"_restart.html. [Restrictions:] -The {force/spin} style is part of the SPIN package. +The {precession/spin} style is part of the SPIN package. This style is only enabled if LAMMPS was built with this package, and if the atom_style "spin" was declared. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 9076cd6d6c..bd807e4efe 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -54,4 +54,4 @@ thermo 10 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 20000 +run 2000 diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 0660032e02..a842335cd3 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -67,6 +67,8 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : sector_flag = NONE; mech_flag = 1; + nlocal_max = 0; + // checking if map array or hash is defined if (atom->map_style == 0) @@ -220,11 +222,14 @@ void FixNVESpin::init() if (sector_flag) sectoring(); // init. size tables of stacking variables (sectoring) - + + nlocal_max = atom->nlocal; stack_head = memory->grow(stack_head,nsectors,"NVE/spin:stack_head"); stack_foot = memory->grow(stack_foot,nsectors,"NVE/spin:stack_foot"); - forward_stacks = memory->grow(forward_stacks,atom->nmax,"NVE/spin:forward_stacks"); - backward_stacks = memory->grow(backward_stacks,atom->nmax,"NVE/spin:backward_stacks"); + forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks"); + backward_stacks = memory->grow(backward_stacks,nlocal_max,"NVE/spin:backward_stacks"); + if (nlocal_max == 0) + error->all(FLERR,"Incorrect value of nlocal_max"); } @@ -359,6 +364,12 @@ void FixNVESpin::pre_neighbor() double **x = atom->x; int nlocal = atom->nlocal; + if (nlocal_max < nlocal) { // grow linked lists if necessary + nlocal_max = nlocal; + forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks"); + backward_stacks = memory->grow(backward_stacks,nlocal_max,"NVE/spin:backward_stacks"); + } + for (int j = 0; j < nsectors; j++) { stack_head[j] = -1; stack_foot[j] = -1; @@ -455,7 +466,7 @@ void FixNVESpin::ComputeInteractionsSpin(int ii) temp_cut = 0.0; - if (exch_flag) { // exchange + if (exch_flag) { // exchange temp_cut = lockpairspinexchange->cut_spin_exchange[itype][jtype]; cut_2 = temp_cut*temp_cut; if (rsq <= cut_2) { @@ -474,7 +485,7 @@ void FixNVESpin::ComputeInteractionsSpin(int ii) } } - if (soc_dmi_flag) { // soc_dmi + if (soc_dmi_flag) { // soc_dmi temp_cut = lockpairspinsocdmi->cut_soc_dmi[itype][jtype]; cut_2 = temp_cut*temp_cut; if (rsq <= cut_2) { @@ -482,7 +493,7 @@ void FixNVESpin::ComputeInteractionsSpin(int ii) } } - if (me_flag) { // me + if (me_flag) { // me temp_cut = lockpairspinme->cut_spin_me[itype][jtype]; cut_2 = temp_cut*temp_cut; if (rsq <= cut_2) { @@ -496,19 +507,19 @@ void FixNVESpin::ComputeInteractionsSpin(int ii) } if (magprecession_flag) { // magnetic precession - if (zeeman_flag) { // zeeman + if (zeeman_flag) { // zeeman lockprecessionspin->compute_zeeman(i,fmi); } - if (aniso_flag) { // aniso + if (aniso_flag) { // aniso lockprecessionspin->compute_anisotropy(i,spi,fmi); } } - if (maglangevin_flag) { // mag. langevin - if (tdamp_flag) { // transverse damping + if (maglangevin_flag) { // mag. langevin + if (tdamp_flag) { // transverse damping locklangevinspin->add_tdamping(spi,fmi); } - if (temp_flag) { // spin temperature + if (temp_flag) { // spin temperature locklangevinspin->add_temperature(fmi); } } @@ -522,7 +533,7 @@ void FixNVESpin::ComputeInteractionsSpin(int ii) } /* ---------------------------------------------------------------------- - divide each domain into sectors + divide each domain into 8 sectors ---------------------------------------------------------------------- */ void FixNVESpin::sectoring() diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 3fd96a67d4..c3cda17848 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -11,6 +11,11 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) +------------------------------------------------------------------------- */ + #ifdef FIX_CLASS FixStyle(nve/spin,FixNVESpin) @@ -44,13 +49,15 @@ class FixNVESpin : public Fix { void pre_neighbor(); protected: - int sector_flag; // sector_flag = 0 if serial algorithm - // sector_flag = 1 if parallel algorithm - int mech_flag; // mech_flag = 0 if spins only - // mech_flag = 1 if spin-lattice calc. + int sector_flag; // sector_flag = 0 if serial algorithm + // sector_flag = 1 if parallel algorithm + int mech_flag; // mech_flag = 0 if spins only + // mech_flag = 1 if spin-lattice calc. - double dtv, dtf, dts; // velocity, force, and spin timesteps + double dtv, dtf, dts; // velocity, force, and spin timesteps + int nlocal_max; // max value of nlocal (for lists size) + int magpair_flag; // magnetic pair flags int exch_flag; int soc_neel_flag, soc_dmi_flag; From ce80d1a3eac37b1eb7ae1c777fab0503a9ed054d Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 16 Apr 2018 09:02:16 -0600 Subject: [PATCH 071/158] Commit JT 041618 Enabling multiple exchange interactions --- ...air_spin_soc_dmi.txt => pair_spin_dmi.txt} | 13 +- ...r_spin_soc_neel.txt => pair_spin_neel.txt} | 13 +- examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc | 2 +- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 4 +- src/SPIN/atom_vec_spin.cpp | 5 + src/SPIN/atom_vec_spin.h | 10 + src/SPIN/compute_spin.cpp | 5 + src/SPIN/compute_spin.h | 10 + src/SPIN/fix_langevin_spin.cpp | 9 +- src/SPIN/fix_langevin_spin.h | 10 + src/SPIN/fix_nve_spin.cpp | 197 ++---- src/SPIN/fix_nve_spin.h | 30 +- src/SPIN/fix_precession_spin.cpp | 5 + src/SPIN/fix_precession_spin.h | 10 + src/SPIN/pair_spin.cpp | 622 +++++++++++++++++ src/SPIN/pair_spin.h | 108 +++ ...air_spin_soc_dmi.cpp => pair_spin_dmi.cpp} | 335 ++++----- .../{pair_spin_soc_dmi.h => pair_spin_dmi.h} | 41 +- src/SPIN/pair_spin_exchange.cpp | 336 ++++----- src/SPIN/pair_spin_exchange.h | 35 +- src/SPIN/pair_spin_me.cpp | 324 ++++----- src/SPIN/pair_spin_me.h | 30 +- src/SPIN/pair_spin_neel.cpp | 643 ++++++++++++++++++ ...{pair_spin_soc_neel.h => pair_spin_neel.h} | 42 +- src/SPIN/pair_spin_soc_neel.cpp | 623 ----------------- src/pair_hybrid.h | 2 +- 26 files changed, 2124 insertions(+), 1340 deletions(-) rename doc/src/{pair_spin_soc_dmi.txt => pair_spin_dmi.txt} (85%) rename doc/src/{pair_spin_soc_neel.txt => pair_spin_neel.txt} (86%) create mode 100755 src/SPIN/pair_spin.cpp create mode 100755 src/SPIN/pair_spin.h rename src/SPIN/{pair_spin_soc_dmi.cpp => pair_spin_dmi.cpp} (65%) rename src/SPIN/{pair_spin_soc_dmi.h => pair_spin_dmi.h} (59%) create mode 100755 src/SPIN/pair_spin_neel.cpp rename src/SPIN/{pair_spin_soc_neel.h => pair_spin_neel.h} (61%) delete mode 100755 src/SPIN/pair_spin_soc_neel.cpp diff --git a/doc/src/pair_spin_soc_dmi.txt b/doc/src/pair_spin_dmi.txt similarity index 85% rename from doc/src/pair_spin_soc_dmi.txt rename to doc/src/pair_spin_dmi.txt index a3a9bb3172..e2987ce1df 100644 --- a/doc/src/pair_spin_soc_dmi.txt +++ b/doc/src/pair_spin_dmi.txt @@ -6,11 +6,11 @@ :line -pair_style pair/spin/soc/dmi command :h3 +pair_style pair/spin/dmi command :h3 [Syntax:] -pair_style pair/spin/soc/dmi cutoff :pre +pair_style pair/spin/dmi cutoff :pre cutoff = global cutoff pair (distance in metal units) :ulb,l @@ -18,19 +18,16 @@ cutoff = global cutoff pair (distance in metal units) :ulb,l [Examples:] -pair_style pair/spin/soc/dmi 4.0 +pair_style pair/spin/dmi 4.0 pair_coeff * * dmi 2.6 0.001 1.0 0.0 0.0 pair_coeff 1 2 dmi 4.0 0.00109 0.0 0.0 1.0 :pre [Description:] -Styles {pair/spin/soc} compute pair interactions arising from the spin-orbit -coupling (soc). - -Style {pair/spin/soc/dmi} computes the Dzyaloshinskii-Moriya (DM) interaction +Style {pair/spin/dmi} computes the Dzyaloshinskii-Moriya (DM) interaction between pairs of magnetic spins: -:c,image(Eqs/pair_spin_soc_dmi_interaction.jpg) +:c,image(Eqs/pair_spin_dmi_interaction.jpg) where si and sj are two neighboring magnetic spins of two particles, rij = ri - rj is the inter-atomic distance between the two particles, diff --git a/doc/src/pair_spin_soc_neel.txt b/doc/src/pair_spin_neel.txt similarity index 86% rename from doc/src/pair_spin_soc_neel.txt rename to doc/src/pair_spin_neel.txt index 44ca5b3b22..84893fecb1 100644 --- a/doc/src/pair_spin_soc_neel.txt +++ b/doc/src/pair_spin_neel.txt @@ -6,11 +6,11 @@ :line -pair_style pair/spin/soc/neel command :h3 +pair_style pair/spin/neel command :h3 [Syntax:] -pair_style pair/spin/soc/neel cutoff :pre +pair_style pair/spin/neel cutoff :pre cutoff = global cutoff pair (distance in metal units) :ulb,l @@ -18,19 +18,16 @@ cutoff = global cutoff pair (distance in metal units) :ulb,l [Examples:] -pair_style pair/spin/soc/neel 4.0 +pair_style pair/spin/neel 4.0 pair_coeff * * neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 pair_coeff 1 2 neel 4.0 0.0048 0.234 1.168 0.0 0.0 1.0 :pre [Description:] -Styles {pair/spin/soc} compute pair interactions arising from the spin-orbit -coupling (soc). - -Style {pair/spin/soc/neel} computes the Neel pair anisotropy model +Style {pair/spin/neel} computes the Neel pair anisotropy model between pairs of magnetic spins: -:c,image(Eqs/pair_spin_soc_dmi_interaction.jpg) +:c,image(Eqs/pair_spin_dmi_interaction.jpg) where si and sj are two neighboring magnetic spins of two particles, rij = ri - rj is the inter-atomic distance between the two particles, diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index e70765e08d..45d9d983bd 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -53,5 +53,5 @@ thermo 10 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 1000 +run 100 diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index bd807e4efe..24d19a2252 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -22,11 +22,11 @@ mass 1 58.93 set group all spin/random 31 1.72 velocity all create 100 4928459 rot yes dist gaussian -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/neel 4.0 pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * pair/spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 +#pair_coeff * * pair/spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index cda16833a3..369ce8671e 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -16,6 +16,11 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ #include diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index 99d4a86189..4177a4c860 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -11,6 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + #ifdef ATOM_CLASS AtomStyle(spin,AtomVecSpin) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 32e3a4b9ba..3d5de8fb03 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -14,6 +14,11 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ #include diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index 59f0ce2876..872694cd89 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -11,6 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + #ifdef COMPUTE_CLASS ComputeStyle(compute/spin,ComputeSpin) diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index b7a2f0c0bd..aa017a12b8 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -11,9 +11,14 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ---------------------------------------------------------------------- +/* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ #include diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 0f90a77c14..ac7506c4c5 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -11,6 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + #ifdef FIX_CLASS FixStyle(langevin/spin,FixLangevinSpin) diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index a842335cd3..c4dca269ad 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -14,6 +14,11 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ #include @@ -36,10 +41,7 @@ #include "neigh_list.h" #include "pair.h" #include "pair_hybrid.h" -#include "pair_spin_exchange.h" -#include "pair_spin_me.h" -#include "pair_spin_soc_dmi.h" -#include "pair_spin_soc_neel.h" +#include "pair_spin.h" #include "respa.h" #include "update.h" @@ -56,8 +58,7 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), rsec(NULL), stack_head(NULL), stack_foot(NULL), backward_stacks(NULL), forward_stacks(NULL), - lockpairspinexchange(NULL), lockpairspinsocneel(NULL), lockprecessionspin(NULL), - locklangevinspin(NULL) + lockpairspin(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix/NVE/spin command"); @@ -65,7 +66,7 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : time_integrate = 1; sector_flag = NONE; - mech_flag = 1; + lattice_flag = 1; nlocal_max = 0; @@ -83,14 +84,14 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : sector_flag = 1; } else error->all(FLERR,"Illegal fix/NVE/spin command"); - // defining mech_flag + // defining lattice_flag int iarg = 3; while (iarg < narg) { if (strcmp(arg[iarg],"lattice") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix/NVE/spin command"); - if (strcmp(arg[iarg+1],"no") == 0) mech_flag = 0; - else if (strcmp(arg[iarg+1],"yes") == 0) mech_flag = 1; + if (strcmp(arg[iarg+1],"no") == 0) lattice_flag = 0; + else if (strcmp(arg[iarg+1],"yes") == 0) lattice_flag = 1; else error->all(FLERR,"Illegal fix/NVE/spin command"); iarg += 2; } else error->all(FLERR,"Illegal fix/NVE/spin command"); @@ -109,9 +110,6 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : // initialize the magnetic interaction flags magpair_flag = 0; - exch_flag = 0; - soc_neel_flag = soc_dmi_flag = 0; - me_flag = 0; magprecession_flag = 0; zeeman_flag = aniso_flag = 0; maglangevin_flag = 0; @@ -128,6 +126,7 @@ FixNVESpin::~FixNVESpin() memory->destroy(stack_foot); memory->destroy(forward_stacks); memory->destroy(backward_stacks); + delete lockpairspin; } /* ---------------------------------------------------------------------- */ @@ -152,42 +151,14 @@ void FixNVESpin::init() dtf = 0.5 * update->dt * force->ftm2v; dts = 0.25 * update->dt; - // set necessary pointers to interaction classes + // ptrs on PairSpin classes - if (strstr(force->pair_style,"pair/spin/exchange")) { - exch_flag = 1; - lockpairspinexchange = (PairSpinExchange *) force->pair; - } else if (strstr(force->pair_style,"pair/spin/soc/neel")) { - soc_neel_flag = 1; - lockpairspinsocneel = (PairSpinSocNeel *) force->pair; - } else if (strstr(force->pair_style,"pair/spin/soc/dmi")) { - soc_dmi_flag = 1; - lockpairspinsocdmi = (PairSpinSocDmi *) force->pair; - } else if (strstr(force->pair_style,"pair/spin/me")) { - me_flag = 1; - lockpairspinme = (PairSpinMe *) force->pair; - } else if (strstr(force->pair_style,"hybrid/overlay")) { - PairHybrid *lockhybrid = (PairHybrid *) force->pair; - int nhybrid_styles = lockhybrid->nstyles; - int ipair; - for (ipair = 0; ipair < nhybrid_styles; ipair++) { - if (strstr(lockhybrid->keywords[ipair],"pair/spin/exchange")) { - exch_flag = 1; - lockpairspinexchange = (PairSpinExchange *) lockhybrid->styles[ipair]; - } else if (strstr(lockhybrid->keywords[ipair],"pair/spin/soc/neel")) { - soc_neel_flag = 1; - lockpairspinsocneel = (PairSpinSocNeel *) lockhybrid->styles[ipair]; - } else if (strstr(lockhybrid->keywords[ipair],"pair/spin/soc/dmi")) { - soc_dmi_flag = 1; - lockpairspinsocdmi = (PairSpinSocDmi *) lockhybrid->styles[ipair]; - } else if (strstr(lockhybrid->keywords[ipair],"pair/spin/me")) { - me_flag = 1; - lockpairspinme = (PairSpinMe *) lockhybrid->styles[ipair]; - } - } - } else error->all(FLERR,"Illegal fix NVE/spin command"); + lockpairspin = new PairSpin(lmp); + magpair_flag = lockpairspin->init_pair(); + if (magpair_flag != 0 && magpair_flag != 1) + error->all(FLERR,"Incorrect value of magpair_flag"); - // check errors, and handle simple hybrid (not overlay), and no pair/spin interaction + // ptrs FixPrecessionSpin classes int iforce; for (iforce = 0; iforce < modify->nfix; iforce++) { @@ -197,6 +168,13 @@ void FixNVESpin::init() } } + if (magprecession_flag) { + if (lockprecessionspin->zeeman_flag == 1) zeeman_flag = 1; + if (lockprecessionspin->aniso_flag == 1) aniso_flag = 1; + } + + // ptrs on the FixLangevinSpin class + for (iforce = 0; iforce < modify->nfix; iforce++) { if (strstr(modify->fix[iforce]->style,"langevin/spin")) { maglangevin_flag = 1; @@ -204,16 +182,13 @@ void FixNVESpin::init() } } - if (magprecession_flag) { - if (lockprecessionspin->zeeman_flag == 1) zeeman_flag = 1; - if (lockprecessionspin->aniso_flag == 1) aniso_flag = 1; - } - if (maglangevin_flag) { if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1; if (locklangevinspin->temp_flag == 1) temp_flag = 1; } - + + // setting the sector variables/lists + nsectors = 0; memory->create(rsec,3,"NVE/spin:rsec"); @@ -221,7 +196,7 @@ void FixNVESpin::init() if (sector_flag) sectoring(); - // init. size tables of stacking variables (sectoring) + // init. size of stacking lists (sectoring) nlocal_max = atom->nlocal; stack_head = memory->grow(stack_head,nsectors,"NVE/spin:stack_head"); @@ -254,7 +229,7 @@ void FixNVESpin::initial_integrate(int vflag) // update half v for all atoms - if (mech_flag) { + if (lattice_flag) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (rmass) dtfm = dtf / rmass[i]; @@ -301,7 +276,7 @@ void FixNVESpin::initial_integrate(int vflag) // update x for all particles - if (mech_flag) { + if (lattice_flag) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { x[i][0] += dtv * v[i][0]; @@ -399,113 +374,32 @@ void FixNVESpin::pre_neighbor() compute the magnetic torque for the spin ii ---------------------------------------------------------------------- */ -void FixNVESpin::ComputeInteractionsSpin(int ii) +void FixNVESpin::ComputeInteractionsSpin(int i) { const int nlocal = atom->nlocal; - double xi[3], rij[3], eij[3]; - double spi[3], spj[3]; - double fmi[3]; + double spi[3], fmi[3]; - int i,j,jj,inum,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; - double **x = atom->x; double **sp = atom->sp; double **fm = atom->fm; - int *type = atom->type; - const int newton_pair = force->newton_pair; - - // add test here (only exchange quantities here) - if (exch_flag) { - inum = lockpairspinexchange->list->inum; - ilist = lockpairspinexchange->list->ilist; - numneigh = lockpairspinexchange->list->numneigh; - firstneigh = lockpairspinexchange->list->firstneigh; - } - double rsq, rd; - double temp_cut, cut_2, inorm; - temp_cut = cut_2 = inorm = 0.0; - int eflag = 1; int vflag = 0; int pair_compute_flag = 1; // force computation for spin i - i = ilist[ii]; - spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; - - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - fmi[0] = fmi[1] = fmi[2] = 0.0; - jlist = firstneigh[i]; - jnum = numneigh[i]; - - // loop on neighbors for pair interactions - - for (int jj = 0; jj < jnum; jj++) { - - j = jlist[jj]; - j &= NEIGHMASK; - itype = type[ii]; - jtype = type[j]; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - rij[0] = x[j][0] - xi[0]; - rij[1] = x[j][1] - xi[1]; - rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - inorm = 1.0/sqrt(rsq); - - temp_cut = 0.0; - - if (exch_flag) { // exchange - temp_cut = lockpairspinexchange->cut_spin_exchange[itype][jtype]; - cut_2 = temp_cut*temp_cut; - if (rsq <= cut_2) { - lockpairspinexchange->compute_exchange(i,j,rsq,fmi,spi,spj); - } - } - - if (soc_neel_flag) { // soc_neel - temp_cut = lockpairspinsocneel->cut_soc_neel[itype][jtype]; - cut_2 = temp_cut*temp_cut; - if (rsq <= cut_2) { - eij[0] = rij[0]*inorm; - eij[1] = rij[1]*inorm; - eij[2] = rij[2]*inorm; - lockpairspinsocneel->compute_soc_neel(i,j,rsq,eij,fmi,spi,spj); - } - } - - if (soc_dmi_flag) { // soc_dmi - temp_cut = lockpairspinsocdmi->cut_soc_dmi[itype][jtype]; - cut_2 = temp_cut*temp_cut; - if (rsq <= cut_2) { - lockpairspinsocdmi->compute_soc_dmi(i,j,fmi,spi,spj); - } - } - - if (me_flag) { // me - temp_cut = lockpairspinme->cut_spin_me[itype][jtype]; - cut_2 = temp_cut*temp_cut; - if (rsq <= cut_2) { - eij[0] = rij[0]*inorm; - eij[1] = rij[1]*inorm; - eij[2] = rij[2]*inorm; - lockpairspinme->compute_me(i,j,eij,fmi,spi,spj); - } - } - - } + fmi[0] = fmi[1] = fmi[2] = 0.0; + + // evaluate magnetic pair interactions + + if (magpair_flag) lockpairspin->compute_pair_single_spin(i,fmi); + + // evaluate magnetic precession interactions + if (magprecession_flag) { // magnetic precession if (zeeman_flag) { // zeeman lockprecessionspin->compute_zeeman(i,fmi); @@ -542,7 +436,7 @@ void FixNVESpin::sectoring() double sublo[3],subhi[3]; double* sublotmp = domain->sublo; double* subhitmp = domain->subhi; - for (int dim = 0 ; dim<3 ; dim++) { + for (int dim = 0 ; dim < 3 ; dim++) { sublo[dim]=sublotmp[dim]; subhi[dim]=subhitmp[dim]; } @@ -551,7 +445,10 @@ void FixNVESpin::sectoring() const double rsy = subhi[1] - sublo[1]; const double rsz = subhi[2] - sublo[2]; - const double rv = lockpairspinexchange->cut_spin_exchange_global; + // temp + //const double rv = 2.0; + //const double rv = lockpairspinexchange->cut_spin_exchange_global; + const double rv = lockpairspin->larger_cutoff; double rax = rsx/rv; double ray = rsy/rv; @@ -684,7 +581,7 @@ void FixNVESpin::final_integrate() // update half v for all particles - if (mech_flag) { + if (lattice_flag) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (rmass) dtfm = dtf / rmass[i]; diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index c3cda17848..89824a9bd1 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -14,6 +14,11 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ #ifdef FIX_CLASS @@ -26,11 +31,13 @@ FixStyle(nve/spin,FixNVESpin) #define LMP_FIX_NVE_SPIN_H #include "fix.h" +#include "pair.h" +#include "pair_spin.h" namespace LAMMPS_NS { class FixNVESpin : public Fix { - +friend class PairSpin; public: FixNVESpin(class LAMMPS *, int, char **); virtual ~FixNVESpin(); @@ -48,36 +55,33 @@ class FixNVESpin : public Fix { void setup_pre_neighbor(); void pre_neighbor(); + int lattice_flag; // lattice_flag = 0 if spins only + // lattice_flag = 1 if spin-lattice calc. + + protected: int sector_flag; // sector_flag = 0 if serial algorithm // sector_flag = 1 if parallel algorithm - int mech_flag; // mech_flag = 0 if spins only - // mech_flag = 1 if spin-lattice calc. double dtv, dtf, dts; // velocity, force, and spin timesteps int nlocal_max; // max value of nlocal (for lists size) int magpair_flag; // magnetic pair flags - int exch_flag; - int soc_neel_flag, soc_dmi_flag; - int me_flag; int magprecession_flag; // magnetic precession flags int zeeman_flag, aniso_flag; int maglangevin_flag; // magnetic langevin flags int tdamp_flag, temp_flag; // pointers to magnetic interaction classes - - class PairHybrid *lockhybrid; - class PairSpinExchange *lockpairspinexchange; - class PairSpinSocNeel *lockpairspinsocneel; - class PairSpinSocDmi *lockpairspinsocdmi; - class PairSpinMe *lockpairspinme; + + class PairSpin *lockpairspin; class FixPrecessionSpin *lockprecessionspin; class FixLangevinSpin *locklangevinspin; - int nsectors; // sectoring variables + // sectoring variables + + int nsectors; double *rsec; // stacking variables for sectoring algorithm diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index fb0ab4562d..c5fde83fe6 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -14,6 +14,11 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ #include diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 483d0c554d..71155ddd2b 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -11,6 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + #ifdef FIX_CLASS FixStyle(precession/spin,FixPrecessionSpin) diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp new file mode 100755 index 0000000000..a40f2a86b7 --- /dev/null +++ b/src/SPIN/pair_spin.cpp @@ -0,0 +1,622 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + +#include +#include +#include + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "fix.h" +#include "fix_nve_spin.h" +#include "force.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "modify.h" +#include "pair.h" +#include "pair_hybrid.h" +#include "pair_hybrid_overlay.h" +#include "pair_spin.h" +#include "pair_spin_dmi.h" +#include "pair_spin_exchange.h" +#include "pair_spin_neel.h" +#include "pair_spin_me.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp), +lockfixnvespin(NULL), pair_keyword(NULL), pair_spin_keywords(NULL), +exchange_spin_styles(NULL), dmi_spin_styles(NULL), +neel_spin_styles(NULL), me_spin_styles(NULL) +{ + hbar = force->hplanck/MY_2PI; + single_enable = 0; + no_virial_fdotr_compute = 1; + lattice_flag = 0; + + // init # of Pair/Spin styles + + nspinstyle = 0; // # of PairSpin styles + nexchangespinstyle = 0; // # of PairSpinExchange styles + ndmispinstyle = 0; // # of PairSpinDmi styles + nneelspinstyle = 0; // # of PairSpinNeel styles + nmespinstyle = 0; // # of PairSpinMe styles + + // init larger Pair/Spin style cutoff + + larger_cutoff = 0.0; +} + +/* ---------------------------------------------------------------------- */ + +PairSpin::~PairSpin() +{ + + if (nspinstyle) { + for (int m = 0; m < nspinstyle; m++) { + delete [] pair_spin_keywords[m]; + } + } + delete [] pair_keyword; + delete [] exchange_spin_styles; + delete [] dmi_spin_styles; + delete [] neel_spin_styles; + delete [] me_spin_styles; + delete [] pair_spin_keywords; + +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpin::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); + + // pair/spin need the metal unit style + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"pair/spin style requires metal units"); + +} + +/* ---------------------------------------------------------------------- + global compute, defined in Pair/Spin subclasses +------------------------------------------------------------------------- */ + +void PairSpin::compute(int eflag, int vflag) {} + +/* ---------------------------------------------------------------------- + compute all Pair/Spin interactions for atom ii +------------------------------------------------------------------------- */ + +void PairSpin::compute_pair_single_spin(int ii, double fmi[3]) +{ + const int nlocal = atom->nlocal; + int *type = atom->type; + double **x = atom->x; + double **sp = atom->sp; + + double xi[3], rij[3], eij[3]; + double spi[3], spj[3]; + + int iexchange, idmi, ineel, ime; + int i,j,jj,inum,jnum,itype,jtype; + int *ilist,*jlist,*numneigh,**firstneigh; + + double rsq, rd, inorm; + + iexchange = idmi = ineel = ime = 0; + + for (int ipair=0; ipair < nspinstyle; ipair++) { + + if (strstr(pair_spin_keywords[ipair],"pair/spin/exchange")) { + inum = exchange_spin_styles[iexchange]->list->inum; + ilist = exchange_spin_styles[iexchange]->list->ilist; + numneigh = exchange_spin_styles[iexchange]->list->numneigh; + firstneigh = exchange_spin_styles[iexchange]->list->firstneigh; + + i = ilist[ii]; + + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + itype = type[ii]; + jtype = type[j]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + inorm = 1.0/sqrt(rsq); + + exchange_spin_styles[iexchange]->compute_exchange(i,j,rsq,fmi,spi,spj); + } + iexchange++; + } + + if (strstr(pair_spin_keywords[ipair],"pair/spin/dmi")) { + inum = dmi_spin_styles[idmi]->list->inum; + ilist = dmi_spin_styles[idmi]->list->ilist; + numneigh = dmi_spin_styles[idmi]->list->numneigh; + firstneigh = dmi_spin_styles[idmi]->list->firstneigh; + + i = ilist[ii]; + + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + itype = type[ii]; + jtype = type[j]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + inorm = 1.0/sqrt(rsq); + + dmi_spin_styles[idmi]->compute_dmi(i,j,rsq,fmi,spi,spj); + } + idmi++; + } + + if (strstr(pair_spin_keywords[ipair],"pair/spin/neel")) { + inum = neel_spin_styles[ineel]->list->inum; + ilist = neel_spin_styles[ineel]->list->ilist; + numneigh = neel_spin_styles[ineel]->list->numneigh; + firstneigh = neel_spin_styles[ineel]->list->firstneigh; + + i = ilist[ii]; + + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + itype = type[ii]; + jtype = type[j]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + inorm = 1.0/sqrt(rsq); + eij[0] = rij[0]*inorm; + eij[1] = rij[1]*inorm; + eij[2] = rij[2]*inorm; + + neel_spin_styles[ineel]->compute_neel(i,j,rsq,eij,fmi,spi,spj); + } + ineel++; + } + + if (strstr(pair_spin_keywords[ipair],"pair/spin/me")) { + inum = me_spin_styles[ime]->list->inum; + ilist = me_spin_styles[ime]->list->ilist; + numneigh = me_spin_styles[ime]->list->numneigh; + firstneigh = me_spin_styles[ime]->list->firstneigh; + + i = ilist[ii]; + + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + itype = type[ii]; + jtype = type[j]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + inorm = 1.0/sqrt(rsq); + eij[0] = rij[0]*inorm; + eij[1] = rij[1]*inorm; + eij[2] = rij[2]*inorm; + + me_spin_styles[ime]->compute_me(i,j,rsq,eij,fmi,spi,spj); + } + ime++; + } + + } + +} + +/* ---------------------------------------------------------------------- + called from Fix/NVE/Spin + initialize the # and the lists of Pair/Spin styles +------------------------------------------------------------------------- */ + +int PairSpin::init_pair() +{ + int nsub = 0; + + // getting the pair style + + pair_keyword = new char[strlen(force->pair_style) + 1]; + strcpy(pair_keyword,force->pair_style); + + + // searching for number of PairSpin styles + + int temp_npair = 0; + nspinstyle = 0; + pair = pair_spin_match("spin",0,nsub); + + // init lists of PairSpin styles + + exchange_spin_styles = new PairSpinExchange*[nspinstyle]; + dmi_spin_styles = new PairSpinDmi*[nspinstyle]; + neel_spin_styles = new PairSpinNeel*[nspinstyle]; + me_spin_styles = new PairSpinMe*[nspinstyle]; + + // init lists of PairSpin names + + pair_spin_keywords = new char*[nspinstyle]; + + nexchangespinstyle = 0; + ndmispinstyle = 0; + nneelspinstyle = 0; + nmespinstyle = 0; + + // loop to define lists of Pair/Spin styles + + int ispin = 0; + if (strstr(pair_keyword,"spin")) { + + // Pair/Spin/Exchange style + + if (strstr(pair_keyword,"pair/spin/exchange")) { + int n = strlen(pair_keyword) + 1; + pair_spin_keywords[ispin] = new char[n]; + strcpy(pair_spin_keywords[ispin],pair_keyword); + exchange_spin_styles[nexchangespinstyle] = (PairSpinExchange *) force->pair; + nexchangespinstyle++; + ispin++; + } + + // Pair/Spin/Dmi style + + if (strstr(pair_keyword,"pair/spin/dmi")) { + int n = strlen(pair_keyword) + 1; + pair_spin_keywords[ispin] = new char[n]; + strcpy(pair_spin_keywords[ispin],pair_keyword); + dmi_spin_styles[ndmispinstyle] = (PairSpinDmi *) force->pair; + ndmispinstyle++; + ispin++; + } + + // Pair/Spin/Neel style + + if (strstr(pair_keyword,"pair/spin/neel")) { + int n = strlen(pair_keyword) + 1; + pair_spin_keywords[ispin] = new char[n]; + strcpy(pair_spin_keywords[ispin],pair_keyword); + neel_spin_styles[nneelspinstyle] = (PairSpinNeel *) force->pair; + nneelspinstyle++; + ispin++; + } + + // list Pair/Spin/Me styles + + if (strstr(pair_keyword,"pair/spin/me")) { + int n = strlen(pair_keyword) + 1; + pair_spin_keywords[ispin] = new char[n]; + strcpy(pair_spin_keywords[ispin],pair_keyword); + me_spin_styles[nmespinstyle] = (PairSpinMe *) force->pair; + nmespinstyle++; + ispin++; + } + + } else if (strstr(pair_keyword,"hybrid/overlay")) { // if hybrid/overlay + PairHybrid *lockhybrid = (PairHybrid *) force->pair; + for (int i =0; i < lockhybrid->nstyles; i++) { + + // error checks + + if (strcmp(lockhybrid->keywords[i],"hybrid") == 0) + error->all(FLERR,"Pair style hybrid cannot have hybrid as an argument"); + if (strcmp(lockhybrid->keywords[i],"none") == 0) + error->all(FLERR,"Pair style hybrid cannot have none as an argument"); + + // list Pair/Spin/Exchange styles + + if (strstr(lockhybrid->keywords[i],"pair/spin/exchange")) { + int n = strlen(lockhybrid->keywords[i]) + 1; + pair_spin_keywords[ispin] = new char[n]; + strcpy(pair_spin_keywords[ispin],lockhybrid->keywords[i]); + exchange_spin_styles[nexchangespinstyle] = (PairSpinExchange *) lockhybrid->styles[i]; + nexchangespinstyle++; + ispin++; + } + + // list Pair/Spin/Dmi styles + + if (strstr(lockhybrid->keywords[i],"pair/spin/dmi")) { + int n = strlen(lockhybrid->keywords[i]) + 1; + pair_spin_keywords[ispin] = new char[n]; + strcpy(pair_spin_keywords[ispin],lockhybrid->keywords[i]); + dmi_spin_styles[ndmispinstyle] = (PairSpinDmi *) lockhybrid->styles[i]; + ndmispinstyle++; + ispin++; + } + + // list Pair/Spin/Neel styles + + if (strstr(lockhybrid->keywords[i],"pair/spin/neel")) { + int n = strlen(lockhybrid->keywords[i]) + 1; + pair_spin_keywords[ispin] = new char[n]; + strcpy(pair_spin_keywords[ispin],lockhybrid->keywords[i]); + neel_spin_styles[nneelspinstyle] = (PairSpinNeel *) lockhybrid->styles[i]; + nneelspinstyle++; + ispin++; + } + + // list Pair/Spin/Me styles + + if (strstr(lockhybrid->keywords[i],"pair/spin/me")) { + int n = strlen(lockhybrid->keywords[i]) + 1; + pair_spin_keywords[ispin] = new char[n]; + strcpy(pair_spin_keywords[ispin],lockhybrid->keywords[i]); + me_spin_styles[nmespinstyle] = (PairSpinMe *) lockhybrid->styles[i]; + nmespinstyle++; + ispin++; + } + + } + } else if (strstr(pair_keyword,"hybrid")) { // no hybrid style with PairSpin + error->all(FLERR,"Pair/Spin styles need hybrid/overlay Pair style"); + } else error->all(FLERR,"Wrong arguments in PairSpin style"); + + if (ispin != nspinstyle) + error->all(FLERR,"Wrong number of PairSpin styles"); + + if ((nexchangespinstyle + ndmispinstyle + nneelspinstyle + nmespinstyle) != nspinstyle) + error->all(FLERR,"Wrong number of PairSpin styles"); + + if (strstr(pair_keyword,"spin") && nspinstyle != 1) + error->all(FLERR,"Wrong number of PairSpin styles"); + + int mag_pair_flag = 0; + if (nspinstyle >= 1) mag_pair_flag = 1; + + + // get larger_cutoff + + larger_cutoff = larger_spin_cutoff(); + + if (mag_pair_flag == 1 && larger_cutoff == 0.0) + error->all(FLERR,"Wrong arguments for PairSpin styles"); + + return mag_pair_flag; +} + +/* ---------------------------------------------------------------------- + get the larger Pair/Spin style cutoff for the sectoring operation +------------------------------------------------------------------------- */ + +double PairSpin::larger_spin_cutoff() +{ + int iexchange, idmi, ineel, ime; + double local_cutoff = 0.0; + + iexchange = idmi = ineel = ime = 0; + + for (int ipair=0; ipair < nspinstyle; ipair++) { + + if (strstr(pair_spin_keywords[ipair],"pair/spin/exchange")) { + if (local_cutoff < exchange_spin_styles[iexchange]->cut_spin_exchange_global) + local_cutoff = exchange_spin_styles[iexchange]->cut_spin_exchange_global; + iexchange++; + } + + if (strstr(pair_spin_keywords[ipair],"pair/spin/dmi")) { + if (local_cutoff < dmi_spin_styles[idmi]->cut_spin_dmi_global) + local_cutoff = dmi_spin_styles[idmi]->cut_spin_dmi_global; + idmi++; + } + + if (strstr(pair_spin_keywords[ipair],"pair/spin/neel")) { + if (local_cutoff < neel_spin_styles[ineel]->cut_spin_neel_global) + local_cutoff = neel_spin_styles[ineel]->cut_spin_neel_global; + ineel++; + } + + if (strstr(pair_spin_keywords[ipair],"pair/spin/me")) { + if (local_cutoff < me_spin_styles[ime]->cut_spin_me_global) + local_cutoff = me_spin_styles[ime]->cut_spin_me_global; + ime++; + } + + } + + if ((iexchange + idmi + ineel + ime) != nspinstyle) + error->all(FLERR,"Wrong number of PairSpin styles"); + + return local_cutoff; +} + + +/* ---------------------------------------------------------------------- */ + +Pair *PairSpin::pair_spin_match(const char *word, int exact, int nsub) +{ + int iwhich,count; + + + if (exact && strcmp(pair_keyword,word) == 0) return pair; + else if (!exact && strstr(pair_keyword,word)) return pair; + + else if (strstr(pair_keyword,"hybrid/overlay")) { + PairHybrid *lockhybrid = (PairHybrid *) force->pair; + count = 0; + for (int i = 0; i < lockhybrid->nstyles; i++) + if ((exact && strcmp(lockhybrid->keywords[i],word) == 0) || + (!exact && strstr(lockhybrid->keywords[i],word))) { + iwhich = i; + count++; + nspinstyle = count; + if (nsub == count) return lockhybrid->styles[iwhich]; + } + if (count == 1) return lockhybrid->styles[iwhich]; + + } else if (strstr(pair_keyword,"hybrid")) { + PairHybrid *lockhybrid = (PairHybrid *) force->pair; + count = 0; + for (int i = 0; i < lockhybrid->nstyles; i++) + if ((exact && strcmp(lockhybrid->keywords[i],word) == 0) || + (!exact && strstr(lockhybrid->keywords[i],word))) { + iwhich = i; + count++; + nspinstyle = count; + if (nsub == count) return lockhybrid->styles[iwhich]; + } + if (count == 1) return lockhybrid->styles[iwhich]; + } + + return NULL; +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairSpin::allocate() +{ + allocated = 1; + char *pair_keyword = new char[strlen(force->pair_style) + 1]; + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpin::coeff(int narg, char **arg) +{ + const double hbar = force->hplanck/MY_2PI; + + if (!allocated) allocate(); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpin::init_style() +{ + if (!atom->sp_flag) + error->all(FLERR,"Pair spin requires atom/spin style"); + + // checking if nve/spin is a listed fix + + int ifix = 0; + while (ifix < modify->nfix) { + if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; + ifix++; + } + if (ifix == modify->nfix) + error->all(FLERR,"pair/spin style requires nve/spin"); + + // get the lattice_flag from nve/spin + + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { + lockfixnvespin = (FixNVESpin *) modify->fix[i]; + lattice_flag = lockfixnvespin->lattice_flag; + } + } +} diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h new file mode 100755 index 0000000000..8fe189801d --- /dev/null +++ b/src/SPIN/pair_spin.h @@ -0,0 +1,108 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + +#ifdef PAIR_CLASS + +PairStyle(pair/spin,PairSpin) + +#else + +#ifndef LMP_PAIR_SPIN_H +#define LMP_PAIR_SPIN_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairSpin : public Pair { +friend class FixNVESpin; + public: + PairSpin(class LAMMPS *); + virtual ~PairSpin(); + virtual void settings(int, char **); + virtual void coeff(int, char **); + virtual void init_style(); + virtual double init_one(int, int) {return 0.0;} + virtual void compute(int, int); + + + // functions called from fix/nve/spin + // used to evaluate force on spin i inside integration loops + + int init_pair(); // init call of PairSpin styles + double larger_cutoff; // larger Pair/Spin style cutoff + double larger_spin_cutoff(); // compute larger_cutoff + void compute_pair_single_spin(int, double *); // compute pairs for one atom + + class Pair *pair; // unused try class + int nspinstyle; // # of magnetic pairs + class Pair *pair_spin_match(const char *, int, int); // initializing nspinstyle + char *pair_keyword; // main pair style + char **pair_spin_keywords; // list of Pair/Spin style names + + // # and lists of Pair/Spin style classes + + int nexchangespinstyle; // # of exchange pairs + class PairSpinExchange **exchange_spin_styles; // list of Pair/Spin/Exchange2 classes + + int ndmispinstyle; // # of dmi pairs + class PairSpinDmi **dmi_spin_styles; // list of Pair/Spin/Dmi2 classes + + int nneelspinstyle; // # of dmi pairs + class PairSpinNeel **neel_spin_styles; // list of Pair/Spin/Dmi2 classes + + int nmespinstyle; // # of me pairs + class PairSpinMe **me_spin_styles; // list of Pair/Spin/Me2 classes + + protected: + int lattice_flag; // if 0 spins only, 1 if spin-lattice + double hbar; // Planck constant (eV.ps.rad-1) + class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin2 for setups + + virtual void allocate(); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Incorrect args in pair_spin command + +Self-explanatory. + +E: Spin simulations require metal unit style + +Self-explanatory. + +E: Incorrect args for pair coefficients + +Self-explanatory. Check the input script or data file. + +E: Pair spin requires atom attribute spin + +The atom style defined does not have these attributes. + +*/ diff --git a/src/SPIN/pair_spin_soc_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp similarity index 65% rename from src/SPIN/pair_spin_soc_dmi.cpp rename to src/SPIN/pair_spin_dmi.cpp index d59d00bdd2..5c1ab13065 100755 --- a/src/SPIN/pair_spin_soc_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -14,6 +14,11 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ #include @@ -24,13 +29,15 @@ #include "comm.h" #include "error.h" #include "force.h" +#include "fix.h" +#include "fix_nve_spin.h" #include "pair_hybrid.h" #include "neighbor.h" #include "neigh_list.h" #include "neigh_request.h" #include "math_const.h" #include "memory.h" -#include "pair_spin_soc_dmi.h" +#include "pair_spin_dmi.h" #include "update.h" using namespace LAMMPS_NS; @@ -38,50 +45,167 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpinSocDmi::PairSpinSocDmi(LAMMPS *lmp) : Pair(lmp) +PairSpinDmi::PairSpinDmi(LAMMPS *lmp) : PairSpin(lmp) { - hbar = force->hplanck/MY_2PI; - single_enable = 0; - soc_dmi_flag = 0; - no_virial_fdotr_compute = 1; } /* ---------------------------------------------------------------------- */ -PairSpinSocDmi::~PairSpinSocDmi() +PairSpinDmi::~PairSpinDmi() { if (allocated) { memory->destroy(setflag); - - memory->destroy(cut_soc_dmi); + memory->destroy(cut_spin_dmi); memory->destroy(DM); memory->destroy(v_dmx); memory->destroy(v_dmy); memory->destroy(v_dmz); - memory->destroy(cutsq); } } +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpinDmi::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair/spin/dmi command"); + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); + + cut_spin_dmi_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i+1; j <= atom->ntypes; j++) { + if (setflag[i][j]) { + cut_spin_dmi[i][j] = cut_spin_dmi_global; + } + } + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpinDmi::coeff(int narg, char **arg) +{ + const double hbar = force->hplanck/MY_2PI; + + if (!allocated) allocate(); + + if (strcmp(arg[2],"dmi") != 0) + error->all(FLERR,"Incorrect args in pair_style command"); + if (narg != 8) + error->all(FLERR,"Incorrect args in pair_style command"); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + const double rij = force->numeric(FLERR,arg[3]); + const double dm = (force->numeric(FLERR,arg[4]))/hbar; + double dmx = force->numeric(FLERR,arg[5]); + double dmy = force->numeric(FLERR,arg[6]); + double dmz = force->numeric(FLERR,arg[7]); + + double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz); + dmx *= inorm; + dmy *= inorm; + dmz *= inorm; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_dmi[i][j] = rij; + DM[i][j] = dm; + v_dmx[i][j] = dmx; + v_dmy[i][j] = dmy; + v_dmz[i][j] = dmz; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) + error->all(FLERR,"Incorrect args in pair_style command"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpinDmi::init_style() +{ + if (!atom->sp_flag) + error->all(FLERR,"Pair spin requires atom/spin style"); + + // need a full neighbor list + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + + // checking if nve/spin is a listed fix + + int ifix = 0; + while (ifix < modify->nfix) { + if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; + ifix++; + } + if (ifix == modify->nfix) + error->all(FLERR,"pair/spin style requires nve/spin"); + + // get the lattice_flag from nve/spin + + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { + lockfixnvespin = (FixNVESpin *) modify->fix[i]; + lattice_flag = lockfixnvespin->lattice_flag; + } + } + +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpinDmi::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_spin_dmi_global; +} + /* ---------------------------------------------------------------------- */ -void PairSpinSocDmi::compute(int eflag, int vflag) +void PairSpinDmi::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl, ecoul; double xi[3], rij[3]; double spi[3], spj[3]; double fi[3], fmi[3]; - double cut_soc_dmi_2; + double cut_spin_dmi_2; double rsq, rd, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - cut_soc_dmi_2 = cut_soc_global*cut_soc_global; + cut_spin_dmi_2 = cut_spin_dmi_global*cut_spin_dmi_global; double **x = atom->x; double **f = atom->f; @@ -139,13 +263,13 @@ void PairSpinSocDmi::compute(int eflag, int vflag) // compute magnetic and mechanical components of soc_dmi - if (soc_dmi_flag){ - cut_soc_dmi_2 = cut_soc_dmi[itype][jtype]*cut_soc_dmi[itype][jtype]; - if (rsq <= cut_soc_dmi_2){ - compute_soc_dmi(i,j,fmi,spi,spj); - compute_soc_dmi_mech(i,j,fi,spi,spj); - } - } + cut_spin_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; + if (rsq <= cut_spin_dmi_2){ + compute_dmi(i,j,rsq,fmi,spi,spj); + if (lattice_flag) { + compute_dmi_mech(i,j,fi,spi,spj); + } + } f[i][0] += fi[0]; f[i][1] += fi[1]; @@ -162,7 +286,7 @@ void PairSpinSocDmi::compute(int eflag, int vflag) } if (eflag) { - if (rsq <= cut_soc_dmi_2) { + if (rsq <= cut_spin_dmi_2) { evdwl -= spi[0]*fmi[0]; evdwl -= spi[1]*fmi[1]; evdwl -= spi[2]*fmi[2]; @@ -179,29 +303,37 @@ void PairSpinSocDmi::compute(int eflag, int vflag) } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + compute the dmi interaction between spin i and spin j +------------------------------------------------------------------------- */ -void PairSpinSocDmi::compute_soc_dmi(int i, int j, double fmi[3], double spi[3], double spj[3]) +void PairSpinDmi::compute_dmi(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; - double dmix,dmiy,dmiz; itype = type[i]; jtype = type[j]; - - dmix = DM[itype][jtype]*v_dmx[itype][jtype]; - dmiy = DM[itype][jtype]*v_dmy[itype][jtype]; - dmiz = DM[itype][jtype]*v_dmz[itype][jtype]; - fmi[0] += spj[1]*dmiz-spj[2]*dmiy; - fmi[1] += spj[2]*dmix-spj[0]*dmiz; - fmi[2] += spj[0]*dmiy-spj[1]*dmix; + double local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; + if (rsq <= local_cut2) { + double dmix,dmiy,dmiz; + + dmix = DM[itype][jtype]*v_dmx[itype][jtype]; + dmiy = DM[itype][jtype]*v_dmy[itype][jtype]; + dmiz = DM[itype][jtype]*v_dmz[itype][jtype]; + + fmi[0] += spj[1]*dmiz-spj[2]*dmiy; + fmi[1] += spj[2]*dmix-spj[0]*dmiz; + fmi[2] += spj[0]*dmiy-spj[1]*dmix; + } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + compute the mechanical force due to the dmi interaction between atom i and atom j +------------------------------------------------------------------------- */ -void PairSpinSocDmi::compute_soc_dmi_mech(int i, int j, double fi[3], double spi[3], double spj[3]) +void PairSpinDmi::compute_dmi_mech(int i, int j, double fi[3], double spi[3], double spj[3]) { fi[0] += 0.0; fi[1] += 0.0; @@ -213,7 +345,7 @@ void PairSpinSocDmi::compute_soc_dmi_mech(int i, int j, double fi[3], double spi allocate all arrays ------------------------------------------------------------------------- */ -void PairSpinSocDmi::allocate() +void PairSpinDmi::allocate() { allocated = 1; int n = atom->ntypes; @@ -223,7 +355,7 @@ void PairSpinSocDmi::allocate() for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cut_soc_dmi,n+1,n+1,"pair:cut_soc_dmi"); + memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi"); memory->create(DM,n+1,n+1,"pair:DM"); memory->create(v_dmx,n+1,n+1,"pair:DM_vector_x"); memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y"); @@ -233,115 +365,12 @@ void PairSpinSocDmi::allocate() } -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairSpinSocDmi::settings(int narg, char **arg) -{ - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect number of args in pair/spin/dmi command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); - - cut_soc_global = force->numeric(FLERR,arg[0]); - - // reset cutoffs that have been explicitly set - - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - if (setflag[i][j]) { - cut_soc_dmi[i][j] = cut_soc_global; - } - } - -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type spin pairs (only one for now) -------------------------------------------------------------------------- */ - -void PairSpinSocDmi::coeff(int narg, char **arg) -{ - const double hbar = force->hplanck/MY_2PI; - - if (!allocated) allocate(); - - if (strcmp(arg[2],"dmi")==0) { - if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - soc_dmi_flag = 1; - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double dm = (force->numeric(FLERR,arg[4]))/hbar; - double dmx = force->numeric(FLERR,arg[5]); - double dmy = force->numeric(FLERR,arg[6]); - double dmz = force->numeric(FLERR,arg[7]); - - double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz); - dmx *= inorm; - dmy *= inorm; - dmz *= inorm; - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_soc_dmi[i][j] = rij; - DM[i][j] = dm; - v_dmx[i][j] = dmx; - v_dmy[i][j] = dmy; - v_dmz[i][j] = dmz; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else error->all(FLERR,"Incorrect args in pair_style command"); - -} - - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpinSocDmi::init_style() -{ - if (!atom->sp_flag) - error->all(FLERR,"Pair spin requires atom/spin style"); - - neighbor->request(this,instance_me); - - // check this half/full request => to be verified - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairSpinSocDmi::init_one(int i, int j) -{ - - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - return cut_soc_global; -} /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairSpinSocDmi::write_restart(FILE *fp) +void PairSpinDmi::write_restart(FILE *fp) { write_restart_settings(fp); @@ -350,13 +379,11 @@ void PairSpinSocDmi::write_restart(FILE *fp) for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { - if (soc_dmi_flag) { - fwrite(&DM[i][j],sizeof(double),1,fp); - fwrite(&v_dmx[i][j],sizeof(double),1,fp); - fwrite(&v_dmy[i][j],sizeof(double),1,fp); - fwrite(&v_dmz[i][j],sizeof(double),1,fp); - fwrite(&cut_soc_dmi[i][j],sizeof(double),1,fp); - } + fwrite(&DM[i][j],sizeof(double),1,fp); + fwrite(&v_dmx[i][j],sizeof(double),1,fp); + fwrite(&v_dmy[i][j],sizeof(double),1,fp); + fwrite(&v_dmz[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_dmi[i][j],sizeof(double),1,fp); } } } @@ -365,7 +392,7 @@ void PairSpinSocDmi::write_restart(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairSpinSocDmi::read_restart(FILE *fp) +void PairSpinDmi::read_restart(FILE *fp) { read_restart_settings(fp); @@ -383,13 +410,13 @@ void PairSpinSocDmi::read_restart(FILE *fp) fread(&v_dmx[i][j],sizeof(double),1,fp); fread(&v_dmy[i][j],sizeof(double),1,fp); fread(&v_dmz[i][j],sizeof(double),1,fp); - fread(&cut_soc_dmi[i][j],sizeof(double),1,fp); + fread(&cut_spin_dmi[i][j],sizeof(double),1,fp); } MPI_Bcast(&DM[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_dmx[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_dmy[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_dmz[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_soc_dmi[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_dmi[i][j],1,MPI_DOUBLE,0,world); } } } @@ -400,9 +427,9 @@ void PairSpinSocDmi::read_restart(FILE *fp) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairSpinSocDmi::write_restart_settings(FILE *fp) +void PairSpinDmi::write_restart_settings(FILE *fp) { - fwrite(&cut_soc_global,sizeof(double),1,fp); + fwrite(&cut_spin_dmi_global,sizeof(double),1,fp); fwrite(&offset_flag,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); } @@ -411,14 +438,14 @@ void PairSpinSocDmi::write_restart_settings(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairSpinSocDmi::read_restart_settings(FILE *fp) +void PairSpinDmi::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_soc_global,sizeof(double),1,fp); + fread(&cut_spin_dmi_global,sizeof(double),1,fp); fread(&offset_flag,sizeof(int),1,fp); fread(&mix_flag,sizeof(int),1,fp); } - MPI_Bcast(&cut_soc_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_dmi_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/SPIN/pair_spin_soc_dmi.h b/src/SPIN/pair_spin_dmi.h similarity index 59% rename from src/SPIN/pair_spin_soc_dmi.h rename to src/SPIN/pair_spin_dmi.h index 4feef78739..ff6faa2a46 100755 --- a/src/SPIN/pair_spin_soc_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -11,48 +11,53 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + #ifdef PAIR_CLASS -PairStyle(pair/spin/soc/dmi,PairSpinSocDmi) +PairStyle(pair/spin/dmi,PairSpinDmi) #else -#ifndef LMP_PAIR_SPIN_SOC_DMI_H -#define LMP_PAIR_SPIN_SOC_DMI_H +#ifndef LMP_PAIR_SPIN_DMI_H +#define LMP_PAIR_SPIN_DMI_H -#include "pair.h" +#include "pair_spin.h" namespace LAMMPS_NS { -class PairSpinSocDmi : public Pair { +class PairSpinDmi : public PairSpin { public: - PairSpinSocDmi(class LAMMPS *); - virtual ~PairSpinSocDmi(); - virtual void compute(int, int); + PairSpinDmi(class LAMMPS *); + virtual ~PairSpinDmi(); void settings(int, char **); void coeff(int, char **); void init_style(); double init_one(int, int); + void compute(int, int); + void compute_dmi(int, int, double, double *, double *, double *); + void compute_dmi_mech(int, int, double *, double *, double *); + void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_soc_dmi(int, int, double fmi[3], double spi[3], double spj[3]); - void compute_soc_dmi_mech(int, int, double fi[3], double spi[3], double spj[3]); - - int soc_dmi_flag; // dmi flag - - double cut_soc_global; // short range pair cutoff - double **cut_soc_dmi; // cutoff distance dmi + double cut_spin_dmi_global; // short range pair cutoff protected: - int newton_pair_spin; - double hbar; - double **DM; // dmi coeff in eV double **v_dmx, **v_dmy, **v_dmz; // dmi direction + double **cut_spin_dmi; // cutoff distance dmi void allocate(); }; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index ca67956967..c899fba40a 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -14,6 +14,11 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ #include @@ -23,6 +28,8 @@ #include "atom.h" #include "comm.h" #include "error.h" +#include "fix.h" +#include "fix_nve_spin.h" #include "force.h" #include "pair_hybrid.h" #include "neighbor.h" @@ -38,14 +45,9 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : Pair(lmp) +PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : PairSpin(lmp) { - hbar = force->hplanck/MY_2PI; - single_enable = 0; - exch_flag = 0; - exch_mech_flag = 0; - no_virial_fdotr_compute = 1; } @@ -55,17 +57,134 @@ PairSpinExchange::~PairSpinExchange() { if (allocated) { memory->destroy(setflag); - memory->destroy(cut_spin_exchange); memory->destroy(J1_mag); memory->destroy(J1_mech); memory->destroy(J2); memory->destroy(J3); - - memory->destroy(cutsq); + memory->destroy(cutsq); // to be deleted } } +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpinExchange::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); + + cut_spin_exchange_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_spin_exchange[i][j] = cut_spin_exchange_global; + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpinExchange::coeff(int narg, char **arg) +{ + const double hbar = force->hplanck/MY_2PI; + + if (!allocated) allocate(); + + // check if args correct + + if (strcmp(arg[2],"exchange") != 0) + error->all(FLERR,"Incorrect args in pair_style command"); + if (narg != 7) + error->all(FLERR,"Incorrect args in pair_style command"); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + // get exchange arguments from input command + + const double rc = force->numeric(FLERR,arg[3]); + const double j1 = force->numeric(FLERR,arg[4]); + const double j2 = force->numeric(FLERR,arg[5]); + const double j3 = force->numeric(FLERR,arg[6]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_exchange[i][j] = rc; + J1_mag[i][j] = j1/hbar; + J1_mech[i][j] = j1; + J2[i][j] = j2; + J3[i][j] = j3; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) + error->all(FLERR,"Incorrect args in pair_style command"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpinExchange::init_style() +{ + if (!atom->sp_flag) + error->all(FLERR,"Pair spin requires atom/spin style"); + + // need a full neighbor list + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + + // checking if nve/spin is a listed fix + + int ifix = 0; + while (ifix < modify->nfix) { + if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; + ifix++; + } + if (ifix == modify->nfix) + error->all(FLERR,"pair/spin style requires nve/spin"); + + // get the lattice_flag from nve/spin + + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { + lockfixnvespin = (FixNVESpin *) modify->fix[i]; + lattice_flag = lockfixnvespin->lattice_flag; + } + } + +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpinExchange::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_spin_exchange_global; +} + /* ---------------------------------------------------------------------- */ void PairSpinExchange::compute(int eflag, int vflag) @@ -140,12 +259,12 @@ void PairSpinExchange::compute(int eflag, int vflag) // compute exchange interaction - if (exch_flag) { - cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; - if (rsq <= cut_ex_2) { - compute_exchange(i,j,rsq,fmi,spi,spj); + cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + if (rsq <= cut_ex_2) { + compute_exchange(i,j,rsq,fmi,spi,spj); + if (lattice_flag) { compute_exchange_mech(i,j,rsq,rij,fi,spi,spj); - } + } } f[i][0] += fi[0]; @@ -178,49 +297,63 @@ void PairSpinExchange::compute(int eflag, int vflag) } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + compute the magnetic exchange interaction between spin i and spin j +------------------------------------------------------------------------- */ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; - double Jex, ra; itype = type[i]; jtype = type[j]; - - ra = rsq/J3[itype][jtype]/J3[itype][jtype]; - Jex = 4.0*J1_mag[itype][jtype]*ra; - Jex *= (1.0-J2[itype][jtype]*ra); - Jex *= exp(-ra); - fmi[0] += Jex*spj[0]; - fmi[1] += Jex*spj[1]; - fmi[2] += Jex*spj[2]; - + double local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + + if (rsq <= local_cut2) { + double Jex, ra; + + ra = rsq/J3[itype][jtype]/J3[itype][jtype]; + Jex = 4.0*J1_mag[itype][jtype]*ra; + Jex *= (1.0-J2[itype][jtype]*ra); + Jex *= exp(-ra); + + fmi[0] += Jex*spj[0]; + fmi[1] += Jex*spj[1]; + fmi[2] += Jex*spj[2]; + } } -/* ---------------------------------------------------------------------- */ +/* ---------------------------------------------------------------------- + compute the mechanical force due to the exchange interaction between atom i and atom j +------------------------------------------------------------------------- */ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double rij[3], double fi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; - double Jex, Jex_mech, ra, rr, iJ3; itype = type[i]; jtype = type[j]; - Jex = J1_mech[itype][jtype]; - iJ3 = 1.0/(J3[itype][jtype]*J3[itype][jtype]); + + double local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; - ra = rsq*iJ3; - rr = sqrt(rsq)*iJ3; + if (rsq <= local_cut2) { + double Jex, Jex_mech, ra, rr, iJ3; + Jex = J1_mech[itype][jtype]; + iJ3 = 1.0/(J3[itype][jtype]*J3[itype][jtype]); - Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); - Jex_mech *= 8.0*Jex*rr*exp(-ra); - Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - - fi[0] -= Jex_mech*rij[0]; - fi[1] -= Jex_mech*rij[1]; - fi[2] -= Jex_mech*rij[2]; + ra = rsq*iJ3; + rr = sqrt(rsq)*iJ3; + + Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); + Jex_mech *= 8.0*Jex*rr*exp(-ra); + Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + + fi[0] -= Jex_mech*rij[0]; + fi[1] -= Jex_mech*rij[1]; + fi[2] -= Jex_mech*rij[2]; + + } } @@ -243,121 +376,10 @@ void PairSpinExchange::allocate() memory->create(J1_mech,n+1,n+1,"pair/spin/exchange:J1_mech"); memory->create(J2,n+1,n+1,"pair/spin/exchange:J2"); memory->create(J3,n+1,n+1,"pair/spin/exchange:J3"); - - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairSpinExchange::settings(int narg, char **arg) -{ - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); - - cut_spin_exchange_global = force->numeric(FLERR,arg[0]); - - // reset cutoffs that have been explicitly set - - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - if (setflag[i][j]) { - cut_spin_exchange[i][j] = cut_spin_exchange_global; - } - } - -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type spin pairs (only one for now) -------------------------------------------------------------------------- */ - -void PairSpinExchange::coeff(int narg, char **arg) -{ - const double hbar = force->hplanck/MY_2PI; - - if (!allocated) allocate(); - - // set exch_mech_flag to 1 if magneto-mech simulation - - if (strstr(force->pair_style,"pair/spin")) { - exch_mech_flag = 0; - } else if (strstr(force->pair_style,"hybrid/overlay")) { - exch_mech_flag = 1; - } else error->all(FLERR,"Incorrect args in pair_style command"); - - - if (strcmp(arg[2],"exchange")==0){ - if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); - exch_flag = 1; - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rc = force->numeric(FLERR,arg[3]); - const double j1 = force->numeric(FLERR,arg[4]); - const double j2 = force->numeric(FLERR,arg[5]); - const double j3 = force->numeric(FLERR,arg[6]); - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_exchange[i][j] = rc; - J1_mag[i][j] = j1/hbar; - if (exch_mech_flag) { - J1_mech[i][j] = j1; - } else { - J1_mech[i][j] = 0.0; - } - J2[i][j] = j2; - J3[i][j] = j3; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else error->all(FLERR,"Incorrect args in pair_style command"); - + memory->create(cutsq,n+1,n+1,"pair:cutsq"); } -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpinExchange::init_style() -{ - if (!atom->sp_flag) - error->all(FLERR,"Pair spin requires atom/spin style"); - - neighbor->request(this,instance_me); - - // check this half/full request => to be verified - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairSpinExchange::init_one(int i, int j) -{ - - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - return cut_spin_exchange_global; -} /* ---------------------------------------------------------------------- proc 0 writes to restart file @@ -372,17 +394,14 @@ void PairSpinExchange::write_restart(FILE *fp) for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { - if (exch_flag){ - fwrite(&J1_mag[i][j],sizeof(double),1,fp); - fwrite(&J1_mech[i][j],sizeof(double),1,fp); - fwrite(&J2[i][j],sizeof(double),1,fp); - fwrite(&J3[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); - } + fwrite(&J1_mag[i][j],sizeof(double),1,fp); + fwrite(&J1_mech[i][j],sizeof(double),1,fp); + fwrite(&J2[i][j],sizeof(double),1,fp); + fwrite(&J3[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_exchange[i][j],sizeof(double),1,fp); } } } - } /* ---------------------------------------------------------------------- @@ -446,3 +465,4 @@ void PairSpinExchange::read_restart_settings(FILE *fp) MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } + diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index c5e47922eb..ab22ef9255 100755 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -11,6 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + #ifdef PAIR_CLASS PairStyle(pair/spin/exchange,PairSpinExchange) @@ -20,37 +30,34 @@ PairStyle(pair/spin/exchange,PairSpinExchange) #ifndef LMP_PAIR_SPIN_EXCHANGE_H #define LMP_PAIR_SPIN_EXCHANGE_H -#include "pair.h" +#include "pair_spin.h" namespace LAMMPS_NS { -class PairSpinExchange : public Pair { +class PairSpinExchange : public PairSpin { public: PairSpinExchange(class LAMMPS *); virtual ~PairSpinExchange(); - virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); void init_style(); double init_one(int, int); + void compute(int, int); + void compute_exchange(int, int, double, double *, double *, double *); + void compute_exchange_mech(int, int, double, double *, double *, double *, double *); + void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - - void compute_exchange(int, int, double, double fmi[3], double spi[3], double spj[3]); - void compute_exchange_mech(int, int, double, double rij[3], double fi[3], double spi[3], double spj[3]); - - int exch_flag; // magnetic exchange flag - int exch_mech_flag; // mechanic exchange flags - double cut_spin_exchange_global; // global exchange cutoff - double **cut_spin_exchange; // cutoff distance per exchange + + double cut_spin_exchange_global; // global neel cutoff distance protected: - double hbar; - double **J1_mag, **J1_mech; // exchange coeffs Jij - double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang + double **J1_mag, **J1_mech; // exchange coeffs Jij + double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang + double **cut_spin_exchange; // cutoff distance exchange void allocate(); }; diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp index 61f0c98f29..e617470c8a 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_me.cpp @@ -14,6 +14,11 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ #include @@ -23,6 +28,8 @@ #include "atom.h" #include "comm.h" #include "error.h" +#include "fix.h" +#include "fix_nve_spin.h" #include "force.h" #include "pair_hybrid.h" #include "neighbor.h" @@ -38,17 +45,9 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpinMe::PairSpinMe(LAMMPS *lmp) : Pair(lmp) +PairSpinMe::PairSpinMe(LAMMPS *lmp) : PairSpin(lmp) { - hbar = force->hplanck/MY_2PI; - - //newton_pair_spin = 0; // no newton pair for now - // newton_pair = 0; - single_enable = 0; - me_flag = 0; - me_mech_flag = 0; - no_virial_fdotr_compute = 1; } @@ -58,18 +57,136 @@ PairSpinMe::~PairSpinMe() { if (allocated) { memory->destroy(setflag); - memory->destroy(cut_spin_me); memory->destroy(ME); memory->destroy(ME_mech); memory->destroy(v_mex); memory->destroy(v_mey); memory->destroy(v_mez); - - memory->destroy(cutsq); + memory->destroy(cutsq); // to be deteled } } +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpinMe::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); + + cut_spin_me_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i+1; j <= atom->ntypes; j++) + if (setflag[i][j]) { + cut_spin_me[i][j] = cut_spin_me_global; + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpinMe::coeff(int narg, char **arg) +{ + const double hbar = force->hplanck/MY_2PI; + + if (!allocated) allocate(); + + if (strcmp(arg[2],"me")==0) { + if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + const double rij = force->numeric(FLERR,arg[3]); + const double me = (force->numeric(FLERR,arg[4])); + double mex = force->numeric(FLERR,arg[5]); + double mey = force->numeric(FLERR,arg[6]); + double mez = force->numeric(FLERR,arg[7]); + + double inorm = 1.0/(mex*mex+mey*mey+mez*mez); + mex *= inorm; + mey *= inorm; + mez *= inorm; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_me[i][j] = rij; + ME[i][j] = me/hbar; + ME_mech[i][j] = me; + v_mex[i][j] = mex; + v_mey[i][j] = mey; + v_mez[i][j] = mez; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } else error->all(FLERR,"Incorrect args in pair_style command"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpinMe::init_style() +{ + if (!atom->sp_flag) + error->all(FLERR,"Pair spin requires atom/spin style"); + + // need a full neighbor list + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + + // checking if nve/spin is a listed fix + + int ifix = 0; + while (ifix < modify->nfix) { + if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; + ifix++; + } + if (ifix == modify->nfix) + error->all(FLERR,"pair/spin style requires nve/spin"); + + // get the lattice_flag from nve/spin + + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { + lockfixnvespin = (FixNVESpin *) modify->fix[i]; + lattice_flag = lockfixnvespin->lattice_flag; + } + } + +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpinMe::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_spin_me_global; +} + /* ---------------------------------------------------------------------- */ void PairSpinMe::compute(int eflag, int vflag) @@ -146,12 +263,12 @@ void PairSpinMe::compute(int eflag, int vflag) itype = type[i]; jtype = type[j]; - // me interaction + // compute me interaction - if (me_flag){ - cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; - if (rsq <= cut_me_2){ - compute_me(i,j,rij,fmi,spi,spj); + cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; + if (rsq <= cut_me_2){ + compute_me(i,j,rsq,rij,fmi,spi,spj); + if (lattice_flag) { compute_me_mech(i,j,fi,spi,spj); } } @@ -188,41 +305,45 @@ void PairSpinMe::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -void PairSpinMe::compute_me(int i, int j, double eij[3], double fmi[3], double spi[3], double spj[3]) +void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; itype = type[i]; jtype = type[j]; - double meix,meiy,meiz; - double rx, ry, rz; - double vx, vy, vz; - - rx = eij[0]; - ry = eij[1]; - rz = eij[2]; - - vx = v_mex[itype][jtype]; - vy = v_mey[itype][jtype]; - vz = v_mez[itype][jtype]; - meix = vy*rz - vz*ry; - meiy = vz*rx - vx*rz; - meiz = vx*ry - vy*rx; - - meix *= ME[itype][jtype]; - meiy *= ME[itype][jtype]; - meiz *= ME[itype][jtype]; - - fmi[0] += spj[1]*meiz - spj[2]*meiy; - fmi[1] += spj[2]*meix - spj[0]*meiz; - fmi[2] += spj[0]*meiy - spj[1]*meix; - + double local_cut2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; + + if (rsq <= local_cut2) { + double meix,meiy,meiz; + double rx, ry, rz; + double vx, vy, vz; + + rx = eij[0]; + ry = eij[1]; + rz = eij[2]; + + vx = v_mex[itype][jtype]; + vy = v_mey[itype][jtype]; + vz = v_mez[itype][jtype]; + + meix = vy*rz - vz*ry; + meiy = vz*rx - vx*rz; + meiz = vx*ry - vy*rx; + + meix *= ME[itype][jtype]; + meiy *= ME[itype][jtype]; + meiz *= ME[itype][jtype]; + + fmi[0] += spj[1]*meiz - spj[2]*meiy; + fmi[1] += spj[2]*meix - spj[0]*meiz; + fmi[2] += spj[0]*meiy - spj[1]*meix; + } } /* ---------------------------------------------------------------------- */ -void PairSpinMe::compute_me_mech(int i, int j, double fi[3], double spi[3], double spj[3]) +void PairSpinMe::compute_me_mech(int i, int j, double fi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -270,113 +391,7 @@ void PairSpinMe::allocate() memory->create(v_mex,n+1,n+1,"pair/spin/me:ME_vector_x"); memory->create(v_mey,n+1,n+1,"pair/spin/me:ME_vector_y"); memory->create(v_mez,n+1,n+1,"pair/spin/me:ME_vector_z"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairSpinMe::settings(int narg, char **arg) -{ - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); - - cut_spin_me_global = force->numeric(FLERR,arg[0]); - - // reset cutoffs that have been explicitly set - - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - if (setflag[i][j]) { - cut_spin_me[i][j] = cut_spin_me_global; - } - } - -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type spin pairs (only one for now) -------------------------------------------------------------------------- */ - -void PairSpinMe::coeff(int narg, char **arg) -{ - const double hbar = force->hplanck/MY_2PI; - - if (!allocated) allocate(); - - if (strcmp(arg[2],"me")==0) { - if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - me_flag = 1; - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double me = (force->numeric(FLERR,arg[4])); - double mex = force->numeric(FLERR,arg[5]); - double mey = force->numeric(FLERR,arg[6]); - double mez = force->numeric(FLERR,arg[7]); - - double inorm = 1.0/(mex*mex+mey*mey+mez*mez); - mex *= inorm; - mey *= inorm; - mez *= inorm; - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_me[i][j] = rij; - ME[i][j] = me/hbar; - ME_mech[i][j] = me; - v_mex[i][j] = mex; - v_mey[i][j] = mey; - v_mez[i][j] = mez; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else error->all(FLERR,"Incorrect args in pair_style command"); - -} - - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpinMe::init_style() -{ - if (!atom->sp_flag) - error->all(FLERR,"Pair spin requires atom/spin style"); - - neighbor->request(this,instance_me); - - // check this half/full request => to be corrected/reviewed - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairSpinMe::init_one(int i, int j) -{ - - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - return cut_spin_me_global; } /* ---------------------------------------------------------------------- @@ -392,13 +407,11 @@ void PairSpinMe::write_restart(FILE *fp) for (j = i; j <= atom->ntypes; j++) { fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { - if (me_flag) { - fwrite(&ME[i][j],sizeof(double),1,fp); - fwrite(&v_mex[i][j],sizeof(double),1,fp); - fwrite(&v_mey[i][j],sizeof(double),1,fp); - fwrite(&v_mez[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_me[i][j],sizeof(double),1,fp); - } + fwrite(&ME[i][j],sizeof(double),1,fp); + fwrite(&v_mex[i][j],sizeof(double),1,fp); + fwrite(&v_mey[i][j],sizeof(double),1,fp); + fwrite(&v_mez[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_me[i][j],sizeof(double),1,fp); } } } @@ -437,7 +450,6 @@ void PairSpinMe::read_restart(FILE *fp) } } - /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h index 9f176242c9..05e6719710 100755 --- a/src/SPIN/pair_spin_me.h +++ b/src/SPIN/pair_spin_me.h @@ -11,6 +11,16 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + #ifdef PAIR_CLASS PairStyle(pair/spin/me,PairSpinMe) @@ -20,40 +30,34 @@ PairStyle(pair/spin/me,PairSpinMe) #ifndef LMP_PAIR_SPIN_ME_H #define LMP_PAIR_SPIN_ME_H -#include "pair.h" +#include "pair_spin.h" namespace LAMMPS_NS { -class PairSpinMe : public Pair { +class PairSpinMe : public PairSpin { public: PairSpinMe(class LAMMPS *); virtual ~PairSpinMe(); - virtual void compute(int, int); void settings(int, char **); void coeff(int, char **); void init_style(); double init_one(int, int); + void compute(int, int); + void compute_me(int, int, double, double *, double *, double *, double *); + void compute_me_mech(int, int, double *, double *, double *); + void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - void compute_me(int, int, double [3], double [3], double [3], double [3]); - void compute_me_mech(int, int, double [3], double [3], double [3]); - - int me_flag; // me flag - int me_mech_flag; // mech calculation flag - double cut_spin_me_global; // global me cutoff - double **cut_spin_me; // me cutoff distance protected: - int newton_pair_spin; - double hbar; - double **ME, **ME_mech; // me coeff in eV double **v_mex, **v_mey, **v_mez; // me direction + double **cut_spin_me; // me cutoff distance void allocate(); }; diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp new file mode 100755 index 0000000000..205ee736ed --- /dev/null +++ b/src/SPIN/pair_spin_neel.cpp @@ -0,0 +1,643 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + +#include +#include +#include + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "fix.h" +#include "fix_nve_spin.h" +#include "force.h" +#include "pair_hybrid.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "math_const.h" +#include "memory.h" +#include "pair_spin_neel.h" +#include "update.h" + +using namespace LAMMPS_NS; +using namespace MathConst; + +/* ---------------------------------------------------------------------- */ + +PairSpinNeel::PairSpinNeel(LAMMPS *lmp) : PairSpin(lmp) +{ + single_enable = 0; + no_virial_fdotr_compute = 1; +} + +/* ---------------------------------------------------------------------- */ + +PairSpinNeel::~PairSpinNeel() +{ + if (allocated) { + memory->destroy(setflag); + memory->destroy(cut_spin_neel); + memory->destroy(g1); + memory->destroy(g1_mech); + memory->destroy(g2); + memory->destroy(g3); + memory->destroy(q1); + memory->destroy(q1_mech); + memory->destroy(q2); + memory->destroy(q3); + memory->destroy(cutsq); // to be deleted + } +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSpinNeel::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) + error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); + + if (strcmp(update->unit_style,"metal") != 0) + error->all(FLERR,"Spin simulations require metal unit style"); + + cut_spin_neel_global = force->numeric(FLERR,arg[0]); + + // reset cutoffs that have been explicitly set + + if (allocated) { + int i,j; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i+1; j <= atom->ntypes; j++) { + if (setflag[i][j]) { + cut_spin_neel[i][j] = cut_spin_neel_global; + } + } + } + } + +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type spin pairs (only one for now) +------------------------------------------------------------------------- */ + +void PairSpinNeel::coeff(int narg, char **arg) +{ + const double hbar = force->hplanck/MY_2PI; + + if (!allocated) allocate(); + + // check if args correct + + if (strcmp(arg[2],"neel") != 0) + error->all(FLERR,"Incorrect args in pair_style command"); + if (narg != 10) + error->all(FLERR,"Incorrect args in pair_style command"); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + const double rij = force->numeric(FLERR,arg[3]); + const double k1 = force->numeric(FLERR,arg[4]); + const double k2 = force->numeric(FLERR,arg[5]); + const double k3 = force->numeric(FLERR,arg[6]); + const double l1 = force->numeric(FLERR,arg[7]); + const double l2 = force->numeric(FLERR,arg[8]); + const double l3 = force->numeric(FLERR,arg[9]); + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_neel[i][j] = rij; + g1[i][j] = k1/hbar; + q1[i][j] = l1/hbar; + g1_mech[i][j] = k1; + q1_mech[i][j] = l1; + g2[i][j] = k2; + g3[i][j] = k3; + q2[i][j] = l2; + q3[i][j] = l3; + setflag[i][j] = 1; + count++; + } + } + if (count == 0) + error->all(FLERR,"Incorrect args in pair_style command"); + +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairSpinNeel::init_style() +{ + if (!atom->sp_flag) + error->all(FLERR,"Pair spin requires atom/spin style"); + + // need a full neighbor list + + int irequest = neighbor->request(this,instance_me); + neighbor->requests[irequest]->half = 0; + neighbor->requests[irequest]->full = 1; + + // checking if nve/spin is a listed fix + + int ifix = 0; + while (ifix < modify->nfix) { + if (strcmp(modify->fix[ifix]->style,"nve/spin") == 0) break; + ifix++; + } + if (ifix == modify->nfix) + error->all(FLERR,"pair/spin style requires nve/spin"); + + // get the lattice_flag from nve/spin + + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { + lockfixnvespin = (FixNVESpin *) modify->fix[i]; + lattice_flag = lockfixnvespin->lattice_flag; + } + } + +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairSpinNeel::init_one(int i, int j) +{ + + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); + + return cut_spin_neel_global; +} + +/* ---------------------------------------------------------------------- */ + +void PairSpinNeel::compute(int eflag, int vflag) +{ + int i,j,ii,jj,inum,jnum,itype,jtype; + double evdwl,ecoul; + double xi[3], rij[3], eij[3]; + double spi[3], spj[3]; + double fi[3], fmi[3]; + double cut_spin_neel_2, cut_spin_neel_global2; + double rsq, rd, inorm; + int *ilist,*jlist,*numneigh,**firstneigh; + + evdwl = ecoul = 0.0; + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = 0; + cut_spin_neel_global2 = cut_spin_neel_global*cut_spin_neel_global; + + double **x = atom->x; + double **f = atom->f; + double **fm = atom->fm; + double **sp = atom->sp; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // pair spin computations + // loop over atoms and their neighbors + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + // loop on neighbors + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + evdwl = 0.0; + + fi[0] = fi[1] = fi[2] = 0.0; + fmi[0] = fmi[1] = fmi[2] = 0.0; + rij[0] = rij[1] = rij[2] = 0.0; + + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + inorm = 1.0/sqrt(rsq); + eij[0] = rij[0]*inorm; + eij[1] = rij[1]*inorm; + eij[2] = rij[2]*inorm; + + itype = type[i]; + jtype = type[j]; + + // compute magnetic and mechanical components of soc_neel + + cut_spin_neel_2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; + if (rsq <= cut_spin_neel_2) { + compute_neel(i,j,rsq,eij,fmi,spi,spj); + if (lattice_flag) { + compute_neel_mech(i,j,rsq,eij,fi,spi,spj); + } + } + + f[i][0] += fi[0]; + f[i][1] += fi[1]; + f[i][2] += fi[2]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; + fm[i][2] += fmi[2]; + + // check newton pair => see if needs correction + if (newton_pair || j < nlocal) { + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; + } + + if (eflag) { + if (rsq <= cut_spin_neel_2) { + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= hbar; + } else evdwl = 0.0; + } + + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + } + } + + if (vflag_fdotr) virial_fdotr_compute(); + +} + +/* ---------------------------------------------------------------------- */ + +void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) +{ + int *type = atom->type; + int itype, jtype; + itype = type[i]; + jtype = type[j]; + + double local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; + + if (rsq <= local_cut2) { + double gij, q1ij, q2ij, ra; + double pdx, pdy, pdz; + double pq1x, pq1y, pq1z; + double pq2x, pq2y, pq2z; + + // pseudo-dipolar component + ra = rsq/g3[itype][jtype]/g3[itype][jtype]; + gij = 4.0*g1[itype][jtype]*ra; + gij *= (1.0-g2[itype][jtype]*ra); + gij *= exp(-ra); + + double scalar_eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2]; + double scalar_eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2]; + double scalar_si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; + + double gij_eij_sj = gij*scalar_eij_sj; + double gij_3 = gij/3.0; + pdx = gij_eij_sj*eij[0] - gij_3*spj[0]; + pdy = gij_eij_sj*eij[1] - gij_3*spj[1]; + pdz = gij_eij_sj*eij[2] - gij_3*spj[2]; + + // pseudo-quadrupolar component + ra = rsq/q3[itype][jtype]/q3[itype][jtype]; + q1ij = 4.0*q1[itype][jtype]*ra; + q1ij *= (1.0-q2[itype][jtype]*ra); + q1ij *= exp(-ra); + q2ij = (-2.0*q1ij/9.0); + + double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; + pq1x = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[0]/3.0; + pq1y = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[1]/3.0; + pq1z = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[2]/3.0; + + double pqt1 = (scalar_eij_sj*scalar_eij_sj-scalar_si_sj/3.0); + pq1x += pqt1*(2.0*scalar_eij_si*eij[0] - spj[0]/3.0); + pq1y += pqt1*(2.0*scalar_eij_si*eij[1] - spj[1]/3.0); + pq1z += pqt1*(2.0*scalar_eij_si*eij[2] - spj[2]/3.0); + + pq1x *= q1ij; + pq1y *= q1ij; + pq1z *= q1ij; + + double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; + pq2x = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[0] + scalar_eij_sj_3*eij[0]; + pq2y = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[1] + scalar_eij_sj_3*eij[1]; + pq2z = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[2] + scalar_eij_sj_3*eij[2]; + + pq2x *= q2ij; + pq2y *= q2ij; + pq2z *= q2ij; + + // summing three contributions + fmi[0] += (pdx + pq1x + pq2x); + fmi[1] += (pdy + pq1y + pq2y); + fmi[2] += (pdz + pq1z + pq2z); + + } + +} + +/* ---------------------------------------------------------------------- */ + +void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], double fi[3], double spi[3], double spj[3]) +{ + int *type = atom->type; + int itype, jtype; + itype = type[i]; + jtype = type[j]; + + double local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; + + if (rsq <= local_cut2) { + double g_mech, gij, dgij; + double q_mech, q1ij, dq1ij; + double q2ij, dq2ij; + double pdx, pdy, pdz; + double pq1x, pq1y, pq1z; + double pq2x, pq2y, pq2z; + double ra, rr, drij, ig3, iq3; + + drij = sqrt(rsq); + + double scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]; + double scalar_eij_si = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2]; + double scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; + + // pseudo-dipolar component + g_mech = g1_mech[itype][jtype]; + ig3 = 1.0/(g3[itype][jtype]*g3[itype][jtype]); + + ra = rsq*ig3; + rr = drij*ig3; + + gij = 4.0*g_mech*ra; + gij *= (1.0-g2[itype][jtype]*ra); + gij *= exp(-ra); + + dgij = 1.0-ra-g2[itype][jtype]*ra*(2.0-ra); + dgij *= 8.0*g_mech*rr*exp(-ra); + + double pdt1 = (dgij-2.0*gij/drij)*scalar_eij_si*scalar_eij_sj; + pdt1 -= scalar_si_sj*dgij/3.0; + double pdt2 = scalar_eij_sj*gij/drij; + double pdt3 = scalar_eij_si*gij/drij; + pdx = -(pdt1*eij[0] + pdt2*spi[0] + pdt3*spj[0]); + pdy = -(pdt1*eij[1] + pdt2*spi[1] + pdt3*spj[1]); + pdz = -(pdt1*eij[2] + pdt2*spi[2] + pdt3*spj[2]); + + // pseudo-quadrupolar component + q_mech = q1_mech[itype][jtype]; + iq3 = 1.0/(q3[itype][jtype]*q3[itype][jtype]); + + ra = rsq*iq3; + rr = drij*iq3; + + q1ij = 4.0*q_mech*ra; + q1ij *= (1.0-q2[itype][jtype]*ra); + q1ij *= exp(-ra); + q2ij = -2.0*q1ij/9.0; + + dq1ij = 1.0-ra-q2[itype][jtype]*ra*(2.0-ra); + dq1ij *= 8.0*q_mech*rr*exp(-ra); + dq2ij = -2.0*dq1ij/9.0; + + double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; + double scalar_eij_sj_2 = scalar_eij_sj*scalar_eij_sj; + double pqt1 = scalar_eij_si_2 - scalar_si_sj/3.0; + double pqt2 = scalar_eij_sj_2 - scalar_si_sj/3.0; + pq1x = dq1ij * pqt1 * pqt2 * eij[0]; + pq1y = dq1ij * pqt1 * pqt2 * eij[1]; + pq1z = dq1ij * pqt1 * pqt2 * eij[2]; + + double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; + double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; + double scalar_si_sj_2 = scalar_si_sj*scalar_si_sj; + /* double pqt3 = 2.0*scalar_eij_si*scalar_eij_sj_3/drij; + double pqt4 = 2.0*scalar_eij_sj*scalar_eij_si_3/drij; + double pqt5 = -2.0*scalar_si_sj*scalar_eij_si/(3.0*drij); + double pqt6 = -2.0*scalar_si_sj*scalar_eij_sj/(3.0*drij); + // pq1x += q1ij*(spi[0]*(pqt3+pqt6) + spj[0]*(pqt4+)); + pq1x += q1ij*(pqt3*spi[0]+pqt4*spj[0]+pqt5*spi[0]+pqt6*spi[0]); + pq1y += q1ij*(pqt3*spi[1]+pqt4*spj[1]+pqt5*spi[1]+pqt6*spj[1]); + pq1z += q1ij*(pqt3*spi[2]+pqt4*spj[2]+pqt5*spi[2]+pqt6*spj[2]); + */ + double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij; + double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij; + pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]); + pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]); + pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]); + double pqt7 = 4.0*scalar_eij_si_2*scalar_eij_sj_2/drij; + double pqt8 = 2.0*scalar_si_sj_2*scalar_eij_sj/(3.0*drij); + double pqt9 = 2.0*scalar_si_sj_2*scalar_eij_si/(3.0*drij); + pq1x -= q1ij*(pqt7 + pqt8 + pqt9)*eij[0]; + pq1y -= q1ij*(pqt7 + pqt8 + pqt9)*eij[1]; + pq1z -= q1ij*(pqt7 + pqt8 + pqt9)*eij[2]; + + /* + double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij; + double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij; + pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]); + pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]); + pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]); + */ + + //double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; + //double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; + double pqt10 = scalar_eij_sj*scalar_eij_si_3; + double pqt11 = scalar_eij_si*scalar_eij_sj_3; + pq2x = dq2ij*(pqt10 + pqt11)*eij[0]; + pq2y = dq2ij*(pqt10 + pqt11)*eij[1]; + pq2z = dq2ij*(pqt10 + pqt11)*eij[2]; + + double pqt12 = scalar_eij_si_3/drij; + double pqt13 = scalar_eij_sj_3/drij; + double pqt14 = 3.0*scalar_eij_sj*scalar_eij_si_2/drij; + double pqt15 = 3.0*scalar_eij_si*scalar_eij_sj_2/drij; + pq2x += q2ij*((pqt12+pqt15)*spj[0]+(pqt13+pqt14)*spi[0]); + pq2y += q2ij*((pqt12+pqt15)*spj[1]+(pqt13+pqt14)*spi[1]); + pq2z += q2ij*((pqt12+pqt15)*spj[2]+(pqt13+pqt14)*spi[2]); + double pqt16 = 4.0*scalar_eij_sj*scalar_eij_si_3/drij; + double pqt17 = 4.0*scalar_eij_si*scalar_eij_sj_3/drij; + pq2x -= q2ij*(pqt16 + pqt17)*eij[0]; + pq2y -= q2ij*(pqt16 + pqt17)*eij[1]; + pq2z -= q2ij*(pqt16 + pqt17)*eij[2]; + + fi[0] = pdx + pq1x + pq2x; + fi[2] = pdy + pq1y + pq2y; + fi[3] = pdz + pq1z + pq2z; + + } + +} + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairSpinNeel::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; + + memory->create(cut_spin_neel,n+1,n+1,"pair/spin/soc/neel:cut_spin_neel"); + + memory->create(g1,n+1,n+1,"pair/spin/soc/neel:g1"); + memory->create(g1_mech,n+1,n+1,"pair/spin/soc/neel:g1_mech"); + memory->create(g2,n+1,n+1,"pair/spin/soc/neel:g2"); + memory->create(g3,n+1,n+1,"pair/spin/soc/neel:g3"); + + memory->create(q1,n+1,n+1,"pair/spin/soc/neel:q1"); + memory->create(q1_mech,n+1,n+1,"pair/spin/soc/neel:q1_mech"); + memory->create(q2,n+1,n+1,"pair/spin/soc/neel:q2"); + memory->create(q3,n+1,n+1,"pair/spin/soc/neel:q3"); + + memory->create(cutsq,n+1,n+1,"pair/spin/soc/neel:cutsq"); + +} + + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinNeel::write_restart(FILE *fp) +{ + write_restart_settings(fp); + + int i,j; + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) { + fwrite(&setflag[i][j],sizeof(int),1,fp); + if (setflag[i][j]) { + fwrite(&g1[i][j],sizeof(double),1,fp); + fwrite(&g1_mech[i][j],sizeof(double),1,fp); + fwrite(&g2[i][j],sizeof(double),1,fp); + fwrite(&g3[i][j],sizeof(double),1,fp); + fwrite(&q1[i][j],sizeof(double),1,fp); + fwrite(&q1_mech[i][j],sizeof(double),1,fp); + fwrite(&q2[i][j],sizeof(double),1,fp); + fwrite(&q3[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_neel[i][j],sizeof(double),1,fp); + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinNeel::read_restart(FILE *fp) +{ + read_restart_settings(fp); + + allocate(); + + int i,j; + int me = comm->me; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); + MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); + if (setflag[i][j]) { + if (me == 0) { + fread(&g1[i][j],sizeof(double),1,fp); + fread(&g1_mech[i][j],sizeof(double),1,fp); + fread(&g2[i][j],sizeof(double),1,fp); + fread(&g2[i][j],sizeof(double),1,fp); + fread(&q1[i][j],sizeof(double),1,fp); + fread(&q1_mech[i][j],sizeof(double),1,fp); + fread(&q2[i][j],sizeof(double),1,fp); + fread(&q2[i][j],sizeof(double),1,fp); + fread(&cut_spin_neel[i][j],sizeof(double),1,fp); + } + MPI_Bcast(&g1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&g1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&g2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&g3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&q1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&q1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&q2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&q3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_neel[i][j],1,MPI_DOUBLE,0,world); + } + } + } +} + +/* ---------------------------------------------------------------------- + proc 0 writes to restart file +------------------------------------------------------------------------- */ + +void PairSpinNeel::write_restart_settings(FILE *fp) +{ + fwrite(&cut_spin_neel_global,sizeof(double),1,fp); + fwrite(&offset_flag,sizeof(int),1,fp); + fwrite(&mix_flag,sizeof(int),1,fp); +} + +/* ---------------------------------------------------------------------- + proc 0 reads from restart file, bcasts +------------------------------------------------------------------------- */ + +void PairSpinNeel::read_restart_settings(FILE *fp) +{ + if (comm->me == 0) { + fread(&cut_spin_neel_global,sizeof(double),1,fp); + fread(&offset_flag,sizeof(int),1,fp); + fread(&mix_flag,sizeof(int),1,fp); + } + MPI_Bcast(&cut_spin_neel_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&offset_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); +} diff --git a/src/SPIN/pair_spin_soc_neel.h b/src/SPIN/pair_spin_neel.h similarity index 61% rename from src/SPIN/pair_spin_soc_neel.h rename to src/SPIN/pair_spin_neel.h index 8e4d40c765..970844a2a7 100755 --- a/src/SPIN/pair_spin_soc_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -11,53 +11,57 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +/* ------------------------------------------------------------------------ + Contributing authors: Julien Tranchida (SNL) + Aidan Thompson (SNL) + + Please cite the related publication: + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics + and molecular dynamics. arXiv preprint arXiv:1801.10233. +------------------------------------------------------------------------- */ + #ifdef PAIR_CLASS -PairStyle(pair/spin/soc/neel,PairSpinSocNeel) +PairStyle(pair/spin/neel,PairSpinNeel) #else -#ifndef LMP_PAIR_SPIN_SOC_NEEL_H -#define LMP_PAIR_SPIN_SOC_NEEL_H +#ifndef LMP_PAIR_SPIN_NEEL_H +#define LMP_PAIR_SPIN_NEEL_H -#include "pair.h" +#include "pair_spin.h" namespace LAMMPS_NS { -class PairSpinSocNeel : public Pair { +class PairSpinNeel : public PairSpin { public: - PairSpinSocNeel(class LAMMPS *); - virtual ~PairSpinSocNeel(); - virtual void compute(int, int); + PairSpinNeel(class LAMMPS *); + virtual ~PairSpinNeel(); void settings(int, char **); void coeff(int, char **); void init_style(); double init_one(int, int); + void compute(int, int); + void compute_neel(int, int, double, double *, double *, double *, double *); + void compute_neel_mech(int, int, double, double *, double *, double *, double *); + void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - - void compute_soc_neel(int, int, double, double [3], double [3], double [3], double [3]); - void compute_soc_mech_neel(int, int, double, double [3], double [3], double [3], double [3]); - - int soc_neel_flag; // soc neel flag - int soc_mech_flag; // mech calculation flag - double cut_soc_global; - double **cut_soc_neel; // cutoff distance exchange + double cut_spin_neel_global; // global neel cutoff distance protected: - double hbar; - // pseudo-dipolar coeff. double **g1, **g1_mech; // exchange coeffs gij double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang - // pseudo-quadrupolar coeff. double **q1, **q1_mech; // exchange coeffs qij double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang + double **cut_spin_neel; // cutoff distance exchange void allocate(); }; diff --git a/src/SPIN/pair_spin_soc_neel.cpp b/src/SPIN/pair_spin_soc_neel.cpp deleted file mode 100755 index f40b0127fd..0000000000 --- a/src/SPIN/pair_spin_soc_neel.cpp +++ /dev/null @@ -1,623 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) -------------------------------------------------------------------------- */ - -#include -#include -#include - -#include "atom.h" -#include "comm.h" -#include "error.h" -#include "force.h" -#include "pair_hybrid.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "math_const.h" -#include "memory.h" -#include "pair_spin_soc_neel.h" -#include "update.h" - -using namespace LAMMPS_NS; -using namespace MathConst; - -/* ---------------------------------------------------------------------- */ - -PairSpinSocNeel::PairSpinSocNeel(LAMMPS *lmp) : Pair(lmp) -{ - hbar = force->hplanck/MY_2PI; - - single_enable = 0; - soc_neel_flag = 0; - soc_mech_flag = 0; - - no_virial_fdotr_compute = 1; -} - -/* ---------------------------------------------------------------------- */ - -PairSpinSocNeel::~PairSpinSocNeel() -{ - if (allocated) { - memory->destroy(setflag); - - memory->destroy(cut_soc_neel); - - memory->destroy(g1); - memory->destroy(g1_mech); - memory->destroy(g2); - memory->destroy(g3); - - memory->destroy(q1); - memory->destroy(q1_mech); - memory->destroy(q2); - memory->destroy(q3); - - memory->destroy(cutsq); - } -} - -/* ---------------------------------------------------------------------- */ - -void PairSpinSocNeel::compute(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itype,jtype; - double evdwl,ecoul; - double xi[3], rij[3], eij[3]; - double spi[3], spj[3]; - double fi[3], fmi[3]; - double cut_soc_neel_2, cut_soc_global2; - double rsq, rd, inorm; - int *ilist,*jlist,*numneigh,**firstneigh; - - evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; - cut_soc_global2 = cut_soc_global*cut_soc_global; - - double **x = atom->x; - double **f = atom->f; - double **fm = atom->fm; - double **sp = atom->sp; - int *type = atom->type; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // pair spin computations - // loop over atoms and their neighbors - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - // loop on neighbors - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - evdwl = 0.0; - - fi[0] = fi[1] = fi[2] = 0.0; - fmi[0] = fmi[1] = fmi[2] = 0.0; - rij[0] = rij[1] = rij[2] = 0.0; - - rij[0] = x[j][0] - xi[0]; - rij[1] = x[j][1] - xi[1]; - rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - inorm = 1.0/sqrt(rsq); - eij[0] = rij[0]*inorm; - eij[1] = rij[1]*inorm; - eij[2] = rij[2]*inorm; - - itype = type[i]; - jtype = type[j]; - - // compute magnetic and mechanical components of soc_neel - - cut_soc_neel_2 = cut_soc_neel[itype][jtype]*cut_soc_neel[itype][jtype]; - if (rsq <= cut_soc_neel_2) { - compute_soc_neel(i,j,rsq,eij,fmi,spi,spj); - compute_soc_mech_neel(i,j,rsq,eij,fi,spi,spj); - } - - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - - // check newton pair => see if needs correction - if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; - f[j][2] -= fi[2]; - } - - if (eflag) { - if (rsq <= cut_soc_neel_2) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; - } else evdwl = 0.0; - } - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); - } - } - - if (vflag_fdotr) virial_fdotr_compute(); - -} - -/* ---------------------------------------------------------------------- */ - -void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) -{ - int *type = atom->type; - int itype, jtype; - double gij, q1ij, q2ij, ra; - double pdx, pdy, pdz; - double pq1x, pq1y, pq1z; - double pq2x, pq2y, pq2z; - itype = type[i]; - jtype = type[j]; - - // pseudo-dipolar component - ra = rsq/g3[itype][jtype]/g3[itype][jtype]; - gij = 4.0*g1[itype][jtype]*ra; - gij *= (1.0-g2[itype][jtype]*ra); - gij *= exp(-ra); - - double scalar_eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2]; - double scalar_eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2]; - double scalar_si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; - - double gij_eij_sj = gij*scalar_eij_sj; - double gij_3 = gij/3.0; - pdx = gij_eij_sj*eij[0] - gij_3*spj[0]; - pdy = gij_eij_sj*eij[1] - gij_3*spj[1]; - pdz = gij_eij_sj*eij[2] - gij_3*spj[2]; - - // pseudo-quadrupolar component - ra = rsq/q3[itype][jtype]/q3[itype][jtype]; - q1ij = 4.0*q1[itype][jtype]*ra; - q1ij *= (1.0-q2[itype][jtype]*ra); - q1ij *= exp(-ra); - q2ij = (-2.0*q1ij/9.0); - - double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; - pq1x = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[0]/3.0; - pq1y = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[1]/3.0; - pq1z = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[2]/3.0; - - double pqt1 = (scalar_eij_sj*scalar_eij_sj-scalar_si_sj/3.0); - pq1x += pqt1*(2.0*scalar_eij_si*eij[0] - spj[0]/3.0); - pq1y += pqt1*(2.0*scalar_eij_si*eij[1] - spj[1]/3.0); - pq1z += pqt1*(2.0*scalar_eij_si*eij[2] - spj[2]/3.0); - - pq1x *= q1ij; - pq1y *= q1ij; - pq1z *= q1ij; - - double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; - pq2x = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[0] + scalar_eij_sj_3*eij[0]; - pq2y = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[1] + scalar_eij_sj_3*eij[1]; - pq2z = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[2] + scalar_eij_sj_3*eij[2]; - - pq2x *= q2ij; - pq2y *= q2ij; - pq2z *= q2ij; - - // summing three contributions - fmi[0] += (pdx + pq1x + pq2x); - fmi[1] += (pdy + pq1y + pq2y); - fmi[2] += (pdz + pq1z + pq2z); - -} - -/* ---------------------------------------------------------------------- */ - -void PairSpinSocNeel::compute_soc_mech_neel(int i, int j, double rsq, double eij[3], double fi[3], double spi[3], double spj[3]) -{ - int *type = atom->type; - int itype, jtype; - double g_mech, gij, dgij; - double q_mech, q1ij, dq1ij; - double q2ij, dq2ij; - double pdx, pdy, pdz; - double pq1x, pq1y, pq1z; - double pq2x, pq2y, pq2z; - double ra, rr, drij, ig3, iq3; - itype = type[i]; - jtype = type[j]; - - drij = sqrt(rsq); - - double scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]; - double scalar_eij_si = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2]; - double scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; - - // pseudo-dipolar component - g_mech = g1_mech[itype][jtype]; - ig3 = 1.0/(g3[itype][jtype]*g3[itype][jtype]); - - ra = rsq*ig3; - rr = drij*ig3; - - gij = 4.0*g_mech*ra; - gij *= (1.0-g2[itype][jtype]*ra); - gij *= exp(-ra); - - dgij = 1.0-ra-g2[itype][jtype]*ra*(2.0-ra); - dgij *= 8.0*g_mech*rr*exp(-ra); - - double pdt1 = (dgij-2.0*gij/drij)*scalar_eij_si*scalar_eij_sj; - pdt1 -= scalar_si_sj*dgij/3.0; - double pdt2 = scalar_eij_sj*gij/drij; - double pdt3 = scalar_eij_si*gij/drij; - pdx = -(pdt1*eij[0] + pdt2*spi[0] + pdt3*spj[0]); - pdy = -(pdt1*eij[1] + pdt2*spi[1] + pdt3*spj[1]); - pdz = -(pdt1*eij[2] + pdt2*spi[2] + pdt3*spj[2]); - - // pseudo-quadrupolar component - q_mech = q1_mech[itype][jtype]; - iq3 = 1.0/(q3[itype][jtype]*q3[itype][jtype]); - - ra = rsq*iq3; - rr = drij*iq3; - - q1ij = 4.0*q_mech*ra; - q1ij *= (1.0-q2[itype][jtype]*ra); - q1ij *= exp(-ra); - q2ij = -2.0*q1ij/9.0; - - dq1ij = 1.0-ra-q2[itype][jtype]*ra*(2.0-ra); - dq1ij *= 8.0*q_mech*rr*exp(-ra); - dq2ij = -2.0*dq1ij/9.0; - - double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; - double scalar_eij_sj_2 = scalar_eij_sj*scalar_eij_sj; - double pqt1 = scalar_eij_si_2 - scalar_si_sj/3.0; - double pqt2 = scalar_eij_sj_2 - scalar_si_sj/3.0; - pq1x = dq1ij * pqt1 * pqt2 * eij[0]; - pq1y = dq1ij * pqt1 * pqt2 * eij[1]; - pq1z = dq1ij * pqt1 * pqt2 * eij[2]; - - double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; - double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; - double scalar_si_sj_2 = scalar_si_sj*scalar_si_sj; -/* double pqt3 = 2.0*scalar_eij_si*scalar_eij_sj_3/drij; - double pqt4 = 2.0*scalar_eij_sj*scalar_eij_si_3/drij; - double pqt5 = -2.0*scalar_si_sj*scalar_eij_si/(3.0*drij); - double pqt6 = -2.0*scalar_si_sj*scalar_eij_sj/(3.0*drij); -// pq1x += q1ij*(spi[0]*(pqt3+pqt6) + spj[0]*(pqt4+)); - pq1x += q1ij*(pqt3*spi[0]+pqt4*spj[0]+pqt5*spi[0]+pqt6*spi[0]); - pq1y += q1ij*(pqt3*spi[1]+pqt4*spj[1]+pqt5*spi[1]+pqt6*spj[1]); - pq1z += q1ij*(pqt3*spi[2]+pqt4*spj[2]+pqt5*spi[2]+pqt6*spj[2]); -*/ - double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij; - double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij; - pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]); - pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]); - pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]); - double pqt7 = 4.0*scalar_eij_si_2*scalar_eij_sj_2/drij; - double pqt8 = 2.0*scalar_si_sj_2*scalar_eij_sj/(3.0*drij); - double pqt9 = 2.0*scalar_si_sj_2*scalar_eij_si/(3.0*drij); - pq1x -= q1ij*(pqt7 + pqt8 + pqt9)*eij[0]; - pq1y -= q1ij*(pqt7 + pqt8 + pqt9)*eij[1]; - pq1z -= q1ij*(pqt7 + pqt8 + pqt9)*eij[2]; - -/* - double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij; - double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij; - pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]); - pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]); - pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]); -*/ - - //double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; - //double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; - double pqt10 = scalar_eij_sj*scalar_eij_si_3; - double pqt11 = scalar_eij_si*scalar_eij_sj_3; - pq2x = dq2ij*(pqt10 + pqt11)*eij[0]; - pq2y = dq2ij*(pqt10 + pqt11)*eij[1]; - pq2z = dq2ij*(pqt10 + pqt11)*eij[2]; - - double pqt12 = scalar_eij_si_3/drij; - double pqt13 = scalar_eij_sj_3/drij; - double pqt14 = 3.0*scalar_eij_sj*scalar_eij_si_2/drij; - double pqt15 = 3.0*scalar_eij_si*scalar_eij_sj_2/drij; - pq2x += q2ij*((pqt12+pqt15)*spj[0]+(pqt13+pqt14)*spi[0]); - pq2y += q2ij*((pqt12+pqt15)*spj[1]+(pqt13+pqt14)*spi[1]); - pq2z += q2ij*((pqt12+pqt15)*spj[2]+(pqt13+pqt14)*spi[2]); - double pqt16 = 4.0*scalar_eij_sj*scalar_eij_si_3/drij; - double pqt17 = 4.0*scalar_eij_si*scalar_eij_sj_3/drij; - pq2x -= q2ij*(pqt16 + pqt17)*eij[0]; - pq2y -= q2ij*(pqt16 + pqt17)*eij[1]; - pq2z -= q2ij*(pqt16 + pqt17)*eij[2]; - - fi[0] = pdx + pq1x + pq2x; - fi[2] = pdy + pq1y + pq2y; - fi[3] = pdz + pq1z + pq2z; - -} - -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairSpinSocNeel::allocate() -{ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - - memory->create(cut_soc_neel,n+1,n+1,"pair/spin/soc/neel:cut_soc_neel"); - - memory->create(g1,n+1,n+1,"pair/spin/soc/neel:g1"); - memory->create(g1_mech,n+1,n+1,"pair/spin/soc/neel:g1_mech"); - memory->create(g2,n+1,n+1,"pair/spin/soc/neel:g2"); - memory->create(g3,n+1,n+1,"pair/spin/soc/neel:g3"); - - memory->create(q1,n+1,n+1,"pair/spin/soc/neel:q1"); - memory->create(q1_mech,n+1,n+1,"pair/spin/soc/neel:q1_mech"); - memory->create(q2,n+1,n+1,"pair/spin/soc/neel:q2"); - memory->create(q3,n+1,n+1,"pair/spin/soc/neel:q3"); - - memory->create(cutsq,n+1,n+1,"pair/spin/soc/neel:cutsq"); - -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairSpinSocNeel::settings(int narg, char **arg) -{ - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); - - cut_soc_global = force->numeric(FLERR,arg[0]); - - // reset cutoffs that have been explicitly set - - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) { - for (j = i+1; j <= atom->ntypes; j++) { - if (setflag[i][j]) { - cut_soc_neel[i][j] = cut_soc_global; - } - } - } - } - -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type spin pairs (only one for now) -------------------------------------------------------------------------- */ - -void PairSpinSocNeel::coeff(int narg, char **arg) -{ - const double hbar = force->hplanck/MY_2PI; - - if (!allocated) allocate(); - - // set soc_mech_flag to 1 if magneto-mech simulation - //no longer correct: can be hybrid without magneto-mech => needs review/correction - if (strstr(force->pair_style,"pair/spin")) { - soc_mech_flag = 0; - } else if (strstr(force->pair_style,"hybrid/overlay")) { - soc_mech_flag = 1; - } else error->all(FLERR,"Incorrect args in pair_style command"); - - - if (strcmp(arg[2],"neel") == 0){ - if (narg != 10) error->all(FLERR,"Incorrect args in pair_style command"); - soc_neel_flag = 1; - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double k1 = force->numeric(FLERR,arg[4]); - const double k2 = force->numeric(FLERR,arg[5]); - const double k3 = force->numeric(FLERR,arg[6]); - const double l1 = force->numeric(FLERR,arg[7]); - const double l2 = force->numeric(FLERR,arg[8]); - const double l3 = force->numeric(FLERR,arg[9]); - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_soc_neel[i][j] = rij; - g1[i][j] = k1/hbar; - q1[i][j] = l1/hbar; - if (soc_mech_flag) { - g1_mech[i][j] = k1; - q1_mech[i][j] = l1; - } else { - g1_mech[i][j] = 0.0; - } - g2[i][j] = k2; - g3[i][j] = k3; - q2[i][j] = l2; - q3[i][j] = l3; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else error->all(FLERR,"Incorrect args in pair_style command"); - -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpinSocNeel::init_style() -{ - if (!atom->sp_flag) - error->all(FLERR,"Pair spin requires atom/spin style"); - - neighbor->request(this,instance_me); - - // check this half/full request => to be verified - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; - -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairSpinSocNeel::init_one(int i, int j) -{ - - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - return cut_soc_global; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairSpinSocNeel::write_restart(FILE *fp) -{ - write_restart_settings(fp); - - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j],sizeof(int),1,fp); - if (setflag[i][j]) { - if (soc_neel_flag){ - fwrite(&g1[i][j],sizeof(double),1,fp); - fwrite(&g1_mech[i][j],sizeof(double),1,fp); - fwrite(&g2[i][j],sizeof(double),1,fp); - fwrite(&g3[i][j],sizeof(double),1,fp); - fwrite(&q1[i][j],sizeof(double),1,fp); - fwrite(&q1_mech[i][j],sizeof(double),1,fp); - fwrite(&q2[i][j],sizeof(double),1,fp); - fwrite(&q3[i][j],sizeof(double),1,fp); - fwrite(&cut_soc_neel[i][j],sizeof(double),1,fp); - } - } - } -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairSpinSocNeel::read_restart(FILE *fp) -{ - read_restart_settings(fp); - - allocate(); - - int i,j; - int me = comm->me; - for (i = 1; i <= atom->ntypes; i++) { - for (j = i; j <= atom->ntypes; j++) { - if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); - if (setflag[i][j]) { - if (me == 0) { - fread(&g1[i][j],sizeof(double),1,fp); - fread(&g1_mech[i][j],sizeof(double),1,fp); - fread(&g2[i][j],sizeof(double),1,fp); - fread(&g2[i][j],sizeof(double),1,fp); - fread(&q1[i][j],sizeof(double),1,fp); - fread(&q1_mech[i][j],sizeof(double),1,fp); - fread(&q2[i][j],sizeof(double),1,fp); - fread(&q2[i][j],sizeof(double),1,fp); - fread(&cut_soc_neel[i][j],sizeof(double),1,fp); - } - MPI_Bcast(&g1[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&g1_mech[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&g2[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&g3[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&q1[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&q1_mech[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&q2[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&q3[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_soc_neel[i][j],1,MPI_DOUBLE,0,world); - } - } - } -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairSpinSocNeel::write_restart_settings(FILE *fp) -{ - fwrite(&cut_soc_global,sizeof(double),1,fp); - fwrite(&offset_flag,sizeof(int),1,fp); - fwrite(&mix_flag,sizeof(int),1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairSpinSocNeel::read_restart_settings(FILE *fp) -{ - if (comm->me == 0) { - fread(&cut_soc_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - } - MPI_Bcast(&cut_soc_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); -} diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index 17b6879957..c01f57026b 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -31,7 +31,7 @@ class PairHybrid : public Pair { friend class FixOMP; friend class Force; friend class Respa; - friend class FixNVESpin; + friend class PairSpin; friend class Info; public: PairHybrid(class LAMMPS *); From 1b8669c6207a6965e842ded89016a20147a44ea1 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 20 Apr 2018 11:35:32 -0600 Subject: [PATCH 072/158] Commit JT 042018, new spin/precession and pair/spin (peru virtual) --- ...tion.jpg => pair_spin_dmi_interaction.jpg} | Bin ...tion.tex => pair_spin_dmi_interaction.tex} | 0 doc/src/fix_precession_spin.txt | 22 +- doc/src/pair_spin_dmi.txt | 8 +- doc/src/pair_spin_exchange.txt | 8 +- doc/src/pair_spin_me.txt | 10 +- doc/src/pair_spin_neel.txt | 8 +- examples/SPIN/bfo/in.spin.bfo | 8 +- examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc | 21 +- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 8 +- examples/SPIN/iron/in.spin.iron | 4 +- examples/SPIN/nickel/in.spin.nickel | 4 +- src/SPIN/fix_nve_spin.cpp | 120 ++-- src/SPIN/fix_nve_spin.h | 14 +- src/SPIN/fix_precession_spin.cpp | 64 ++- src/SPIN/fix_precession_spin.h | 7 +- src/SPIN/pair_spin.cpp | 526 +----------------- src/SPIN/pair_spin.h | 54 +- src/SPIN/pair_spin_dmi.cpp | 148 +++-- src/SPIN/pair_spin_dmi.h | 5 +- src/SPIN/pair_spin_exchange.cpp | 118 +++- src/SPIN/pair_spin_exchange.h | 13 +- src/SPIN/pair_spin_me.cpp | 105 +++- src/SPIN/pair_spin_me.h | 5 +- src/SPIN/pair_spin_neel.cpp | 103 +++- src/SPIN/pair_spin_neel.h | 5 +- src/pair_hybrid.h | 1 - 27 files changed, 579 insertions(+), 810 deletions(-) rename doc/src/Eqs/{pair_spin_soc_dmi_interaction.jpg => pair_spin_dmi_interaction.jpg} (100%) rename doc/src/Eqs/{pair_spin_soc_dmi_interaction.tex => pair_spin_dmi_interaction.tex} (100%) diff --git a/doc/src/Eqs/pair_spin_soc_dmi_interaction.jpg b/doc/src/Eqs/pair_spin_dmi_interaction.jpg similarity index 100% rename from doc/src/Eqs/pair_spin_soc_dmi_interaction.jpg rename to doc/src/Eqs/pair_spin_dmi_interaction.jpg diff --git a/doc/src/Eqs/pair_spin_soc_dmi_interaction.tex b/doc/src/Eqs/pair_spin_dmi_interaction.tex similarity index 100% rename from doc/src/Eqs/pair_spin_soc_dmi_interaction.tex rename to doc/src/Eqs/pair_spin_dmi_interaction.tex diff --git a/doc/src/fix_precession_spin.txt b/doc/src/fix_precession_spin.txt index 9ef7a7230c..4133d7dd57 100644 --- a/doc/src/fix_precession_spin.txt +++ b/doc/src/fix_precession_spin.txt @@ -14,11 +14,11 @@ fix ID group precession/spin style args :pre ID, group are documented in "fix"_fix.html command :ulb,l precession/spin = style name of this fix command :l -style = {zeeman} or {aniso} :l +style = {zeeman} or {anisotropy} :l {zeeman} args = H x y z H = intensity of the magnetic field (in Tesla) x y z = vector direction of the field - {aniso} args = K x y z + {anisotropy} args = K x y z K = intensity of the magnetic anisotropy (in eV) x y z = vector direction of the anisotropy :pre :ule @@ -26,7 +26,8 @@ style = {zeeman} or {aniso} :l [Examples:] fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0 -fix 1 all precession/spin aniso 0.001 0.0 0.0 1.0 :pre +fix 1 all precession/spin anisotropy 0.001 0.0 0.0 1.0 +fix 1 all precession/spin zeeman 0.1 0.0 0.0 1.0 anisotropy 0.001 0.0 0.0 1.0 :pre [Description:] @@ -41,7 +42,7 @@ magnetic field: with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T in metal units). -Style {aniso} is used to simulate an easy axis or an easy plane +Style {anisotropy} is used to simulate an easy axis or an easy plane for the magnetic spins in the defined group: :c,image(Eqs/force_spin_aniso.jpg) @@ -52,10 +53,23 @@ If K>0, an easy axis is defined, and if K<0, an easy plane is defined. In both cases, the choice of (x y z) imposes the vector direction for the force. Only the direction of the vector is important; it's length is ignored. +Both styles can be combined within one single command line. + :line [Restart, fix_modify, output, run start/stop, minimize info:] +By default, the energy associated to this fix is not added to the potential +energy of the system. +The "fix_modify"_fix_modify.html {energy} option is supported by this fix +to add this magnetic potential energy to the potential energy of the system, + +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix_modify 1 energy yes :pre + +This fix computes a global scalar which can be accessed by various +"output commands"_Section_howto.html#howto_15. + No information about this fix is written to "binary restart files"_restart.html. diff --git a/doc/src/pair_spin_dmi.txt b/doc/src/pair_spin_dmi.txt index e2987ce1df..9ad74d567e 100644 --- a/doc/src/pair_spin_dmi.txt +++ b/doc/src/pair_spin_dmi.txt @@ -6,11 +6,11 @@ :line -pair_style pair/spin/dmi command :h3 +pair_style spin/dmi command :h3 [Syntax:] -pair_style pair/spin/dmi cutoff :pre +pair_style spin/dmi cutoff :pre cutoff = global cutoff pair (distance in metal units) :ulb,l @@ -18,13 +18,13 @@ cutoff = global cutoff pair (distance in metal units) :ulb,l [Examples:] -pair_style pair/spin/dmi 4.0 +pair_style spin/dmi 4.0 pair_coeff * * dmi 2.6 0.001 1.0 0.0 0.0 pair_coeff 1 2 dmi 4.0 0.00109 0.0 0.0 1.0 :pre [Description:] -Style {pair/spin/dmi} computes the Dzyaloshinskii-Moriya (DM) interaction +Style {spin/dmi} computes the Dzyaloshinskii-Moriya (DM) interaction between pairs of magnetic spins: :c,image(Eqs/pair_spin_dmi_interaction.jpg) diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index e6938afd40..90a75705c7 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -6,11 +6,11 @@ :line -pair_style pair/spin/exchange command :h3 +pair_style spin/exchange command :h3 [Syntax:] -pair_style pair/spin/exchange cutoff :pre +pair_style spin/exchange cutoff :pre cutoff = global cutoff pair (distance in metal units) :ulb,l @@ -18,13 +18,13 @@ cutoff = global cutoff pair (distance in metal units) :ulb,l [Examples:] -pair_style pair/spin/exchange 4.0 +pair_style spin/exchange 4.0 pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 :pre [Description:] -Style {pair/spin/exchange} computes the exchange interaction between +Style {spin/exchange} computes the exchange interaction between pairs of magnetic spins: :c,image(Eqs/pair_spin_exchange_interaction.jpg) diff --git a/doc/src/pair_spin_me.txt b/doc/src/pair_spin_me.txt index bc4b6b840b..54c6d43300 100644 --- a/doc/src/pair_spin_me.txt +++ b/doc/src/pair_spin_me.txt @@ -6,11 +6,11 @@ :line -pair_style pair/spin/me command :h3 +pair_style spin/me command :h3 [Syntax:] -pair_style pair/spin/me cutoff :pre +pair_style spin/me cutoff :pre cutoff = global cutoff pair (distance in metal units) :ulb,l @@ -18,12 +18,12 @@ cutoff = global cutoff pair (distance in metal units) :ulb,l [Examples:] -pair_style pair/spin/me 4.5 -pair_coeff * * pair/spin/me me 4.5 0.00109 1.0 1.0 1.0 :pre +pair_style spin/me 4.5 +pair_coeff * * me 4.5 0.00109 1.0 1.0 1.0 :pre [Description:] -Style {pair/spin/me} computes a magneto-electric interaction between +Style {spin/me} computes a magneto-electric interaction between pairs of magnetic spins. According to the derivation reported in "(Katsura)"_#Katsura1, this interaction is defined as: diff --git a/doc/src/pair_spin_neel.txt b/doc/src/pair_spin_neel.txt index 84893fecb1..5c82b6ef6f 100644 --- a/doc/src/pair_spin_neel.txt +++ b/doc/src/pair_spin_neel.txt @@ -6,11 +6,11 @@ :line -pair_style pair/spin/neel command :h3 +pair_style spin/neel command :h3 [Syntax:] -pair_style pair/spin/neel cutoff :pre +pair_style spin/neel cutoff :pre cutoff = global cutoff pair (distance in metal units) :ulb,l @@ -18,13 +18,13 @@ cutoff = global cutoff pair (distance in metal units) :ulb,l [Examples:] -pair_style pair/spin/neel 4.0 +pair_style spin/neel 4.0 pair_coeff * * neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 pair_coeff 1 2 neel 4.0 0.0048 0.234 1.168 0.0 0.0 1.0 :pre [Description:] -Style {pair/spin/neel} computes the Neel pair anisotropy model +Style {spin/neel} computes the Neel pair anisotropy model between pairs of magnetic spins: :c,image(Eqs/pair_spin_dmi_interaction.jpg) diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index dfeb48eb08..55cc53446d 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -21,16 +21,16 @@ mass 1 1.0 set group all spin/random 11 2.50 -pair_style hybrid/overlay pair/spin/exchange 6.0 pair/spin/me 4.5 -pair_coeff * * pair/spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 1.0 +pair_style hybrid/overlay spin/exchange 6.0 spin/me 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +pair_coeff * * spin/me me 4.5 0.000109 1.0 1.0 1.0 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.1 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice no timestep 0.0002 diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index 45d9d983bd..c1d7e4f903 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -19,17 +19,20 @@ create_atoms 1 box mass 1 58.93 -set group all spin/random 31 1.72 +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 velocity all create 100 4928459 rot yes dist gaussian -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix_modify 1 energy yes + fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice yes @@ -42,16 +45,20 @@ compute out_pe all pe compute out_ke all ke compute out_temp all temp +thermo_style custom f_1 + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] variable magz equal c_out_mag[3] variable magnorm equal c_out_mag[4] variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] -thermo_style custom step time v_magnorm v_emag temp etotal -thermo 10 +thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal +thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 100 +run 1000 diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 24d19a2252..127e24bf2b 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -22,11 +22,11 @@ mass 1 58.93 set group all spin/random 31 1.72 velocity all create 100 4928459 rot yes dist gaussian -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 -#pair_coeff * * pair/spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 83301309e0..0f40a5af21 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -22,9 +22,9 @@ mass 1 55.845 set group all spin/random 31 2.2 velocity all create 100 4928459 rot yes dist gaussian -pair_style hybrid/overlay eam/alloy pair/spin/exchange 3.5 +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe -pair_coeff * * pair/spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index 0b1faa5319..2fa16b8a1b 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -23,9 +23,9 @@ set group all spin/random 31 0.63 #set group all spin 0.63 0.0 0.0 1.0 velocity all create 100 4928459 rot yes dist gaussian -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/nickel/Ni99.eam.alloy Ni -pair_coeff * * pair/spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index c4dca269ad..2d3f73cd77 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -58,17 +58,18 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), rsec(NULL), stack_head(NULL), stack_foot(NULL), backward_stacks(NULL), forward_stacks(NULL), - lockpairspin(NULL) + pair(NULL), spin_pairs(NULL) { if (narg < 4) error->all(FLERR,"Illegal fix/NVE/spin command"); time_integrate = 1; - sector_flag = NONE; lattice_flag = 1; - nlocal_max = 0; + npairs = 0; + npairspin = 0; + // checking if map array or hash is defined @@ -109,9 +110,8 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : // initialize the magnetic interaction flags - magpair_flag = 0; - magprecession_flag = 0; - zeeman_flag = aniso_flag = 0; + pair_spin_flag = 0; + precession_spin_flag = 0; maglangevin_flag = 0; tdamp_flag = temp_flag = 0; @@ -126,7 +126,7 @@ FixNVESpin::~FixNVESpin() memory->destroy(stack_foot); memory->destroy(forward_stacks); memory->destroy(backward_stacks); - delete lockpairspin; + delete [] spin_pairs; } /* ---------------------------------------------------------------------- */ @@ -151,28 +151,60 @@ void FixNVESpin::init() dtf = 0.5 * update->dt * force->ftm2v; dts = 0.25 * update->dt; - // ptrs on PairSpin classes + // set ptrs on Pair/Spin styles - lockpairspin = new PairSpin(lmp); - magpair_flag = lockpairspin->init_pair(); - if (magpair_flag != 0 && magpair_flag != 1) - error->all(FLERR,"Incorrect value of magpair_flag"); + // loop 1: obtain # of Pairs, and # of Pair/Spin styles + + if (force->pair_match("spin",0,0)) { // only one Pair/Spin style + pair = force->pair_match("spin",0,0); + npairs = pair->instance_total; + npairspin = 1; + } else if (force->pair_match("spin",0,1)) { // more than one Pair/Spin style + pair = force->pair_match("spin",0,1); + npairs = pair->instance_total; + for (int i = 0; ipair_match("spin",0,i)) { + npairspin ++; + } + } + } + + // init length of vector of ptrs to Pair/Spin styles + + if (npairspin > 0) { + spin_pairs = new PairSpin*[npairspin]; + } + + // loop 2: fill vector with ptrs to Pair/Spin styles + + int count = 0; + if (npairspin == 1) { + count = 1; + spin_pairs[0] = (PairSpin *) force->pair_match("spin",0,0); + } else if (npairspin > 1) { + for (int i = 0; ipair_match("spin",0,i)) { + spin_pairs[count] = (PairSpin *) force->pair_match("spin",0,i); + count++; + } + } + } + + if (count != npairspin) + error->all(FLERR,"Incorrect number of spin pairs"); + + if (npairspin >= 1) pair_spin_flag = 1; // ptrs FixPrecessionSpin classes int iforce; for (iforce = 0; iforce < modify->nfix; iforce++) { if (strstr(modify->fix[iforce]->style,"precession/spin")) { - magprecession_flag = 1; + precession_spin_flag = 1; lockprecessionspin = (FixPrecessionSpin *) modify->fix[iforce]; } } - if (magprecession_flag) { - if (lockprecessionspin->zeeman_flag == 1) zeeman_flag = 1; - if (lockprecessionspin->aniso_flag == 1) aniso_flag = 1; - } - // ptrs on the FixLangevinSpin class for (iforce = 0; iforce < modify->nfix; iforce++) { @@ -307,13 +339,13 @@ void FixNVESpin::initial_integrate(int vflag) i = backward_stacks[i]; } } - } else if (sector_flag == 0) { // serial seq. update + } else if (sector_flag == 0) { // serial seq. update comm->forward_comm(); // comm. positions of ghost atoms - for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal-1 + for (int i = 0; i < nlocal; i++){ // advance quarter s for nlocal-1 ComputeInteractionsSpin(i); AdvanceSingleSpin(i); } - for (int i = nlocal-2; i >= 0; i--){ // advance quarter s for nlocal-1 + for (int i = nlocal-1; i >= 0; i--){ // advance quarter s for nlocal-1 ComputeInteractionsSpin(i); AdvanceSingleSpin(i); } @@ -381,9 +413,10 @@ void FixNVESpin::ComputeInteractionsSpin(int i) double **sp = atom->sp; double **fm = atom->fm; - + int eflag = 1; int vflag = 0; + int pair_compute_flag = 1; // force computation for spin i @@ -394,20 +427,21 @@ void FixNVESpin::ComputeInteractionsSpin(int i) fmi[0] = fmi[1] = fmi[2] = 0.0; - // evaluate magnetic pair interactions + // update magnetic pair interactions - if (magpair_flag) lockpairspin->compute_pair_single_spin(i,fmi); - - // evaluate magnetic precession interactions - - if (magprecession_flag) { // magnetic precession - if (zeeman_flag) { // zeeman - lockprecessionspin->compute_zeeman(i,fmi); - } - if (aniso_flag) { // aniso - lockprecessionspin->compute_anisotropy(i,spi,fmi); + if (pair_spin_flag) { + for (int k = 0; k < npairspin; k++) { + spin_pairs[k]->compute_single_pair(i,fmi); } } + + // update magnetic precession interactions + + if (precession_spin_flag) { + lockprecessionspin->compute_single_precession(i,spi,fmi); + } + + // update langevin damping and random force if (maglangevin_flag) { // mag. langevin if (tdamp_flag) { // transverse damping @@ -418,7 +452,7 @@ void FixNVESpin::ComputeInteractionsSpin(int i) } } - // replace the magnetic force fm[i] by its new value + // replace the magnetic force fm[i] by its new value fmi fm[i][0] = fmi[0]; fm[i][1] = fmi[1]; @@ -445,10 +479,18 @@ void FixNVESpin::sectoring() const double rsy = subhi[1] - sublo[1]; const double rsz = subhi[2] - sublo[2]; - // temp - //const double rv = 2.0; - //const double rv = lockpairspinexchange->cut_spin_exchange_global; - const double rv = lockpairspin->larger_cutoff; + // extract larger cutoff from PairSpin styles + + double rv, cutoff; + rv = cutoff = 0.0; + int dim = 0; + for (int i = 0; i < npairspin ; i++) { + cutoff = *((double *) spin_pairs[i]->extract("cut",dim)); + rv = MAX(rv,cutoff); + } + + if (rv == 0.0) + error->all(FLERR,"Illegal sectoring operation"); double rax = rsx/rv; double ray = rsy/rv; @@ -509,7 +551,7 @@ void FixNVESpin::AdvanceSingleSpin(int i) double **sp = atom->sp; double **fm = atom->fm; double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy,dts2; - double cp[3],g[3]; + double cp[3],g[3]; cp[0] = cp[1] = cp[2] = 0.0; g[0] = g[1] = g[2] = 0.0; diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 89824a9bd1..686c391299 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -67,18 +67,22 @@ friend class PairSpin; int nlocal_max; // max value of nlocal (for lists size) - int magpair_flag; // magnetic pair flags - int magprecession_flag; // magnetic precession flags - int zeeman_flag, aniso_flag; + int pair_spin_flag; // magnetic pair flags + int precession_spin_flag; // magnetic precession flags int maglangevin_flag; // magnetic langevin flags int tdamp_flag, temp_flag; - // pointers to magnetic interaction classes + // pointers to magnetic fixes - class PairSpin *lockpairspin; class FixPrecessionSpin *lockprecessionspin; class FixLangevinSpin *locklangevinspin; + // pointers to magnetic pair styles + + int npairs, npairspin; // # of pairs, and # of spin pairs + class Pair *pair; + class PairSpin **spin_pairs; // vector of spin pairs + // sectoring variables int nsectors; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index c5fde83fe6..67984a6009 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -43,14 +43,12 @@ using namespace LAMMPS_NS; using namespace FixConst; using namespace MathConst; -enum{ZEEMAN,ANISOTROPY}; enum{CONSTANT,EQUAL}; /* ---------------------------------------------------------------------- */ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { - if (narg < 7) error->all(FLERR,"Illegal precession/spin command"); // magnetic interactions coded for cartesian coordinates @@ -75,26 +73,28 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm Kax = Kay = Kaz = 0.0; zeeman_flag = aniso_flag = 0; - - if (strcmp(arg[3],"zeeman") == 0) { - if (narg != 8) error->all(FLERR,"Illegal precession/spin command"); - style = ZEEMAN; - zeeman_flag = 1; - H_field = force->numeric(FLERR,arg[4]); - nhx = force->numeric(FLERR,arg[5]); - nhy = force->numeric(FLERR,arg[6]); - nhz = force->numeric(FLERR,arg[7]); - magfieldstyle = CONSTANT; - } else if (strcmp(arg[3],"anisotropy") == 0) { - if (narg != 8) error->all(FLERR,"Illegal precession/spin command"); - style = ANISOTROPY; - aniso_flag = 1; - Ka = force->numeric(FLERR,arg[4]); - nax = force->numeric(FLERR,arg[5]); - nay = force->numeric(FLERR,arg[6]); - naz = force->numeric(FLERR,arg[7]); - } else error->all(FLERR,"Illegal precession/spin command"); - + + int iarg = 3; + while (iarg < narg) { + if (strcmp(arg[iarg],"zeeman") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix precession/spin command"); + zeeman_flag = 1; + H_field = force->numeric(FLERR,arg[iarg+1]); + nhx = force->numeric(FLERR,arg[iarg+2]); + nhy = force->numeric(FLERR,arg[iarg+3]); + nhz = force->numeric(FLERR,arg[iarg+4]); + iarg += 5; + } else if (strcmp(arg[iarg],"anisotropy") == 0) { + if (iarg+4 > narg) error->all(FLERR,"Illegal fix precession/spin command"); + aniso_flag = 1; + Ka = force->numeric(FLERR,arg[iarg+1]); + nax = force->numeric(FLERR,arg[iarg+2]); + nay = force->numeric(FLERR,arg[iarg+3]); + naz = force->numeric(FLERR,arg[iarg+4]); + iarg += 5; + } else error->all(FLERR,"Illegal precession/spin command"); + } + degree2rad = MY_PI/180.0; time_origin = update->ntimestep; @@ -171,7 +171,7 @@ void FixPrecessionSpin::setup(int vflag) void FixPrecessionSpin::post_force(int vflag) { - // update gravity due to variables + // update mag field with time (potential improvement) if (varflag != CONSTANT) { modify->clearstep_compute(); @@ -209,7 +209,19 @@ void FixPrecessionSpin::post_force(int vflag) fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - } + } +} + +/* ---------------------------------------------------------------------- */ + +void FixPrecessionSpin::compute_single_precession(int i, double spi[3], double fmi[3]) +{ + if (zeeman_flag) { + compute_zeeman(i,fmi); + } + if (aniso_flag) { + compute_anisotropy(i,spi,fmi); + } } @@ -244,12 +256,12 @@ void FixPrecessionSpin::post_force_respa(int vflag, int ilevel, int iloop) void FixPrecessionSpin::set_magneticprecession() { - if (style == ZEEMAN) { + if (zeeman_flag) { hx = H_field*nhx; hy = H_field*nhy; hz = H_field*nhz; } - if (style == ANISOTROPY) { + if (aniso_flag) { Kax = 2.0*Ka*nax; Kay = 2.0*Ka*nay; Kaz = 2.0*Ka*naz; diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 71155ddd2b..5e1047ff67 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -47,9 +47,10 @@ class FixPrecessionSpin : public Fix { virtual void post_force_respa(int, int, int); double compute_scalar(); - int zeeman_flag, aniso_flag; - void compute_zeeman(int, double [3]); - void compute_anisotropy(int, double [3], double [3]); + int zeeman_flag, aniso_flag; + void compute_single_precession(int, double *, double *); + void compute_zeeman(int, double *); + void compute_anisotropy(int, double *, double *); protected: int style; // style of the magnetic precession diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index a40f2a86b7..d0df3868df 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -52,47 +52,16 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp), -lockfixnvespin(NULL), pair_keyword(NULL), pair_spin_keywords(NULL), -exchange_spin_styles(NULL), dmi_spin_styles(NULL), -neel_spin_styles(NULL), me_spin_styles(NULL) +PairSpin::PairSpin(LAMMPS *lmp) : Pair(lmp) { hbar = force->hplanck/MY_2PI; single_enable = 0; no_virial_fdotr_compute = 1; - lattice_flag = 0; - - // init # of Pair/Spin styles - - nspinstyle = 0; // # of PairSpin styles - nexchangespinstyle = 0; // # of PairSpinExchange styles - ndmispinstyle = 0; // # of PairSpinDmi styles - nneelspinstyle = 0; // # of PairSpinNeel styles - nmespinstyle = 0; // # of PairSpinMe styles - - // init larger Pair/Spin style cutoff - - larger_cutoff = 0.0; } /* ---------------------------------------------------------------------- */ -PairSpin::~PairSpin() -{ - - if (nspinstyle) { - for (int m = 0; m < nspinstyle; m++) { - delete [] pair_spin_keywords[m]; - } - } - delete [] pair_keyword; - delete [] exchange_spin_styles; - delete [] dmi_spin_styles; - delete [] neel_spin_styles; - delete [] me_spin_styles; - delete [] pair_spin_keywords; - -} +PairSpin::~PairSpin() {} /* ---------------------------------------------------------------------- global settings @@ -110,488 +79,6 @@ void PairSpin::settings(int narg, char **arg) } -/* ---------------------------------------------------------------------- - global compute, defined in Pair/Spin subclasses -------------------------------------------------------------------------- */ - -void PairSpin::compute(int eflag, int vflag) {} - -/* ---------------------------------------------------------------------- - compute all Pair/Spin interactions for atom ii -------------------------------------------------------------------------- */ - -void PairSpin::compute_pair_single_spin(int ii, double fmi[3]) -{ - const int nlocal = atom->nlocal; - int *type = atom->type; - double **x = atom->x; - double **sp = atom->sp; - - double xi[3], rij[3], eij[3]; - double spi[3], spj[3]; - - int iexchange, idmi, ineel, ime; - int i,j,jj,inum,jnum,itype,jtype; - int *ilist,*jlist,*numneigh,**firstneigh; - - double rsq, rd, inorm; - - iexchange = idmi = ineel = ime = 0; - - for (int ipair=0; ipair < nspinstyle; ipair++) { - - if (strstr(pair_spin_keywords[ipair],"pair/spin/exchange")) { - inum = exchange_spin_styles[iexchange]->list->inum; - ilist = exchange_spin_styles[iexchange]->list->ilist; - numneigh = exchange_spin_styles[iexchange]->list->numneigh; - firstneigh = exchange_spin_styles[iexchange]->list->firstneigh; - - i = ilist[ii]; - - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (int jj = 0; jj < jnum; jj++) { - - j = jlist[jj]; - j &= NEIGHMASK; - itype = type[ii]; - jtype = type[j]; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - rij[0] = x[j][0] - xi[0]; - rij[1] = x[j][1] - xi[1]; - rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - inorm = 1.0/sqrt(rsq); - - exchange_spin_styles[iexchange]->compute_exchange(i,j,rsq,fmi,spi,spj); - } - iexchange++; - } - - if (strstr(pair_spin_keywords[ipair],"pair/spin/dmi")) { - inum = dmi_spin_styles[idmi]->list->inum; - ilist = dmi_spin_styles[idmi]->list->ilist; - numneigh = dmi_spin_styles[idmi]->list->numneigh; - firstneigh = dmi_spin_styles[idmi]->list->firstneigh; - - i = ilist[ii]; - - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (int jj = 0; jj < jnum; jj++) { - - j = jlist[jj]; - j &= NEIGHMASK; - itype = type[ii]; - jtype = type[j]; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - rij[0] = x[j][0] - xi[0]; - rij[1] = x[j][1] - xi[1]; - rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - inorm = 1.0/sqrt(rsq); - - dmi_spin_styles[idmi]->compute_dmi(i,j,rsq,fmi,spi,spj); - } - idmi++; - } - - if (strstr(pair_spin_keywords[ipair],"pair/spin/neel")) { - inum = neel_spin_styles[ineel]->list->inum; - ilist = neel_spin_styles[ineel]->list->ilist; - numneigh = neel_spin_styles[ineel]->list->numneigh; - firstneigh = neel_spin_styles[ineel]->list->firstneigh; - - i = ilist[ii]; - - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (int jj = 0; jj < jnum; jj++) { - - j = jlist[jj]; - j &= NEIGHMASK; - itype = type[ii]; - jtype = type[j]; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - rij[0] = x[j][0] - xi[0]; - rij[1] = x[j][1] - xi[1]; - rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - inorm = 1.0/sqrt(rsq); - eij[0] = rij[0]*inorm; - eij[1] = rij[1]*inorm; - eij[2] = rij[2]*inorm; - - neel_spin_styles[ineel]->compute_neel(i,j,rsq,eij,fmi,spi,spj); - } - ineel++; - } - - if (strstr(pair_spin_keywords[ipair],"pair/spin/me")) { - inum = me_spin_styles[ime]->list->inum; - ilist = me_spin_styles[ime]->list->ilist; - numneigh = me_spin_styles[ime]->list->numneigh; - firstneigh = me_spin_styles[ime]->list->firstneigh; - - i = ilist[ii]; - - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - - jlist = firstneigh[i]; - jnum = numneigh[i]; - - for (int jj = 0; jj < jnum; jj++) { - - j = jlist[jj]; - j &= NEIGHMASK; - itype = type[ii]; - jtype = type[j]; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - rij[0] = x[j][0] - xi[0]; - rij[1] = x[j][1] - xi[1]; - rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - inorm = 1.0/sqrt(rsq); - eij[0] = rij[0]*inorm; - eij[1] = rij[1]*inorm; - eij[2] = rij[2]*inorm; - - me_spin_styles[ime]->compute_me(i,j,rsq,eij,fmi,spi,spj); - } - ime++; - } - - } - -} - -/* ---------------------------------------------------------------------- - called from Fix/NVE/Spin - initialize the # and the lists of Pair/Spin styles -------------------------------------------------------------------------- */ - -int PairSpin::init_pair() -{ - int nsub = 0; - - // getting the pair style - - pair_keyword = new char[strlen(force->pair_style) + 1]; - strcpy(pair_keyword,force->pair_style); - - - // searching for number of PairSpin styles - - int temp_npair = 0; - nspinstyle = 0; - pair = pair_spin_match("spin",0,nsub); - - // init lists of PairSpin styles - - exchange_spin_styles = new PairSpinExchange*[nspinstyle]; - dmi_spin_styles = new PairSpinDmi*[nspinstyle]; - neel_spin_styles = new PairSpinNeel*[nspinstyle]; - me_spin_styles = new PairSpinMe*[nspinstyle]; - - // init lists of PairSpin names - - pair_spin_keywords = new char*[nspinstyle]; - - nexchangespinstyle = 0; - ndmispinstyle = 0; - nneelspinstyle = 0; - nmespinstyle = 0; - - // loop to define lists of Pair/Spin styles - - int ispin = 0; - if (strstr(pair_keyword,"spin")) { - - // Pair/Spin/Exchange style - - if (strstr(pair_keyword,"pair/spin/exchange")) { - int n = strlen(pair_keyword) + 1; - pair_spin_keywords[ispin] = new char[n]; - strcpy(pair_spin_keywords[ispin],pair_keyword); - exchange_spin_styles[nexchangespinstyle] = (PairSpinExchange *) force->pair; - nexchangespinstyle++; - ispin++; - } - - // Pair/Spin/Dmi style - - if (strstr(pair_keyword,"pair/spin/dmi")) { - int n = strlen(pair_keyword) + 1; - pair_spin_keywords[ispin] = new char[n]; - strcpy(pair_spin_keywords[ispin],pair_keyword); - dmi_spin_styles[ndmispinstyle] = (PairSpinDmi *) force->pair; - ndmispinstyle++; - ispin++; - } - - // Pair/Spin/Neel style - - if (strstr(pair_keyword,"pair/spin/neel")) { - int n = strlen(pair_keyword) + 1; - pair_spin_keywords[ispin] = new char[n]; - strcpy(pair_spin_keywords[ispin],pair_keyword); - neel_spin_styles[nneelspinstyle] = (PairSpinNeel *) force->pair; - nneelspinstyle++; - ispin++; - } - - // list Pair/Spin/Me styles - - if (strstr(pair_keyword,"pair/spin/me")) { - int n = strlen(pair_keyword) + 1; - pair_spin_keywords[ispin] = new char[n]; - strcpy(pair_spin_keywords[ispin],pair_keyword); - me_spin_styles[nmespinstyle] = (PairSpinMe *) force->pair; - nmespinstyle++; - ispin++; - } - - } else if (strstr(pair_keyword,"hybrid/overlay")) { // if hybrid/overlay - PairHybrid *lockhybrid = (PairHybrid *) force->pair; - for (int i =0; i < lockhybrid->nstyles; i++) { - - // error checks - - if (strcmp(lockhybrid->keywords[i],"hybrid") == 0) - error->all(FLERR,"Pair style hybrid cannot have hybrid as an argument"); - if (strcmp(lockhybrid->keywords[i],"none") == 0) - error->all(FLERR,"Pair style hybrid cannot have none as an argument"); - - // list Pair/Spin/Exchange styles - - if (strstr(lockhybrid->keywords[i],"pair/spin/exchange")) { - int n = strlen(lockhybrid->keywords[i]) + 1; - pair_spin_keywords[ispin] = new char[n]; - strcpy(pair_spin_keywords[ispin],lockhybrid->keywords[i]); - exchange_spin_styles[nexchangespinstyle] = (PairSpinExchange *) lockhybrid->styles[i]; - nexchangespinstyle++; - ispin++; - } - - // list Pair/Spin/Dmi styles - - if (strstr(lockhybrid->keywords[i],"pair/spin/dmi")) { - int n = strlen(lockhybrid->keywords[i]) + 1; - pair_spin_keywords[ispin] = new char[n]; - strcpy(pair_spin_keywords[ispin],lockhybrid->keywords[i]); - dmi_spin_styles[ndmispinstyle] = (PairSpinDmi *) lockhybrid->styles[i]; - ndmispinstyle++; - ispin++; - } - - // list Pair/Spin/Neel styles - - if (strstr(lockhybrid->keywords[i],"pair/spin/neel")) { - int n = strlen(lockhybrid->keywords[i]) + 1; - pair_spin_keywords[ispin] = new char[n]; - strcpy(pair_spin_keywords[ispin],lockhybrid->keywords[i]); - neel_spin_styles[nneelspinstyle] = (PairSpinNeel *) lockhybrid->styles[i]; - nneelspinstyle++; - ispin++; - } - - // list Pair/Spin/Me styles - - if (strstr(lockhybrid->keywords[i],"pair/spin/me")) { - int n = strlen(lockhybrid->keywords[i]) + 1; - pair_spin_keywords[ispin] = new char[n]; - strcpy(pair_spin_keywords[ispin],lockhybrid->keywords[i]); - me_spin_styles[nmespinstyle] = (PairSpinMe *) lockhybrid->styles[i]; - nmespinstyle++; - ispin++; - } - - } - } else if (strstr(pair_keyword,"hybrid")) { // no hybrid style with PairSpin - error->all(FLERR,"Pair/Spin styles need hybrid/overlay Pair style"); - } else error->all(FLERR,"Wrong arguments in PairSpin style"); - - if (ispin != nspinstyle) - error->all(FLERR,"Wrong number of PairSpin styles"); - - if ((nexchangespinstyle + ndmispinstyle + nneelspinstyle + nmespinstyle) != nspinstyle) - error->all(FLERR,"Wrong number of PairSpin styles"); - - if (strstr(pair_keyword,"spin") && nspinstyle != 1) - error->all(FLERR,"Wrong number of PairSpin styles"); - - int mag_pair_flag = 0; - if (nspinstyle >= 1) mag_pair_flag = 1; - - - // get larger_cutoff - - larger_cutoff = larger_spin_cutoff(); - - if (mag_pair_flag == 1 && larger_cutoff == 0.0) - error->all(FLERR,"Wrong arguments for PairSpin styles"); - - return mag_pair_flag; -} - -/* ---------------------------------------------------------------------- - get the larger Pair/Spin style cutoff for the sectoring operation -------------------------------------------------------------------------- */ - -double PairSpin::larger_spin_cutoff() -{ - int iexchange, idmi, ineel, ime; - double local_cutoff = 0.0; - - iexchange = idmi = ineel = ime = 0; - - for (int ipair=0; ipair < nspinstyle; ipair++) { - - if (strstr(pair_spin_keywords[ipair],"pair/spin/exchange")) { - if (local_cutoff < exchange_spin_styles[iexchange]->cut_spin_exchange_global) - local_cutoff = exchange_spin_styles[iexchange]->cut_spin_exchange_global; - iexchange++; - } - - if (strstr(pair_spin_keywords[ipair],"pair/spin/dmi")) { - if (local_cutoff < dmi_spin_styles[idmi]->cut_spin_dmi_global) - local_cutoff = dmi_spin_styles[idmi]->cut_spin_dmi_global; - idmi++; - } - - if (strstr(pair_spin_keywords[ipair],"pair/spin/neel")) { - if (local_cutoff < neel_spin_styles[ineel]->cut_spin_neel_global) - local_cutoff = neel_spin_styles[ineel]->cut_spin_neel_global; - ineel++; - } - - if (strstr(pair_spin_keywords[ipair],"pair/spin/me")) { - if (local_cutoff < me_spin_styles[ime]->cut_spin_me_global) - local_cutoff = me_spin_styles[ime]->cut_spin_me_global; - ime++; - } - - } - - if ((iexchange + idmi + ineel + ime) != nspinstyle) - error->all(FLERR,"Wrong number of PairSpin styles"); - - return local_cutoff; -} - - -/* ---------------------------------------------------------------------- */ - -Pair *PairSpin::pair_spin_match(const char *word, int exact, int nsub) -{ - int iwhich,count; - - - if (exact && strcmp(pair_keyword,word) == 0) return pair; - else if (!exact && strstr(pair_keyword,word)) return pair; - - else if (strstr(pair_keyword,"hybrid/overlay")) { - PairHybrid *lockhybrid = (PairHybrid *) force->pair; - count = 0; - for (int i = 0; i < lockhybrid->nstyles; i++) - if ((exact && strcmp(lockhybrid->keywords[i],word) == 0) || - (!exact && strstr(lockhybrid->keywords[i],word))) { - iwhich = i; - count++; - nspinstyle = count; - if (nsub == count) return lockhybrid->styles[iwhich]; - } - if (count == 1) return lockhybrid->styles[iwhich]; - - } else if (strstr(pair_keyword,"hybrid")) { - PairHybrid *lockhybrid = (PairHybrid *) force->pair; - count = 0; - for (int i = 0; i < lockhybrid->nstyles; i++) - if ((exact && strcmp(lockhybrid->keywords[i],word) == 0) || - (!exact && strstr(lockhybrid->keywords[i],word))) { - iwhich = i; - count++; - nspinstyle = count; - if (nsub == count) return lockhybrid->styles[iwhich]; - } - if (count == 1) return lockhybrid->styles[iwhich]; - } - - return NULL; -} - -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairSpin::allocate() -{ - allocated = 1; - char *pair_keyword = new char[strlen(force->pair_style) + 1]; - -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type spin pairs (only one for now) -------------------------------------------------------------------------- */ - -void PairSpin::coeff(int narg, char **arg) -{ - const double hbar = force->hplanck/MY_2PI; - - if (!allocated) allocate(); - -} - /* ---------------------------------------------------------------------- init specific to this pair style ------------------------------------------------------------------------- */ @@ -610,13 +97,4 @@ void PairSpin::init_style() } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); - - // get the lattice_flag from nve/spin - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { - lockfixnvespin = (FixNVESpin *) modify->fix[i]; - lattice_flag = lockfixnvespin->lattice_flag; - } - } } diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 8fe189801d..e71f2eb117 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -11,22 +11,8 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. arXiv preprint arXiv:1801.10233. -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - PairStyle(pair/spin,PairSpin) -#else - #ifndef LMP_PAIR_SPIN_H #define LMP_PAIR_SPIN_H @@ -40,46 +26,18 @@ friend class FixNVESpin; PairSpin(class LAMMPS *); virtual ~PairSpin(); virtual void settings(int, char **); - virtual void coeff(int, char **); + virtual void coeff(int, char **) {} virtual void init_style(); virtual double init_one(int, int) {return 0.0;} - virtual void compute(int, int); + virtual void *extract(const char *, int &) {return NULL;} - - // functions called from fix/nve/spin - // used to evaluate force on spin i inside integration loops - - int init_pair(); // init call of PairSpin styles - double larger_cutoff; // larger Pair/Spin style cutoff - double larger_spin_cutoff(); // compute larger_cutoff - void compute_pair_single_spin(int, double *); // compute pairs for one atom - - class Pair *pair; // unused try class - int nspinstyle; // # of magnetic pairs - class Pair *pair_spin_match(const char *, int, int); // initializing nspinstyle - char *pair_keyword; // main pair style - char **pair_spin_keywords; // list of Pair/Spin style names - - // # and lists of Pair/Spin style classes - - int nexchangespinstyle; // # of exchange pairs - class PairSpinExchange **exchange_spin_styles; // list of Pair/Spin/Exchange2 classes - - int ndmispinstyle; // # of dmi pairs - class PairSpinDmi **dmi_spin_styles; // list of Pair/Spin/Dmi2 classes - - int nneelspinstyle; // # of dmi pairs - class PairSpinNeel **neel_spin_styles; // list of Pair/Spin/Dmi2 classes - - int nmespinstyle; // # of me pairs - class PairSpinMe **me_spin_styles; // list of Pair/Spin/Me2 classes + virtual void compute(int, int) {} + virtual void compute_single_pair(int, double *) {} protected: - int lattice_flag; // if 0 spins only, 1 if spin-lattice - double hbar; // Planck constant (eV.ps.rad-1) - class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin2 for setups + double hbar; // Planck constant (eV.ps.rad-1) - virtual void allocate(); + virtual void allocate() {} }; } diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 5c1ab13065..99b41f77c8 100755 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -101,7 +101,7 @@ void PairSpinDmi::settings(int narg, char **arg) void PairSpinDmi::coeff(int narg, char **arg) { - const double hbar = force->hplanck/MY_2PI; +// const double hbar = force->hplanck/MY_2PI; if (!allocated) allocate(); @@ -165,16 +165,6 @@ void PairSpinDmi::init_style() } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); - - // get the lattice_flag from nve/spin - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { - lockfixnvespin = (FixNVESpin *) modify->fix[i]; - lattice_flag = lockfixnvespin->lattice_flag; - } - } - } /* ---------------------------------------------------------------------- @@ -189,23 +179,32 @@ double PairSpinDmi::init_one(int i, int j) return cut_spin_dmi_global; } +/* ---------------------------------------------------------------------- + extract the larger cutoff +------------------------------------------------------------------------- */ + +void *PairSpinDmi::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut") == 0) return (void *) &cut_spin_dmi_global; + return NULL; +} + /* ---------------------------------------------------------------------- */ void PairSpinDmi::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype; + int i,j,ii,jj,inum,jnum; double evdwl, ecoul; double xi[3], rij[3]; double spi[3], spj[3]; double fi[3], fmi[3]; - double cut_spin_dmi_2; - double rsq, rd, inorm; + double rsq; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - cut_spin_dmi_2 = cut_spin_dmi_global*cut_spin_dmi_global; double **x = atom->x; double **f = atom->f; @@ -221,21 +220,26 @@ void PairSpinDmi::compute(int eflag, int vflag) firstneigh = list->firstneigh; // dmi computation - // loop over neighbors of my atoms + // loop over all atoms for (ii = 0; ii < inum; ii++) { i = ilist[ii]; + xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; + spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; // loop on neighbors + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; j &= NEIGHMASK; @@ -253,23 +257,11 @@ void PairSpinDmi::compute(int eflag, int vflag) rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - inorm = 1.0/sqrt(rsq); - rij[0] *= inorm; - rij[1] *= inorm; - rij[2] *= inorm; - itype = type[i]; - jtype = type[j]; - // compute magnetic and mechanical components of soc_dmi - cut_spin_dmi_2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; - if (rsq <= cut_spin_dmi_2){ - compute_dmi(i,j,rsq,fmi,spi,spj); - if (lattice_flag) { - compute_dmi_mech(i,j,fi,spi,spj); - } - } + compute_dmi(i,j,rsq,fmi,spi,spj); + compute_dmi_mech(i,j,fi,spi,spj); f[i][0] += fi[0]; f[i][1] += fi[1]; @@ -284,15 +276,11 @@ void PairSpinDmi::compute(int eflag, int vflag) f[j][1] -= fi[1]; f[j][2] -= fi[2]; } - + if (eflag) { - if (rsq <= cut_spin_dmi_2) { - evdwl -= spi[0]*fmi[0]; - evdwl -= spi[1]*fmi[1]; - evdwl -= spi[2]*fmi[2]; - evdwl *= hbar; - } else evdwl = 0.0; - } + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= hbar; + } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); @@ -300,14 +288,75 @@ void PairSpinDmi::compute(int eflag, int vflag) } if (vflag_fdotr) virial_fdotr_compute(); - + } +/* ---------------------------------------------------------------------- */ + +void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) +{ + + const int nlocal = atom->nlocal; + int *type = atom->type; + double **x = atom->x; + double **sp = atom->sp; + + double xi[3], rij[3]; + double spi[3], spj[3]; + + int iexchange, idmi, ineel, ime; + int i,j,jj,inum,jnum,itype,jtype; + int *ilist,*jlist,*numneigh,**firstneigh; + + double rsq, rd, inorm; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + i = ilist[ii]; + + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + itype = type[ii]; + jtype = type[j]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + inorm = 1.0/sqrt(rsq); + + compute_dmi(i,j,rsq,fmi,spi,spj); + + } + +} + + /* ---------------------------------------------------------------------- compute the dmi interaction between spin i and spin j ------------------------------------------------------------------------- */ -void PairSpinDmi::compute_dmi(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3]) +void PairSpinDmi::compute_dmi(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -317,15 +366,16 @@ void PairSpinDmi::compute_dmi(int i, int j, double rsq, double fmi[3], double s double local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; if (rsq <= local_cut2) { - double dmix,dmiy,dmiz; + double dmix, dmiy, dmiz; - dmix = DM[itype][jtype]*v_dmx[itype][jtype]; - dmiy = DM[itype][jtype]*v_dmy[itype][jtype]; - dmiz = DM[itype][jtype]*v_dmz[itype][jtype]; + dmix = DM[itype][jtype] * v_dmx[itype][jtype]; + dmiy = DM[itype][jtype] * v_dmy[itype][jtype]; + dmiz = DM[itype][jtype] * v_dmz[itype][jtype]; + + fmi[0] -= (spj[1]*dmiz - spj[2]*dmiy); + fmi[1] -= (spj[2]*dmix - spj[0]*dmiz); + fmi[2] -= (spj[0]*dmiy - spj[1]*dmix); - fmi[0] += spj[1]*dmiz-spj[2]*dmiy; - fmi[1] += spj[2]*dmix-spj[0]*dmiz; - fmi[2] += spj[0]*dmiy-spj[1]*dmix; } } diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index ff6faa2a46..da9f8d1494 100755 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -23,7 +23,7 @@ #ifdef PAIR_CLASS -PairStyle(pair/spin/dmi,PairSpinDmi) +PairStyle(spin/dmi,PairSpinDmi) #else @@ -42,8 +42,11 @@ class PairSpinDmi : public PairSpin { void coeff(int, char **); void init_style(); double init_one(int, int); + void *extract(const char *, int &); void compute(int, int); + void compute_single_pair(int, double *); + void compute_dmi(int, int, double, double *, double *, double *); void compute_dmi_mech(int, int, double *, double *, double *); diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index c899fba40a..145d49fe85 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -45,10 +45,13 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : PairSpin(lmp) +PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : PairSpin(lmp), +lockfixnvespin(NULL) { + hbar = force->hplanck/MY_2PI; single_enable = 0; no_virial_fdotr_compute = 1; + lattice_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -99,8 +102,6 @@ void PairSpinExchange::settings(int narg, char **arg) void PairSpinExchange::coeff(int narg, char **arg) { - const double hbar = force->hplanck/MY_2PI; - if (!allocated) allocate(); // check if args correct @@ -185,16 +186,27 @@ double PairSpinExchange::init_one(int i, int j) return cut_spin_exchange_global; } +/* ---------------------------------------------------------------------- + extract the larger cutoff +------------------------------------------------------------------------- */ + +void *PairSpinExchange::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut") == 0) return (void *) &cut_spin_exchange_global; + return NULL; +} + /* ---------------------------------------------------------------------- */ void PairSpinExchange::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl,ecoul; - double xi[3], rij[3]; + double xi[3], rij[3], eij[3]; double fi[3], fmi[3]; double cut_ex_2,cut_spin_exchange_global2; - double rsq,rd,inorm; + double rsq, inorm; int *ilist,*jlist,*numneigh,**firstneigh; double spi[3],spj[3]; @@ -202,7 +214,7 @@ void PairSpinExchange::compute(int eflag, int vflag) if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; cut_spin_exchange_global2 = cut_spin_exchange_global*cut_spin_exchange_global; - + double **x = atom->x; double **f = atom->f; double **fm = atom->fm; @@ -229,12 +241,14 @@ void PairSpinExchange::compute(int eflag, int vflag) spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; + itype = type[i]; // loop on neighbors for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; + jtype = type[j]; spj[0] = sp[j][0]; spj[1] = sp[j][1]; @@ -248,22 +262,19 @@ void PairSpinExchange::compute(int eflag, int vflag) rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); - rij[0] *= inorm; - rij[1] *= inorm; - rij[2] *= inorm; - - itype = type[i]; - jtype = type[j]; - - // compute exchange interaction + eij[0] = inorm*rij[0]; + eij[1] = inorm*rij[1]; + eij[2] = inorm*rij[2]; cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + + // compute exchange interaction if (rsq <= cut_ex_2) { - compute_exchange(i,j,rsq,fmi,spi,spj); - if (lattice_flag) { - compute_exchange_mech(i,j,rsq,rij,fi,spi,spj); + compute_exchange(i,j,rsq,fmi,spi,spj); + if (lattice_flag) { + compute_exchange_mech(i,j,rsq,eij,fi,spi,spj); } } @@ -285,8 +296,9 @@ void PairSpinExchange::compute(int eflag, int vflag) if (rsq <= cut_ex_2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= hbar; - } else evdwl = 0.0; - } + } + } else evdwl = 0.0; + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); @@ -297,6 +309,71 @@ void PairSpinExchange::compute(int eflag, int vflag) } +/* ---------------------------------------------------------------------- + update the pair interactions fmi acting on the spin ii +------------------------------------------------------------------------- */ + +void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) +{ + + const int nlocal = atom->nlocal; + int *type = atom->type; + double **x = atom->x; + double **sp = atom->sp; + double local_cut2; + + double xi[3], rij[3]; + double spi[3], spj[3]; + + int iexchange, idmi, ineel, ime; + int i,j,jj,inum,jnum,itype,jtype; + int *ilist,*jlist,*numneigh,**firstneigh; + + double rsq; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + i = ilist[ii]; + itype = type[i]; + + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + + if (rsq <= local_cut2) { + compute_exchange(i,j,rsq,fmi,spi,spj); + } + + } + +} + /* ---------------------------------------------------------------------- compute the magnetic exchange interaction between spin i and spin j ------------------------------------------------------------------------- */ @@ -321,6 +398,7 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], fmi[0] += Jex*spj[0]; fmi[1] += Jex*spj[1]; fmi[2] += Jex*spj[2]; + } } diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index ab22ef9255..66750743bb 100755 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -23,7 +23,7 @@ #ifdef PAIR_CLASS -PairStyle(pair/spin/exchange,PairSpinExchange) +PairStyle(spin/exchange,PairSpinExchange) #else @@ -42,8 +42,11 @@ class PairSpinExchange : public PairSpin { void coeff(int, char **); void init_style(); double init_one(int, int); + void *extract(const char *, int &); void compute(int, int); + void compute_single_pair(int, double *); + void compute_exchange(int, int, double, double *, double *, double *); void compute_exchange_mech(int, int, double, double *, double *, double *, double *); @@ -52,13 +55,17 @@ class PairSpinExchange : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_exchange_global; // global neel cutoff distance + double cut_spin_exchange_global; // global exchange cutoff distance protected: - double **J1_mag, **J1_mech; // exchange coeffs Jij + double **J1_mag; // exchange coeffs in eV + double **J1_mech; // mech exchange coeffs in double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang double **cut_spin_exchange; // cutoff distance exchange + int lattice_flag; // flag for mech force computation + class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups + void allocate(); }; diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp index e617470c8a..ee32127c23 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_me.cpp @@ -163,16 +163,6 @@ void PairSpinMe::init_style() } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); - - // get the lattice_flag from nve/spin - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { - lockfixnvespin = (FixNVESpin *) modify->fix[i]; - lattice_flag = lockfixnvespin->lattice_flag; - } - } - } /* ---------------------------------------------------------------------- @@ -187,6 +177,18 @@ double PairSpinMe::init_one(int i, int j) return cut_spin_me_global; } +/* ---------------------------------------------------------------------- + extract the larger cutoff +------------------------------------------------------------------------- */ + +void *PairSpinMe::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut") == 0) return (void *) &cut_spin_me_global; + return NULL; +} + + /* ---------------------------------------------------------------------- */ void PairSpinMe::compute(int eflag, int vflag) @@ -197,14 +199,12 @@ void PairSpinMe::compute(int eflag, int vflag) double spi[3], spj[3]; double fi[3], fj[3]; double fmi[3], fmj[3]; - double cut_me_2, cut_spin_me_global2; double rsq, rd, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - cut_spin_me_global2 = cut_spin_me_global*cut_spin_me_global; double **x = atom->x; double **f = atom->f; @@ -265,13 +265,8 @@ void PairSpinMe::compute(int eflag, int vflag) // compute me interaction - cut_me_2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; - if (rsq <= cut_me_2){ - compute_me(i,j,rsq,rij,fmi,spi,spj); - if (lattice_flag) { - compute_me_mech(i,j,fi,spi,spj); - } - } + compute_me(i,j,rsq,rij,fmi,spi,spj); + compute_me_mech(i,j,fi,spi,spj); f[i][0] += fi[0]; f[i][1] += fi[1]; @@ -288,11 +283,9 @@ void PairSpinMe::compute(int eflag, int vflag) } if (eflag) { - if (rsq <= cut_me_2) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; - } else evdwl = 0.0; - } + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= hbar; + } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); @@ -305,6 +298,70 @@ void PairSpinMe::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ +void PairSpinMe::compute_single_pair(int ii, double fmi[3]) +{ + + const int nlocal = atom->nlocal; + int *type = atom->type; + double **x = atom->x; + double **sp = atom->sp; + + double xi[3], rij[3], eij[3]; + double spi[3], spj[3]; + + int iexchange, idmi, ineel, ime; + int i,j,jj,inum,jnum,itype,jtype; + int *ilist,*jlist,*numneigh,**firstneigh; + + double rsq, rd, inorm; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + i = ilist[ii]; + + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + + eij[0] = eij[1] = eij[2] = 0.0; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + itype = type[ii]; + jtype = type[j]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + inorm = 1.0/sqrt(rsq); + eij[0] = inorm*rij[0]; + eij[1] = inorm*rij[1]; + eij[2] = inorm*rij[2]; + + compute_me(i,j,rsq,eij,fmi,spi,spj); + } + +} + +/* ---------------------------------------------------------------------- */ + void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h index 05e6719710..58ea6b3eda 100755 --- a/src/SPIN/pair_spin_me.h +++ b/src/SPIN/pair_spin_me.h @@ -23,7 +23,7 @@ #ifdef PAIR_CLASS -PairStyle(pair/spin/me,PairSpinMe) +PairStyle(spin/me,PairSpinMe) #else @@ -42,8 +42,11 @@ class PairSpinMe : public PairSpin { void coeff(int, char **); void init_style(); double init_one(int, int); + void *extract(const char *, int &); void compute(int, int); + void compute_single_pair(int, double *); + void compute_me(int, int, double, double *, double *, double *, double *); void compute_me_mech(int, int, double *, double *, double *); diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 205ee736ed..a34931af85 100755 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -174,16 +174,6 @@ void PairSpinNeel::init_style() } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); - - // get the lattice_flag from nve/spin - - for (int i = 0; i < modify->nfix; i++) { - if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { - lockfixnvespin = (FixNVESpin *) modify->fix[i]; - lattice_flag = lockfixnvespin->lattice_flag; - } - } - } /* ---------------------------------------------------------------------- @@ -198,6 +188,17 @@ double PairSpinNeel::init_one(int i, int j) return cut_spin_neel_global; } +/* ---------------------------------------------------------------------- + extract the larger cutoff +------------------------------------------------------------------------- */ + +void *PairSpinNeel::extract(const char *str, int &dim) +{ + dim = 0; + if (strcmp(str,"cut") == 0) return (void *) &cut_spin_neel_global; + return NULL; +} + /* ---------------------------------------------------------------------- */ void PairSpinNeel::compute(int eflag, int vflag) @@ -207,14 +208,12 @@ void PairSpinNeel::compute(int eflag, int vflag) double xi[3], rij[3], eij[3]; double spi[3], spj[3]; double fi[3], fmi[3]; - double cut_spin_neel_2, cut_spin_neel_global2; double rsq, rd, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - cut_spin_neel_global2 = cut_spin_neel_global*cut_spin_neel_global; double **x = atom->x; double **f = atom->f; @@ -273,14 +272,9 @@ void PairSpinNeel::compute(int eflag, int vflag) // compute magnetic and mechanical components of soc_neel - cut_spin_neel_2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; - if (rsq <= cut_spin_neel_2) { - compute_neel(i,j,rsq,eij,fmi,spi,spj); - if (lattice_flag) { - compute_neel_mech(i,j,rsq,eij,fi,spi,spj); - } - } - + compute_neel(i,j,rsq,eij,fmi,spi,spj); + compute_neel_mech(i,j,rsq,eij,fi,spi,spj); + f[i][0] += fi[0]; f[i][1] += fi[1]; f[i][2] += fi[2]; @@ -296,11 +290,9 @@ void PairSpinNeel::compute(int eflag, int vflag) } if (eflag) { - if (rsq <= cut_spin_neel_2) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; - } else evdwl = 0.0; - } + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= hbar; + } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); @@ -313,6 +305,67 @@ void PairSpinNeel::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ +void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) +{ + + const int nlocal = atom->nlocal; + int *type = atom->type; + double **x = atom->x; + double **sp = atom->sp; + + double xi[3], rij[3], eij[3]; + double spi[3], spj[3]; + + int iexchange, idmi, ineel, ime; + int i,j,jj,inum,jnum,itype,jtype; + int *ilist,*jlist,*numneigh,**firstneigh; + + double rsq, rd, inorm; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + i = ilist[ii]; + + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; + spi[2] = sp[i][2]; + + xi[0] = x[i][0]; + xi[1] = x[i][1]; + xi[2] = x[i][2]; + + eij[0] = eij[1] = eij[2] = 0.0; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (int jj = 0; jj < jnum; jj++) { + + j = jlist[jj]; + j &= NEIGHMASK; + itype = type[ii]; + jtype = type[j]; + + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; + + rij[0] = x[j][0] - xi[0]; + rij[1] = x[j][1] - xi[1]; + rij[2] = x[j][2] - xi[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + inorm = 1.0/sqrt(rsq); + + compute_neel(i,j,rsq,eij,fmi,spi,spj); + } + +} + +/* ---------------------------------------------------------------------- */ + void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index 970844a2a7..114e1843de 100755 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -23,7 +23,7 @@ #ifdef PAIR_CLASS -PairStyle(pair/spin/neel,PairSpinNeel) +PairStyle(spin/neel,PairSpinNeel) #else @@ -42,8 +42,11 @@ class PairSpinNeel : public PairSpin { void coeff(int, char **); void init_style(); double init_one(int, int); + void *extract(const char *, int &); void compute(int, int); + void compute_single_pair(int, double *); + void compute_neel(int, int, double, double *, double *, double *, double *); void compute_neel_mech(int, int, double, double *, double *, double *, double *); diff --git a/src/pair_hybrid.h b/src/pair_hybrid.h index c01f57026b..202847b028 100644 --- a/src/pair_hybrid.h +++ b/src/pair_hybrid.h @@ -31,7 +31,6 @@ class PairHybrid : public Pair { friend class FixOMP; friend class Force; friend class Respa; - friend class PairSpin; friend class Info; public: PairHybrid(class LAMMPS *); From 392816a807dfe1c8494f0517254b94c469a9ed0c Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 24 Apr 2018 16:36:30 -0600 Subject: [PATCH 073/158] Commit JT 042418 - adding the README - some corrects pair_spin*.cpp/h --- .../exchange_fcc_cobalt.dat | 5 +++ .../exchange_fit_fcc_co/exchange_fit.py | 32 +++++++++++++++++++ .../exchange_bcc_iron.dat | 2 ++ .../exchange_fit_fcc_ni/exchange_fcc_ni.dat | 10 +++--- .../exchange_fit_fcc_ni/exchange_fcc_ni2.dat | 5 +++ .../exchange_fit_fcc_ni/exchange_fit.py | 5 +-- src/SPIN/README | 25 +++++++++++++++ src/SPIN/atom_vec_spin.h | 10 ------ src/SPIN/compute_spin.h | 10 ------ src/SPIN/fix_langevin_spin.h | 10 ------ src/SPIN/fix_nve_spin.cpp | 14 +++++++- src/SPIN/fix_nve_spin.h | 10 ------ src/SPIN/fix_precession_spin.h | 10 ------ src/SPIN/pair_spin.h | 4 +++ src/SPIN/pair_spin_dmi.cpp | 25 ++++++++------- src/SPIN/pair_spin_dmi.h | 10 ------ src/SPIN/pair_spin_exchange.h | 10 ------ src/SPIN/pair_spin_me.h | 10 ------ src/SPIN/pair_spin_neel.h | 10 ------ 19 files changed, 107 insertions(+), 110 deletions(-) create mode 100644 examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fcc_cobalt.dat create mode 100644 examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fit.py create mode 100644 examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni2.dat create mode 100644 src/SPIN/README diff --git a/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fcc_cobalt.dat b/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fcc_cobalt.dat new file mode 100644 index 0000000000..dce45c090d --- /dev/null +++ b/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fcc_cobalt.dat @@ -0,0 +1,5 @@ +2.503 0.01476 +3.54 0.001497 +4.33 0.001578 +5.01 -0.001224 +5.597 0.000354 diff --git a/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fit.py b/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fit.py new file mode 100644 index 0000000000..09be6db3e4 --- /dev/null +++ b/examples/SPIN/cobalt_fcc/exchange_fit_fcc_co/exchange_fit.py @@ -0,0 +1,32 @@ +#Program fitting the exchange interaction +#Model curve: Bethe-Slater function +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * + +print("Loop begin") + +#Definition of the Bethe-Slater function +def func(x,a,b,c): + return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2) + +#Exchange coeff table (data to fit) +rdata, Jdata = np.loadtxt('exchange_fcc_cobalt.dat', usecols=(0,1), unpack=True) +plt.plot(rdata, Jdata, 'b-', label='data') + +#Perform the fit +popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.])) +plt.plot(rdata, func(rdata, *popt), 'r--', label='fit') + +#Print the fitted params +print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt)) + +#Ploting the result +plt.xlabel('r_ij') +pylab.xlim([0,6.5]) +plt.ylabel('J_ij') +plt.legend() +plt.show() + +print("Loop end") diff --git a/examples/SPIN/iron/exchange_fit_bcc_iron/exchange_bcc_iron.dat b/examples/SPIN/iron/exchange_fit_bcc_iron/exchange_bcc_iron.dat index 7cfe1cb586..58134f2444 100644 --- a/examples/SPIN/iron/exchange_fit_bcc_iron/exchange_bcc_iron.dat +++ b/examples/SPIN/iron/exchange_fit_bcc_iron/exchange_bcc_iron.dat @@ -1,3 +1,5 @@ 2.4824 0.01948336 2.8665 0.01109 4.0538 -0.0002176 +4.753 -0.001714 +4.965 -0.001986 diff --git a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat index 4e5aa47659..376f6fd162 100644 --- a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat +++ b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni.dat @@ -1,5 +1,5 @@ -2.495 8.3 -3.524 -3.99 -4.31 0.998 -4.99 -0.955 -5.56 0.213 +2.492 0.0028027 +3.524 0.0000816 +4.316 0.0003537 +4.984 0.0001632 +5.572 0.0000408 diff --git a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni2.dat b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni2.dat new file mode 100644 index 0000000000..4e5aa47659 --- /dev/null +++ b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fcc_ni2.dat @@ -0,0 +1,5 @@ +2.495 8.3 +3.524 -3.99 +4.31 0.998 +4.99 -0.955 +5.56 0.213 diff --git a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py index dd07e9f295..4046fa45f7 100644 --- a/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py +++ b/examples/SPIN/nickel/exchange_fit_fcc_ni/exchange_fit.py @@ -16,7 +16,7 @@ rdata, Jdata = np.loadtxt('exchange_fcc_ni.dat', usecols=(0,1), unpack=True) plt.plot(rdata, Jdata, 'b-', label='data') # perform the fit -popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.])) +popt, pcov = curve_fit(func, rdata, Jdata, bounds=([0.0,-1.0,0.0], [100.,5.,5.])) plt.plot(rdata, func(rdata, *popt), 'r--', label='fit') # print the fitted parameters @@ -24,7 +24,8 @@ print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format # ploting the result plt.xlabel('r_ij') -pylab.xlim([0,6.5]) +pylab.xlim([0.0,6.5]) +#pylab.ylim([-2.0,10.0]) plt.ylabel('J_ij') plt.legend() plt.show() diff --git a/src/SPIN/README b/src/SPIN/README new file mode 100644 index 0000000000..e371e39767 --- /dev/null +++ b/src/SPIN/README @@ -0,0 +1,25 @@ +The SPIN package enables coupled spin dynamics and molecular +dynamics simulations. + +The package provides the following features: + +* defining a classical magnetic atomic spin associated to each magnetic +atom in the system +* integrating the equations of motion for the coupled spin-lattice system +* implementing magnetic pair interactions and magnetic forces +* thermostating and applying a transverse damping to the magnetic spins +* computing and outputing magnetic quantities + +The different options provided by this package are explained in the +LAMMPS documentation. + +Once you have successfully built LAMMPS with this package, you can test +it using one of the input files provided from the examples/SPIN dir: + +./lmp_serial < lammps/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp + + +== Credits and license == + +The person who created this package is Julien Tranchida (jtranch at +sandia.gov). You can contact him if you have questions. diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index 4177a4c860..99d4a86189 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -11,16 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. arXiv preprint arXiv:1801.10233. -------------------------------------------------------------------------- */ - #ifdef ATOM_CLASS AtomStyle(spin,AtomVecSpin) diff --git a/src/SPIN/compute_spin.h b/src/SPIN/compute_spin.h index 872694cd89..59f0ce2876 100644 --- a/src/SPIN/compute_spin.h +++ b/src/SPIN/compute_spin.h @@ -11,16 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. arXiv preprint arXiv:1801.10233. -------------------------------------------------------------------------- */ - #ifdef COMPUTE_CLASS ComputeStyle(compute/spin,ComputeSpin) diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index ac7506c4c5..0f90a77c14 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -11,16 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. arXiv preprint arXiv:1801.10233. -------------------------------------------------------------------------- */ - #ifdef FIX_CLASS FixStyle(langevin/spin,FixLangevinSpin) diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 2d3f73cd77..2f13bdd650 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -27,6 +27,7 @@ #include "atom.h" #include "atom_vec.h" +#include "citeme.h" #include "error.h" #include "fix_precession_spin.h" #include "fix_nve_spin.h" @@ -50,6 +51,16 @@ using namespace FixConst; using namespace MathConst; using namespace MathExtra; +static const char cite_fix_nve_spin[] = + "fix nve/spin command:\n\n" + "@article{tranchida2018massively,\n" + "title={Massively parallel symplectic algorithm for coupled magnetic spin " + "dynamics and molecular dynamics},\n" + "author={Tranchida, J and Plimpton, SJ and Thibaudeau, P and Thompson, AP},\n" + "journal={arXiv preprint arXiv:1801.10233},\n" + "year={2018}\n" + "}\n\n"; + enum{NONE}; /* ---------------------------------------------------------------------- */ @@ -60,7 +71,8 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : backward_stacks(NULL), forward_stacks(NULL), pair(NULL), spin_pairs(NULL) { - + if (lmp->citeme) lmp->citeme->add(cite_fix_nve_spin); + if (narg < 4) error->all(FLERR,"Illegal fix/NVE/spin command"); time_integrate = 1; diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 686c391299..c7d88ef605 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -11,16 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. arXiv preprint arXiv:1801.10233. -------------------------------------------------------------------------- */ - #ifdef FIX_CLASS FixStyle(nve/spin,FixNVESpin) diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 5e1047ff67..2a616b61f0 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -11,16 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. arXiv preprint arXiv:1801.10233. -------------------------------------------------------------------------- */ - #ifdef FIX_CLASS FixStyle(precession/spin,FixPrecessionSpin) diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index e71f2eb117..94f8433108 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -11,8 +11,12 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ +#ifdef PAIR_CLASS + PairStyle(pair/spin,PairSpin) +#else + #ifndef LMP_PAIR_SPIN_H #define LMP_PAIR_SPIN_H diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 99b41f77c8..7f07efc9c8 100755 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -101,7 +101,6 @@ void PairSpinDmi::settings(int narg, char **arg) void PairSpinDmi::coeff(int narg, char **arg) { -// const double hbar = force->hplanck/MY_2PI; if (!allocated) allocate(); @@ -130,15 +129,16 @@ void PairSpinDmi::coeff(int narg, char **arg) for (int j = MAX(jlo,i); j <= jhi; j++) { cut_spin_dmi[i][j] = rij; DM[i][j] = dm; - v_dmx[i][j] = dmx; - v_dmy[i][j] = dmy; - v_dmz[i][j] = dmz; + v_dmx[i][j] = dmx * dm; + v_dmy[i][j] = dmy * dm; + v_dmz[i][j] = dmz * dm; setflag[i][j] = 1; count++; } } if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); + } /* ---------------------------------------------------------------------- @@ -351,7 +351,6 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) } - /* ---------------------------------------------------------------------- compute the dmi interaction between spin i and spin j ------------------------------------------------------------------------- */ @@ -368,13 +367,16 @@ void PairSpinDmi::compute_dmi(int i, int j, double rsq, double fmi[3], double sp if (rsq <= local_cut2) { double dmix, dmiy, dmiz; - dmix = DM[itype][jtype] * v_dmx[itype][jtype]; - dmiy = DM[itype][jtype] * v_dmy[itype][jtype]; - dmiz = DM[itype][jtype] * v_dmz[itype][jtype]; + //dmix = DM[itype][jtype] * v_dmx[itype][jtype]; + //dmiy = DM[itype][jtype] * v_dmy[itype][jtype]; + //dmiz = DM[itype][jtype] * v_dmz[itype][jtype]; + dmix = v_dmx[itype][jtype]; + dmiy = v_dmy[itype][jtype]; + dmiz = v_dmz[itype][jtype]; - fmi[0] -= (spj[1]*dmiz - spj[2]*dmiy); - fmi[1] -= (spj[2]*dmix - spj[0]*dmiz); - fmi[2] -= (spj[0]*dmiy - spj[1]*dmix); + fmi[0] += (spj[1]*dmiz - spj[2]*dmiy); + fmi[1] += (spj[2]*dmix - spj[0]*dmiz); + fmi[2] += (spj[0]*dmiy - spj[1]*dmix); } } @@ -390,7 +392,6 @@ void PairSpinDmi::compute_dmi_mech(int i, int j, double fi[3], double spi[3], do fi[2] += 0.0; } - /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index da9f8d1494..fda38b48fd 100755 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -11,16 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. arXiv preprint arXiv:1801.10233. -------------------------------------------------------------------------- */ - #ifdef PAIR_CLASS PairStyle(spin/dmi,PairSpinDmi) diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 66750743bb..07536a18bd 100755 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -11,16 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. arXiv preprint arXiv:1801.10233. -------------------------------------------------------------------------- */ - #ifdef PAIR_CLASS PairStyle(spin/exchange,PairSpinExchange) diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h index 58ea6b3eda..cd1a93ad6e 100755 --- a/src/SPIN/pair_spin_me.h +++ b/src/SPIN/pair_spin_me.h @@ -11,16 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. arXiv preprint arXiv:1801.10233. -------------------------------------------------------------------------- */ - #ifdef PAIR_CLASS PairStyle(spin/me,PairSpinMe) diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index 114e1843de..d59f92df26 100755 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -11,16 +11,6 @@ See the README file in the top-level LAMMPS directory. ------------------------------------------------------------------------- */ -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) - - Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics - and molecular dynamics. arXiv preprint arXiv:1801.10233. -------------------------------------------------------------------------- */ - #ifdef PAIR_CLASS PairStyle(spin/neel,PairSpinNeel) From 75069ec55b7fef73d4444d3e02ddbf9026a161b0 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 26 Apr 2018 12:41:23 -0600 Subject: [PATCH 074/158] Commit JT-1 042618 - new version DMI --- src/SPIN/pair_spin_dmi.cpp | 78 ++++++---- src/SPIN/pair_spin_dmi.h | 5 +- src/SPIN/pair_spin_exchange.cpp | 67 ++++---- src/SPIN/pair_spin_me.cpp | 45 ++++-- src/SPIN/pair_spin_me.h | 3 + src/SPIN/pair_spin_neel.cpp | 267 +++++++++++++++++--------------- src/SPIN/pair_spin_neel.h | 21 ++- 7 files changed, 274 insertions(+), 212 deletions(-) diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 7f07efc9c8..83794a7a9c 100755 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -49,6 +49,7 @@ PairSpinDmi::PairSpinDmi(LAMMPS *lmp) : PairSpin(lmp) { single_enable = 0; no_virial_fdotr_compute = 1; + lattice_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -165,6 +166,16 @@ void PairSpinDmi::init_style() } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); + + // get the lattice_flag from nve/spin + + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { + lockfixnvespin = (FixNVESpin *) modify->fix[i]; + lattice_flag = lockfixnvespin->lattice_flag; + } + } + } /* ---------------------------------------------------------------------- @@ -194,12 +205,13 @@ void *PairSpinDmi::extract(const char *str, int &dim) void PairSpinDmi::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum; + int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl, ecoul; - double xi[3], rij[3]; + double xi[3], rij[3], eij[3]; double spi[3], spj[3]; double fi[3], fmi[3]; - double rsq; + double local_cut2; + double rsq, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; @@ -224,6 +236,7 @@ void PairSpinDmi::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; + itype = type[i]; xi[0] = x[i][0]; xi[1] = x[i][1]; @@ -242,6 +255,7 @@ void PairSpinDmi::compute(int eflag, int vflag) j = jlist[jj]; j &= NEIGHMASK; + jtype = type[j]; spj[0] = sp[j][0]; spj[1] = sp[j][1]; @@ -252,16 +266,27 @@ void PairSpinDmi::compute(int eflag, int vflag) fi[0] = fi[1] = fi[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; rij[0] = rij[1] = rij[2] = 0.0; + eij[0] = eij[1] = eij[2] = 0.0; rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - + inorm = 1.0/sqrt(rsq); + eij[0] = rij[0]*inorm; + eij[1] = rij[1]*inorm; + eij[2] = rij[2]*inorm; + + local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; + // compute magnetic and mechanical components of soc_dmi - compute_dmi(i,j,rsq,fmi,spi,spj); - compute_dmi_mech(i,j,fi,spi,spj); + if (rsq <= local_cut2) { + compute_dmi(i,j,rsq,eij,fmi,spi,spj); + if (lattice_flag) { + compute_dmi_mech(i,j,fi,spi,spj); + } + } f[i][0] += fi[0]; f[i][1] += fi[1]; @@ -300,15 +325,16 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) int *type = atom->type; double **x = atom->x; double **sp = atom->sp; + double local_cut2; - double xi[3], rij[3]; + double xi[3], rij[3], eij[3]; double spi[3], spj[3]; int iexchange, idmi, ineel, ime; int i,j,jj,inum,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; - double rsq, rd, inorm; + double rsq, inorm; inum = list->inum; ilist = list->ilist; @@ -316,6 +342,7 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) firstneigh = list->firstneigh; i = ilist[ii]; + itype = type[i]; spi[0] = sp[i][0]; spi[1] = sp[i][1]; @@ -332,7 +359,6 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) j = jlist[jj]; j &= NEIGHMASK; - itype = type[ii]; jtype = type[j]; spj[0] = sp[j][0]; @@ -344,8 +370,15 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); + eij[0] = rij[0]*inorm; + eij[1] = rij[1]*inorm; + eij[2] = rij[2]*inorm; - compute_dmi(i,j,rsq,fmi,spi,spj); + local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; + + if (rsq <= local_cut2) { + compute_dmi(i,j,rsq,eij,fmi,spi,spj); + } } @@ -355,30 +388,21 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) compute the dmi interaction between spin i and spin j ------------------------------------------------------------------------- */ -void PairSpinDmi::compute_dmi(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3]) +void PairSpinDmi::compute_dmi(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; + double dmix, dmiy, dmiz; itype = type[i]; jtype = type[j]; - double local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; + dmix = eij[1]*v_dmz[itype][jtype] - eij[2]*v_dmy[itype][jtype]; + dmiy = eij[2]*v_dmx[itype][jtype] - eij[2]*v_dmz[itype][jtype]; + dmiz = eij[0]*v_dmy[itype][jtype] - eij[1]*v_dmx[itype][jtype]; - if (rsq <= local_cut2) { - double dmix, dmiy, dmiz; - - //dmix = DM[itype][jtype] * v_dmx[itype][jtype]; - //dmiy = DM[itype][jtype] * v_dmy[itype][jtype]; - //dmiz = DM[itype][jtype] * v_dmz[itype][jtype]; - dmix = v_dmx[itype][jtype]; - dmiy = v_dmy[itype][jtype]; - dmiz = v_dmz[itype][jtype]; - - fmi[0] += (spj[1]*dmiz - spj[2]*dmiy); - fmi[1] += (spj[2]*dmix - spj[0]*dmiz); - fmi[2] += (spj[0]*dmiy - spj[1]*dmix); - - } + fmi[0] += (spj[1]*dmiz - spj[2]*dmiy); + fmi[1] += (spj[2]*dmix - spj[0]*dmiz); + fmi[2] += (spj[0]*dmiy - spj[1]*dmix); } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index fda38b48fd..108acf21e7 100755 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -37,7 +37,7 @@ class PairSpinDmi : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_dmi(int, int, double, double *, double *, double *); + void compute_dmi(int, int, double, double *, double *, double *, double *); void compute_dmi_mech(int, int, double *, double *, double *); void write_restart(FILE *); @@ -52,6 +52,9 @@ class PairSpinDmi : public PairSpin { double **v_dmx, **v_dmy, **v_dmz; // dmi direction double **cut_spin_dmi; // cutoff distance dmi + int lattice_flag; // flag for mech force computation + class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups + void allocate(); }; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 145d49fe85..4ff5ccb2d4 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -204,16 +204,15 @@ void PairSpinExchange::compute(int eflag, int vflag) int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl,ecoul; double xi[3], rij[3], eij[3]; + double spi[3], spj[3]; double fi[3], fmi[3]; - double cut_ex_2,cut_spin_exchange_global2; + double local_cut2; double rsq, inorm; int *ilist,*jlist,*numneigh,**firstneigh; - double spi[3],spj[3]; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - cut_spin_exchange_global2 = cut_spin_exchange_global*cut_spin_exchange_global; double **x = atom->x; double **f = atom->f; @@ -268,10 +267,11 @@ void PairSpinExchange::compute(int eflag, int vflag) eij[1] = inorm*rij[1]; eij[2] = inorm*rij[2]; - cut_ex_2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; // compute exchange interaction - if (rsq <= cut_ex_2) { + + if (rsq <= local_cut2) { compute_exchange(i,j,rsq,fmi,spi,spj); if (lattice_flag) { compute_exchange_mech(i,j,rsq,eij,fi,spi,spj); @@ -285,7 +285,6 @@ void PairSpinExchange::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - // check newton pair => see if needs correction if (newton_pair || j < nlocal) { f[j][0] -= fi[0]; f[j][1] -= fi[1]; @@ -293,7 +292,7 @@ void PairSpinExchange::compute(int eflag, int vflag) } if (eflag) { - if (rsq <= cut_ex_2) { + if (rsq <= local_cut2) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= hbar; } @@ -375,31 +374,25 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) } /* ---------------------------------------------------------------------- - compute the magnetic exchange interaction between spin i and spin j + compute exchange interaction between spins i and j ------------------------------------------------------------------------- */ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; + double Jex, ra; itype = type[i]; jtype = type[j]; - - double local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; - - if (rsq <= local_cut2) { - double Jex, ra; - ra = rsq/J3[itype][jtype]/J3[itype][jtype]; - Jex = 4.0*J1_mag[itype][jtype]*ra; - Jex *= (1.0-J2[itype][jtype]*ra); - Jex *= exp(-ra); - - fmi[0] += Jex*spj[0]; - fmi[1] += Jex*spj[1]; - fmi[2] += Jex*spj[2]; + ra = rsq/J3[itype][jtype]/J3[itype][jtype]; + Jex = 4.0*J1_mag[itype][jtype]*ra; + Jex *= (1.0-J2[itype][jtype]*ra); + Jex *= exp(-ra); - } + fmi[0] += Jex*spj[0]; + fmi[1] += Jex*spj[1]; + fmi[2] += Jex*spj[2]; } /* ---------------------------------------------------------------------- @@ -410,29 +403,23 @@ void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double ri { int *type = atom->type; int itype, jtype; + double Jex, Jex_mech, ra, rr, iJ3; itype = type[i]; jtype = type[j]; - - double local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; + + Jex = J1_mech[itype][jtype]; + iJ3 = 1.0/(J3[itype][jtype]*J3[itype][jtype]); - if (rsq <= local_cut2) { - double Jex, Jex_mech, ra, rr, iJ3; - Jex = J1_mech[itype][jtype]; - iJ3 = 1.0/(J3[itype][jtype]*J3[itype][jtype]); + ra = rsq*iJ3; + rr = sqrt(rsq)*iJ3; - ra = rsq*iJ3; - rr = sqrt(rsq)*iJ3; + Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); + Jex_mech *= 8.0*Jex*rr*exp(-ra); + Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); - Jex_mech *= 8.0*Jex*rr*exp(-ra); - Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); - - fi[0] -= Jex_mech*rij[0]; - fi[1] -= Jex_mech*rij[1]; - fi[2] -= Jex_mech*rij[2]; - - } - + fi[0] -= Jex_mech*rij[0]; + fi[1] -= Jex_mech*rij[1]; + fi[2] -= Jex_mech*rij[2]; } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp index ee32127c23..a7072a9cd2 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_me.cpp @@ -49,6 +49,7 @@ PairSpinMe::PairSpinMe(LAMMPS *lmp) : PairSpin(lmp) { single_enable = 0; no_virial_fdotr_compute = 1; + lattice_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -163,6 +164,16 @@ void PairSpinMe::init_style() } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); + + // get the lattice_flag from nve/spin + + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { + lockfixnvespin = (FixNVESpin *) modify->fix[i]; + lattice_flag = lockfixnvespin->lattice_flag; + } + } + } /* ---------------------------------------------------------------------- @@ -195,11 +206,12 @@ void PairSpinMe::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl, ecoul; - double xi[3], rij[3]; + double xi[3], rij[3], eij[3]; double spi[3], spj[3]; double fi[3], fj[3]; double fmi[3], fmj[3]; - double rsq, rd, inorm; + double local_cut2; + double rsq, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; @@ -224,6 +236,8 @@ void PairSpinMe::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; + itype = type[i]; + xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -256,17 +270,22 @@ void PairSpinMe::compute(int eflag, int vflag) rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); - rij[0] *= inorm; - rij[1] *= inorm; - rij[2] *= inorm; + eij[0] *= inorm; + eij[1] *= inorm; + eij[2] *= inorm; - itype = type[i]; jtype = type[j]; + local_cut2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; + // compute me interaction - compute_me(i,j,rsq,rij,fmi,spi,spj); - compute_me_mech(i,j,fi,spi,spj); + if (rsq <= local_cut2) { + compute_me(i,j,rsq,eij,fmi,spi,spj); + if (lattice_flag) { + compute_me_mech(i,j,fi,spi,spj); + } + } f[i][0] += fi[0]; f[i][1] += fi[1]; @@ -305,6 +324,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) int *type = atom->type; double **x = atom->x; double **sp = atom->sp; + double local_cut2; double xi[3], rij[3], eij[3]; double spi[3], spj[3]; @@ -313,7 +333,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) int i,j,jj,inum,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; - double rsq, rd, inorm; + double rsq, inorm; inum = list->inum; ilist = list->ilist; @@ -321,6 +341,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) firstneigh = list->firstneigh; i = ilist[ii]; + itype = type[i]; spi[0] = sp[i][0]; spi[1] = sp[i][1]; @@ -339,8 +360,8 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) j = jlist[jj]; j &= NEIGHMASK; - itype = type[ii]; jtype = type[j]; + local_cut2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; spj[0] = sp[j][0]; spj[1] = sp[j][1]; @@ -355,7 +376,9 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) eij[1] = inorm*rij[1]; eij[2] = inorm*rij[2]; - compute_me(i,j,rsq,eij,fmi,spi,spj); + if (rsq <= local_cut2) { + compute_me(i,j,rsq,eij,fmi,spi,spj); + } } } diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h index cd1a93ad6e..7875461166 100755 --- a/src/SPIN/pair_spin_me.h +++ b/src/SPIN/pair_spin_me.h @@ -52,6 +52,9 @@ class PairSpinMe : public PairSpin { double **v_mex, **v_mey, **v_mez; // me direction double **cut_spin_me; // me cutoff distance + int lattice_flag; // flag for mech force computation + class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups + void allocate(); }; diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index a34931af85..d44ce20518 100755 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -50,6 +50,7 @@ PairSpinNeel::PairSpinNeel(LAMMPS *lmp) : PairSpin(lmp) { single_enable = 0; no_virial_fdotr_compute = 1; + lattice_flag = 0; } /* ---------------------------------------------------------------------- */ @@ -174,6 +175,16 @@ void PairSpinNeel::init_style() } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); + + // get the lattice_flag from nve/spin + + for (int i = 0; i < modify->nfix; i++) { + if (strcmp(modify->fix[i]->style,"nve/spin") == 0) { + lockfixnvespin = (FixNVESpin *) modify->fix[i]; + lattice_flag = lockfixnvespin->lattice_flag; + } + } + } /* ---------------------------------------------------------------------- @@ -208,7 +219,8 @@ void PairSpinNeel::compute(int eflag, int vflag) double xi[3], rij[3], eij[3]; double spi[3], spj[3]; double fi[3], fmi[3]; - double rsq, rd, inorm; + double local_cut2; + double rsq, inorm; int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; @@ -228,7 +240,7 @@ void PairSpinNeel::compute(int eflag, int vflag) numneigh = list->numneigh; firstneigh = list->firstneigh; - // pair spin computations + // computation of the neel interaction // loop over atoms and their neighbors for (ii = 0; ii < inum; ii++) { @@ -270,10 +282,16 @@ void PairSpinNeel::compute(int eflag, int vflag) itype = type[i]; jtype = type[j]; + local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; + // compute magnetic and mechanical components of soc_neel - compute_neel(i,j,rsq,eij,fmi,spi,spj); - compute_neel_mech(i,j,rsq,eij,fi,spi,spj); + if (rsq <= local_cut2) { + compute_neel(i,j,rsq,eij,fmi,spi,spj); + if (lattice_flag) { + compute_neel_mech(i,j,rsq,eij,fi,spi,spj); + } + } f[i][0] += fi[0]; f[i][1] += fi[1]; @@ -307,11 +325,11 @@ void PairSpinNeel::compute(int eflag, int vflag) void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) { - const int nlocal = atom->nlocal; int *type = atom->type; double **x = atom->x; double **sp = atom->sp; + double local_cut2; double xi[3], rij[3], eij[3]; double spi[3], spj[3]; @@ -328,6 +346,7 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) firstneigh = list->firstneigh; i = ilist[ii]; + itype = type[i]; spi[0] = sp[i][0]; spi[1] = sp[i][1]; @@ -346,9 +365,10 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) j = jlist[jj]; j &= NEIGHMASK; - itype = type[ii]; jtype = type[j]; + local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; + spj[0] = sp[j][0]; spj[1] = sp[j][1]; spj[2] = sp[j][2]; @@ -359,7 +379,9 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); - compute_neel(i,j,rsq,eij,fmi,spi,spj); + if (rsq <= local_cut2) { + compute_neel(i,j,rsq,eij,fmi,spi,spj); + } } } @@ -373,67 +395,64 @@ void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double itype = type[i]; jtype = type[j]; - double local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; + double gij, q1ij, q2ij, ra; + double pdx, pdy, pdz; + double pq1x, pq1y, pq1z; + double pq2x, pq2y, pq2z; - if (rsq <= local_cut2) { - double gij, q1ij, q2ij, ra; - double pdx, pdy, pdz; - double pq1x, pq1y, pq1z; - double pq2x, pq2y, pq2z; + // pseudo-dipolar component + + ra = rsq/g3[itype][jtype]/g3[itype][jtype]; + gij = 4.0*g1[itype][jtype]*ra; + gij *= (1.0-g2[itype][jtype]*ra); + gij *= exp(-ra); - // pseudo-dipolar component - ra = rsq/g3[itype][jtype]/g3[itype][jtype]; - gij = 4.0*g1[itype][jtype]*ra; - gij *= (1.0-g2[itype][jtype]*ra); - gij *= exp(-ra); + double scalar_eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2]; + double scalar_eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2]; + double scalar_si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; - double scalar_eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2]; - double scalar_eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2]; - double scalar_si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; + double gij_eij_sj = gij*scalar_eij_sj; + double gij_3 = gij/3.0; + pdx = gij_eij_sj*eij[0] - gij_3*spj[0]; + pdy = gij_eij_sj*eij[1] - gij_3*spj[1]; + pdz = gij_eij_sj*eij[2] - gij_3*spj[2]; - double gij_eij_sj = gij*scalar_eij_sj; - double gij_3 = gij/3.0; - pdx = gij_eij_sj*eij[0] - gij_3*spj[0]; - pdy = gij_eij_sj*eij[1] - gij_3*spj[1]; - pdz = gij_eij_sj*eij[2] - gij_3*spj[2]; + // pseudo-quadrupolar component - // pseudo-quadrupolar component - ra = rsq/q3[itype][jtype]/q3[itype][jtype]; - q1ij = 4.0*q1[itype][jtype]*ra; - q1ij *= (1.0-q2[itype][jtype]*ra); - q1ij *= exp(-ra); - q2ij = (-2.0*q1ij/9.0); + ra = rsq/q3[itype][jtype]/q3[itype][jtype]; + q1ij = 4.0*q1[itype][jtype]*ra; + q1ij *= (1.0-q2[itype][jtype]*ra); + q1ij *= exp(-ra); + q2ij = (-2.0*q1ij/9.0); - double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; - pq1x = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[0]/3.0; - pq1y = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[1]/3.0; - pq1z = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[2]/3.0; + double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; + pq1x = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[0]/3.0; + pq1y = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[1]/3.0; + pq1z = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[2]/3.0; - double pqt1 = (scalar_eij_sj*scalar_eij_sj-scalar_si_sj/3.0); - pq1x += pqt1*(2.0*scalar_eij_si*eij[0] - spj[0]/3.0); - pq1y += pqt1*(2.0*scalar_eij_si*eij[1] - spj[1]/3.0); - pq1z += pqt1*(2.0*scalar_eij_si*eij[2] - spj[2]/3.0); + double pqt1 = (scalar_eij_sj*scalar_eij_sj-scalar_si_sj/3.0); + pq1x += pqt1*(2.0*scalar_eij_si*eij[0] - spj[0]/3.0); + pq1y += pqt1*(2.0*scalar_eij_si*eij[1] - spj[1]/3.0); + pq1z += pqt1*(2.0*scalar_eij_si*eij[2] - spj[2]/3.0); - pq1x *= q1ij; - pq1y *= q1ij; - pq1z *= q1ij; + pq1x *= q1ij; + pq1y *= q1ij; + pq1z *= q1ij; - double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; - pq2x = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[0] + scalar_eij_sj_3*eij[0]; - pq2y = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[1] + scalar_eij_sj_3*eij[1]; - pq2z = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[2] + scalar_eij_sj_3*eij[2]; + double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; + pq2x = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[0] + scalar_eij_sj_3*eij[0]; + pq2y = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[1] + scalar_eij_sj_3*eij[1]; + pq2z = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[2] + scalar_eij_sj_3*eij[2]; - pq2x *= q2ij; - pq2y *= q2ij; - pq2z *= q2ij; + pq2x *= q2ij; + pq2y *= q2ij; + pq2z *= q2ij; - // summing three contributions - fmi[0] += (pdx + pq1x + pq2x); - fmi[1] += (pdy + pq1y + pq2y); - fmi[2] += (pdz + pq1z + pq2z); - - } + // adding three contributions + fmi[0] += (pdx + pq1x + pq2x); + fmi[1] += (pdy + pq1y + pq2y); + fmi[2] += (pdz + pq1z + pq2z); } /* ---------------------------------------------------------------------- */ @@ -445,9 +464,6 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do itype = type[i]; jtype = type[j]; - double local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; - - if (rsq <= local_cut2) { double g_mech, gij, dgij; double q_mech, q1ij, dq1ij; double q2ij, dq2ij; @@ -463,6 +479,7 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do double scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; // pseudo-dipolar component + g_mech = g1_mech[itype][jtype]; ig3 = 1.0/(g3[itype][jtype]*g3[itype][jtype]); @@ -485,6 +502,7 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do pdz = -(pdt1*eij[2] + pdt2*spi[2] + pdt3*spj[2]); // pseudo-quadrupolar component + q_mech = q1_mech[itype][jtype]; iq3 = 1.0/(q3[itype][jtype]*q3[itype][jtype]); @@ -500,73 +518,72 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do dq1ij *= 8.0*q_mech*rr*exp(-ra); dq2ij = -2.0*dq1ij/9.0; - double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; - double scalar_eij_sj_2 = scalar_eij_sj*scalar_eij_sj; - double pqt1 = scalar_eij_si_2 - scalar_si_sj/3.0; - double pqt2 = scalar_eij_sj_2 - scalar_si_sj/3.0; - pq1x = dq1ij * pqt1 * pqt2 * eij[0]; - pq1y = dq1ij * pqt1 * pqt2 * eij[1]; - pq1z = dq1ij * pqt1 * pqt2 * eij[2]; - - double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; - double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; - double scalar_si_sj_2 = scalar_si_sj*scalar_si_sj; - /* double pqt3 = 2.0*scalar_eij_si*scalar_eij_sj_3/drij; - double pqt4 = 2.0*scalar_eij_sj*scalar_eij_si_3/drij; - double pqt5 = -2.0*scalar_si_sj*scalar_eij_si/(3.0*drij); - double pqt6 = -2.0*scalar_si_sj*scalar_eij_sj/(3.0*drij); - // pq1x += q1ij*(spi[0]*(pqt3+pqt6) + spj[0]*(pqt4+)); - pq1x += q1ij*(pqt3*spi[0]+pqt4*spj[0]+pqt5*spi[0]+pqt6*spi[0]); - pq1y += q1ij*(pqt3*spi[1]+pqt4*spj[1]+pqt5*spi[1]+pqt6*spj[1]); - pq1z += q1ij*(pqt3*spi[2]+pqt4*spj[2]+pqt5*spi[2]+pqt6*spj[2]); - */ - double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij; - double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij; - pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]); - pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]); - pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]); - double pqt7 = 4.0*scalar_eij_si_2*scalar_eij_sj_2/drij; - double pqt8 = 2.0*scalar_si_sj_2*scalar_eij_sj/(3.0*drij); - double pqt9 = 2.0*scalar_si_sj_2*scalar_eij_si/(3.0*drij); - pq1x -= q1ij*(pqt7 + pqt8 + pqt9)*eij[0]; - pq1y -= q1ij*(pqt7 + pqt8 + pqt9)*eij[1]; - pq1z -= q1ij*(pqt7 + pqt8 + pqt9)*eij[2]; - - /* - double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij; - double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij; - pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]); - pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]); - pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]); - */ - - //double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; - //double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; - double pqt10 = scalar_eij_sj*scalar_eij_si_3; - double pqt11 = scalar_eij_si*scalar_eij_sj_3; - pq2x = dq2ij*(pqt10 + pqt11)*eij[0]; - pq2y = dq2ij*(pqt10 + pqt11)*eij[1]; - pq2z = dq2ij*(pqt10 + pqt11)*eij[2]; - - double pqt12 = scalar_eij_si_3/drij; - double pqt13 = scalar_eij_sj_3/drij; - double pqt14 = 3.0*scalar_eij_sj*scalar_eij_si_2/drij; - double pqt15 = 3.0*scalar_eij_si*scalar_eij_sj_2/drij; - pq2x += q2ij*((pqt12+pqt15)*spj[0]+(pqt13+pqt14)*spi[0]); - pq2y += q2ij*((pqt12+pqt15)*spj[1]+(pqt13+pqt14)*spi[1]); - pq2z += q2ij*((pqt12+pqt15)*spj[2]+(pqt13+pqt14)*spi[2]); - double pqt16 = 4.0*scalar_eij_sj*scalar_eij_si_3/drij; - double pqt17 = 4.0*scalar_eij_si*scalar_eij_sj_3/drij; - pq2x -= q2ij*(pqt16 + pqt17)*eij[0]; - pq2y -= q2ij*(pqt16 + pqt17)*eij[1]; - pq2z -= q2ij*(pqt16 + pqt17)*eij[2]; - - fi[0] = pdx + pq1x + pq2x; - fi[2] = pdy + pq1y + pq2y; - fi[3] = pdz + pq1z + pq2z; - - } + double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; + double scalar_eij_sj_2 = scalar_eij_sj*scalar_eij_sj; + double pqt1 = scalar_eij_si_2 - scalar_si_sj/3.0; + double pqt2 = scalar_eij_sj_2 - scalar_si_sj/3.0; + pq1x = dq1ij * pqt1 * pqt2 * eij[0]; + pq1y = dq1ij * pqt1 * pqt2 * eij[1]; + pq1z = dq1ij * pqt1 * pqt2 * eij[2]; + double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; + double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; + double scalar_si_sj_2 = scalar_si_sj*scalar_si_sj; +/* double pqt3 = 2.0*scalar_eij_si*scalar_eij_sj_3/drij; + double pqt4 = 2.0*scalar_eij_sj*scalar_eij_si_3/drij; + double pqt5 = -2.0*scalar_si_sj*scalar_eij_si/(3.0*drij); + double pqt6 = -2.0*scalar_si_sj*scalar_eij_sj/(3.0*drij); +// pq1x += q1ij*(spi[0]*(pqt3+pqt6) + spj[0]*(pqt4+)); + pq1x += q1ij*(pqt3*spi[0]+pqt4*spj[0]+pqt5*spi[0]+pqt6*spi[0]); + pq1y += q1ij*(pqt3*spi[1]+pqt4*spj[1]+pqt5*spi[1]+pqt6*spj[1]); + pq1z += q1ij*(pqt3*spi[2]+pqt4*spj[2]+pqt5*spi[2]+pqt6*spj[2]); +*/ + double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij; + double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij; + pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]); + pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]); + pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]); + double pqt7 = 4.0*scalar_eij_si_2*scalar_eij_sj_2/drij; + double pqt8 = 2.0*scalar_si_sj_2*scalar_eij_sj/(3.0*drij); + double pqt9 = 2.0*scalar_si_sj_2*scalar_eij_si/(3.0*drij); + pq1x -= q1ij*(pqt7 + pqt8 + pqt9)*eij[0]; + pq1y -= q1ij*(pqt7 + pqt8 + pqt9)*eij[1]; + pq1z -= q1ij*(pqt7 + pqt8 + pqt9)*eij[2]; + +/* + double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij; + double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij; + pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]); + pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]); + pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]); +*/ + + //double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; + //double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; + double pqt10 = scalar_eij_sj*scalar_eij_si_3; + double pqt11 = scalar_eij_si*scalar_eij_sj_3; + pq2x = dq2ij*(pqt10 + pqt11)*eij[0]; + pq2y = dq2ij*(pqt10 + pqt11)*eij[1]; + pq2z = dq2ij*(pqt10 + pqt11)*eij[2]; + + double pqt12 = scalar_eij_si_3/drij; + double pqt13 = scalar_eij_sj_3/drij; + double pqt14 = 3.0*scalar_eij_sj*scalar_eij_si_2/drij; + double pqt15 = 3.0*scalar_eij_si*scalar_eij_sj_2/drij; + pq2x += q2ij*((pqt12+pqt15)*spj[0]+(pqt13+pqt14)*spi[0]); + pq2y += q2ij*((pqt12+pqt15)*spj[1]+(pqt13+pqt14)*spi[1]); + pq2z += q2ij*((pqt12+pqt15)*spj[2]+(pqt13+pqt14)*spi[2]); + double pqt16 = 4.0*scalar_eij_sj*scalar_eij_si_3/drij; + double pqt17 = 4.0*scalar_eij_si*scalar_eij_sj_3/drij; + pq2x -= q2ij*(pqt16 + pqt17)*eij[0]; + pq2y -= q2ij*(pqt16 + pqt17)*eij[1]; + pq2z -= q2ij*(pqt16 + pqt17)*eij[2]; + + // adding three contributions + + fi[0] = pdx + pq1x + pq2x; + fi[2] = pdy + pq1y + pq2y; + fi[3] = pdz + pq1z + pq2z; } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index d59f92df26..e1973d35b6 100755 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -45,16 +45,21 @@ class PairSpinNeel : public PairSpin { void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_neel_global; // global neel cutoff distance + double cut_spin_neel_global; // global neel cutoff distance protected: - // pseudo-dipolar coeff. - double **g1, **g1_mech; // exchange coeffs gij - double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang - // pseudo-quadrupolar coeff. - double **q1, **q1_mech; // exchange coeffs qij - double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang - double **cut_spin_neel; // cutoff distance exchange + + // pseudo-dipolar and pseudo-quadrupolar coeff. + + double **g1, **g1_mech; // exchange coeffs gij + double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang + double **q1, **q1_mech; // exchange coeffs qij + double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang + double **cut_spin_neel; // cutoff distance exchange + + int lattice_flag; // flag for mech force computation + class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups + void allocate(); }; From eaaad3f6d59dee5db65699b2cc29b22efe5d1be3 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 26 Apr 2018 15:48:34 -0600 Subject: [PATCH 075/158] Commit JT-2 042618 - commit after after rebase - some #include were needed --- src/SPIN/fix_nve_spin.cpp | 2 ++ src/SPIN/pair_spin_dmi.cpp | 1 + src/SPIN/pair_spin_exchange.cpp | 1 + src/SPIN/pair_spin_me.cpp | 1 + src/SPIN/pair_spin_neel.cpp | 1 + 5 files changed, 6 insertions(+) diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 2f13bdd650..d94103dd7f 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -28,6 +28,8 @@ #include "atom.h" #include "atom_vec.h" #include "citeme.h" +#include "comm.h" +#include "domain.h" #include "error.h" #include "fix_precession_spin.h" #include "fix_nve_spin.h" diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 83794a7a9c..8e1b961794 100755 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -37,6 +37,7 @@ #include "neigh_request.h" #include "math_const.h" #include "memory.h" +#include "modify.h" #include "pair_spin_dmi.h" #include "update.h" diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 4ff5ccb2d4..04504cfe12 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -37,6 +37,7 @@ #include "neigh_request.h" #include "math_const.h" #include "memory.h" +#include "modify.h" #include "pair_spin_exchange.h" #include "update.h" diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp index a7072a9cd2..f01fd23dd5 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_me.cpp @@ -37,6 +37,7 @@ #include "neigh_request.h" #include "math_const.h" #include "memory.h" +#include "modify.h" #include "pair_spin_me.h" #include "update.h" diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index d44ce20518..fdb95a3fc3 100755 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -38,6 +38,7 @@ #include "neigh_request.h" #include "math_const.h" #include "memory.h" +#include "modify.h" #include "pair_spin_neel.h" #include "update.h" From 437e854741d48e0204ab5f2a848313b46bad33b0 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 11 May 2018 15:24:26 -0600 Subject: [PATCH 076/158] Commit JT 051118 before CEA --- examples/SPIN/read_restart/in.spin.read_data | 70 +------------------ examples/SPIN/read_restart/in.spin.restart | 6 +- .../SPIN/read_restart/in.spin.write_restart | 4 +- src/SPIN/compute_spin.cpp | 5 +- src/SPIN/fix_langevin_spin.cpp | 1 - src/SPIN/fix_nve_spin.cpp | 18 +---- src/SPIN/fix_nve_spin.h | 8 +-- src/SPIN/fix_precession_spin.cpp | 1 - src/SPIN/pair_spin_dmi.cpp | 22 ++---- src/SPIN/pair_spin_dmi.h | 4 +- src/SPIN/pair_spin_exchange.cpp | 19 ++--- src/SPIN/pair_spin_exchange.h | 2 +- src/SPIN/pair_spin_me.cpp | 18 ++--- src/SPIN/pair_spin_me.h | 2 +- src/SPIN/pair_spin_neel.cpp | 10 +-- 15 files changed, 42 insertions(+), 148 deletions(-) diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 7a3b1d0913..1cb99e2c6e 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,6 +1,3 @@ -<<<<<<< HEAD -<<<<<<< HEAD -# start a spin-lattice simulation from a data file clear units metal dimension 3 @@ -10,36 +7,13 @@ atom_style spin # necessary for the serial algorithm (sametag) atom_modify map array - read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data -======= -======= -# start a spin-lattice simulation from a data file ->>>>>>> Commit modifs before release 1 (03/26/18) -clear -units metal -dimension 3 -boundary p p p - -atom_style spin - -# necessary for the serial algorithm (sametag) -atom_modify map array - -<<<<<<< HEAD ->>>>>>> Commit before meeting 032218 -======= -read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data ->>>>>>> Commit modifs before release 1 (03/26/18) mass 1 58.93 -# define magneto-mechanical potentials and forces -<<<<<<< HEAD -<<<<<<< HEAD -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 1.0 bin neigh_modify every 1 check no delay 0 @@ -51,32 +25,6 @@ fix 3 all nve/spin lattice yes timestep 0.0001 # define outputs and computes -======= -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 -======= -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 ->>>>>>> Commit modifs before release 1 (03/26/18) - -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 - -fix 3 all nve/spin lattice yes -timestep 0.0001 - -<<<<<<< HEAD -# define outputs ->>>>>>> Commit before meeting 032218 -======= -# define outputs and computes ->>>>>>> Commit modifs before release 1 (03/26/18) compute out_mag all compute/spin compute out_pe all pe @@ -92,21 +40,7 @@ thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g -<<<<<<< HEAD -<<<<<<< HEAD compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] run 100 -======= -dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz - -run 10000 ->>>>>>> Commit before meeting 032218 -======= -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] - -run 100 ->>>>>>> Commit modifs before release 1 (03/26/18) - diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index 5970953b30..371e48a946 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -13,7 +13,7 @@ lattice fcc 3.54 region box block 0.0 5.0 0.0 5.0 0.0 5.0 create_box 1 box -read_dump ../examples/SPIN/Norm_randXY_8x8x32.dump 0 x y z box yes +read_dump ../examples/SPIN/read_restart/Norm_randXY_8x8x32.dump 0 x y z box yes create_atoms 1 box @@ -27,9 +27,9 @@ velocity all create 200 4928459 rot yes dist gaussian # define magneto-mechanical potentials and forces -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 1.0 bin neigh_modify every 1 check no delay 0 diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart index 2b2e9e0622..6848da0154 100644 --- a/examples/SPIN/read_restart/in.spin.write_restart +++ b/examples/SPIN/read_restart/in.spin.write_restart @@ -22,9 +22,9 @@ mass 1 58.93 set group all spin/random 31 1.72 velocity all create 100 4928459 rot yes dist gaussian -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 3d5de8fb03..ab3bab2487 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -74,7 +74,7 @@ void ComputeSpin::init() void ComputeSpin::compute_vector() { - int i, index; + int i; int countsp, countsptot; double mag[4], magtot[4]; double magenergy, magenergytot; @@ -92,10 +92,7 @@ void ComputeSpin::compute_vector() tempdenom = tempdenomtot = 0.0; spintemperature = 0.0; - double **x = atom->x; int *mask = atom->mask; - int *type = atom->type; - imageint *image = atom->image; double **sp = atom->sp; double **fm = atom->fm; double tx,ty,tz; diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index aa017a12b8..c7f75b0cd4 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -117,7 +117,6 @@ void FixLangevinSpin::init() { // fix_langevin_spin has to be the last defined fix - int after = 0; int flag_force = 0; int flag_lang = 0; for (int i = 0; i < modify->nfix; i++) { diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index d94103dd7f..7eafc92dfd 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -258,14 +258,11 @@ void FixNVESpin::init() void FixNVESpin::initial_integrate(int vflag) { - double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy; - double spi[3], fmi[3]; + double dtfm; double **x = atom->x; double **v = atom->v; double **f = atom->f; - double **sp = atom->sp; - double **fm = atom->fm; double *rmass = atom->rmass; double *mass = atom->mass; int nlocal = atom->nlocal; @@ -422,17 +419,11 @@ void FixNVESpin::pre_neighbor() void FixNVESpin::ComputeInteractionsSpin(int i) { - const int nlocal = atom->nlocal; double spi[3], fmi[3]; double **sp = atom->sp; double **fm = atom->fm; - int eflag = 1; - int vflag = 0; - - int pair_compute_flag = 1; - // force computation for spin i spi[0] = sp[i][0]; @@ -564,13 +555,12 @@ void FixNVESpin::AdvanceSingleSpin(int i) int *sametag = atom->sametag; double **sp = atom->sp; double **fm = atom->fm; - double dtfm,msq,scale,fm2,fmsq,sp2,spsq,energy,dts2; + double msq,scale,fm2,energy,dts2; double cp[3],g[3]; cp[0] = cp[1] = cp[2] = 0.0; g[0] = g[1] = g[2] = 0.0; fm2 = (fm[i][0]*fm[i][0])+(fm[i][1]*fm[i][1])+(fm[i][2]*fm[i][2]); - fmsq = sqrt(fm2); energy = (sp[i][0]*fm[i][0])+(sp[i][1]*fm[i][1])+(sp[i][2]*fm[i][2]); dts2 = dts*dts; @@ -622,10 +612,8 @@ void FixNVESpin::AdvanceSingleSpin(int i) void FixNVESpin::final_integrate() { - double dtfm,msq,scale,fm2,fmsq,energy; - double cp[3],g[3]; + double dtfm; - double **x = atom->x; double **v = atom->v; double **f = atom->f; double *rmass = atom->rmass; diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index c7d88ef605..70781c6d8c 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -80,10 +80,10 @@ friend class PairSpin; // stacking variables for sectoring algorithm - int *stack_head; // index of first atom in backward_stacks - int *stack_foot; // index of first atom in forward_stacks - int *backward_stacks; // index of next atom in backward stack - int *forward_stacks; // index of next atom in forward stack + int *stack_head; // index of first atom in backward_stacks + int *stack_foot; // index of first atom in forward_stacks + int *backward_stacks; // index of next atom in backward stack + int *forward_stacks; // index of next atom in forward stack }; diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 67984a6009..4ee5e87540 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -183,7 +183,6 @@ void FixPrecessionSpin::post_force(int vflag) double **fm = atom->fm; double spi[3], fmi[3]; const int nlocal = atom->nlocal; - double scalar; eflag = 0; emag = 0.0; diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 8e1b961794..c89ddd085a 100755 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -283,9 +283,9 @@ void PairSpinDmi::compute(int eflag, int vflag) // compute magnetic and mechanical components of soc_dmi if (rsq <= local_cut2) { - compute_dmi(i,j,rsq,eij,fmi,spi,spj); + compute_dmi(i,j,eij,fmi,spj); if (lattice_flag) { - compute_dmi_mech(i,j,fi,spi,spj); + compute_dmi_mech(fi); } } @@ -321,33 +321,25 @@ void PairSpinDmi::compute(int eflag, int vflag) void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) { - - const int nlocal = atom->nlocal; int *type = atom->type; double **x = atom->x; double **sp = atom->sp; double local_cut2; double xi[3], rij[3], eij[3]; - double spi[3], spj[3]; + double spj[3]; - int iexchange, idmi, ineel, ime; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; double rsq, inorm; - inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; i = ilist[ii]; itype = type[i]; - - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; xi[0] = x[i][0]; xi[1] = x[i][1]; @@ -378,7 +370,7 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; if (rsq <= local_cut2) { - compute_dmi(i,j,rsq,eij,fmi,spi,spj); + compute_dmi(i,j,eij,fmi,spj); } } @@ -389,7 +381,7 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) compute the dmi interaction between spin i and spin j ------------------------------------------------------------------------- */ -void PairSpinDmi::compute_dmi(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) +void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -410,7 +402,7 @@ void PairSpinDmi::compute_dmi(int i, int j, double rsq, double eij[3], double fm compute the mechanical force due to the dmi interaction between atom i and atom j ------------------------------------------------------------------------- */ -void PairSpinDmi::compute_dmi_mech(int i, int j, double fi[3], double spi[3], double spj[3]) +void PairSpinDmi::compute_dmi_mech(double fi[3]) { fi[0] += 0.0; fi[1] += 0.0; diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index 108acf21e7..cbd234c192 100755 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -37,8 +37,8 @@ class PairSpinDmi : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_dmi(int, int, double, double *, double *, double *, double *); - void compute_dmi_mech(int, int, double *, double *, double *); + void compute_dmi(int, int, double *, double *, double *); + void compute_dmi_mech(double *); void write_restart(FILE *); void read_restart(FILE *); diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 04504cfe12..36708293f7 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -140,7 +140,7 @@ void PairSpinExchange::coeff(int narg, char **arg) } /* ---------------------------------------------------------------------- - init specific to this pair style + init specific to this pair style ------------------------------------------------------------------------- */ void PairSpinExchange::init_style() @@ -273,7 +273,7 @@ void PairSpinExchange::compute(int eflag, int vflag) // compute exchange interaction if (rsq <= local_cut2) { - compute_exchange(i,j,rsq,fmi,spi,spj); + compute_exchange(i,j,rsq,fmi,spj); if (lattice_flag) { compute_exchange_mech(i,j,rsq,eij,fi,spi,spj); } @@ -316,22 +316,19 @@ void PairSpinExchange::compute(int eflag, int vflag) void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) { - const int nlocal = atom->nlocal; int *type = atom->type; double **x = atom->x; double **sp = atom->sp; double local_cut2; double xi[3], rij[3]; - double spi[3], spj[3]; + double spj[3]; - int iexchange, idmi, ineel, ime; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; double rsq; - inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -339,10 +336,6 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) i = ilist[ii]; itype = type[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -367,7 +360,7 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; if (rsq <= local_cut2) { - compute_exchange(i,j,rsq,fmi,spi,spj); + compute_exchange(i,j,rsq,fmi,spj); } } @@ -378,7 +371,7 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) compute exchange interaction between spins i and j ------------------------------------------------------------------------- */ -void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spi[3], double spj[3]) +void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spj[3]) { int *type = atom->type; int itype, jtype; diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 07536a18bd..89b35c1bd8 100755 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -37,7 +37,7 @@ class PairSpinExchange : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_exchange(int, int, double, double *, double *, double *); + void compute_exchange(int, int, double, double *, double *); void compute_exchange_mech(int, int, double, double *, double *, double *, double *); void write_restart(FILE *); diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_me.cpp index f01fd23dd5..cbc8ae3cd1 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_me.cpp @@ -282,7 +282,7 @@ void PairSpinMe::compute(int eflag, int vflag) // compute me interaction if (rsq <= local_cut2) { - compute_me(i,j,rsq,eij,fmi,spi,spj); + compute_me(i,j,rsq,eij,fmi,spj); if (lattice_flag) { compute_me_mech(i,j,fi,spi,spj); } @@ -320,23 +320,19 @@ void PairSpinMe::compute(int eflag, int vflag) void PairSpinMe::compute_single_pair(int ii, double fmi[3]) { - - const int nlocal = atom->nlocal; int *type = atom->type; double **x = atom->x; double **sp = atom->sp; double local_cut2; double xi[3], rij[3], eij[3]; - double spi[3], spj[3]; + double spj[3]; - int iexchange, idmi, ineel, ime; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; double rsq, inorm; - inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -344,10 +340,6 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) i = ilist[ii]; itype = type[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; @@ -378,7 +370,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) eij[2] = inorm*rij[2]; if (rsq <= local_cut2) { - compute_me(i,j,rsq,eij,fmi,spi,spj); + compute_me(i,j,rsq,eij,fmi,spj); } } @@ -386,7 +378,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) /* ---------------------------------------------------------------------- */ -void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) +void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[3], double spj[3]) { int *type = atom->type; int itype, jtype; diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_me.h index 7875461166..bfbfe213ad 100755 --- a/src/SPIN/pair_spin_me.h +++ b/src/SPIN/pair_spin_me.h @@ -37,7 +37,7 @@ class PairSpinMe : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_me(int, int, double, double *, double *, double *, double *); + void compute_me(int, int, double, double *, double *, double *); void compute_me_mech(int, int, double *, double *, double *); void write_restart(FILE *); diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index fdb95a3fc3..7ada406b82 100755 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -326,7 +326,6 @@ void PairSpinNeel::compute(int eflag, int vflag) void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) { - const int nlocal = atom->nlocal; int *type = atom->type; double **x = atom->x; double **sp = atom->sp; @@ -335,13 +334,11 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) double xi[3], rij[3], eij[3]; double spi[3], spj[3]; - int iexchange, idmi, ineel, ime; - int i,j,jj,inum,jnum,itype,jtype; + int i,j,jnum,itype,jtype; int *ilist,*jlist,*numneigh,**firstneigh; - double rsq, rd, inorm; + double rsq, inorm; - inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; firstneigh = list->firstneigh; @@ -379,6 +376,9 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); + eij[0] = inorm*rij[0]; + eij[1] = inorm*rij[1]; + eij[2] = inorm*rij[2]; if (rsq <= local_cut2) { compute_neel(i,j,rsq,eij,fmi,spi,spj); From 102be8dd8b8f53bb0d330fb2e9d9599b3baec71c Mon Sep 17 00:00:00 2001 From: julient31 Date: Wed, 23 May 2018 11:23:39 -0600 Subject: [PATCH 077/158] Commit JT 052318 --- src/SPIN/compute_spin.cpp | 1 + src/SPIN/fix_langevin_spin.cpp | 13 +++-- src/SPIN/fix_nve_spin.cpp | 1 + src/SPIN/pair_spin_exchange.cpp | 2 + src/SPIN/pair_spin_neel.cpp | 94 ++++++++++++++++----------------- 5 files changed, 61 insertions(+), 50 deletions(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index ab3bab2487..47d88b6c64 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -132,6 +132,7 @@ void ComputeSpin::compute_vector() magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; + //spintemperature /= (2.0*kb*tempdenomtot); spintemperature /= (kb*tempdenomtot); vector[0] = magtot[0]; diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index c7f75b0cd4..b4e7f67653 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -134,8 +134,10 @@ void FixLangevinSpin::init() double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) double kb = force->boltz; // eV/K D = (MY_2PI*alpha_t*gil_factor*kb*temp); + //D = (alpha_t*gil_factor*kb*temp); D /= (hbar*dts); sigma = sqrt(2.0*D); + //sigma = sqrt(D); } /* ---------------------------------------------------------------------- */ @@ -171,9 +173,14 @@ void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3]) void FixLangevinSpin::add_temperature(double fmi[3]) { - double rx = sigma*(-1.0+2.0*random->uniform()); - double ry = sigma*(-1.0+2.0*random->uniform()); - double rz = sigma*(-1.0+2.0*random->uniform()); + double rx = sigma*(2.0*random->uniform() - 1.0); + double ry = sigma*(2.0*random->uniform() - 1.0); + double rz = sigma*(2.0*random->uniform() - 1.0); + //printf("test rd : %g \n",2.0*random->uniform() - 1.0); + //printf("test gaussian : %g \n", random->gaussian()); + //double rx = sigma*(random->gaussian()); + //double ry = sigma*(random->gaussian()); + //double rz = sigma*(random->gaussian()); // adding the random field diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 7eafc92dfd..bf45b8cb41 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -164,6 +164,7 @@ void FixNVESpin::init() dtv = update->dt; dtf = 0.5 * update->dt * force->ftm2v; dts = 0.25 * update->dt; + npairs = npairspin = 0; // set ptrs on Pair/Spin styles diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 36708293f7..08476ccecd 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -173,6 +173,8 @@ void PairSpinExchange::init_style() } } + printf("test lattice flag: %d \n",lattice_flag); + } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 7ada406b82..408522045f 100755 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -285,7 +285,7 @@ void PairSpinNeel::compute(int eflag, int vflag) local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; - // compute magnetic and mechanical components of soc_neel + // compute magnetic and mechanical components of neel if (rsq <= local_cut2) { compute_neel(i,j,rsq,eij,fmi,spi,spj); @@ -465,55 +465,55 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do itype = type[i]; jtype = type[j]; - double g_mech, gij, dgij; - double q_mech, q1ij, dq1ij; - double q2ij, dq2ij; - double pdx, pdy, pdz; - double pq1x, pq1y, pq1z; - double pq2x, pq2y, pq2z; - double ra, rr, drij, ig3, iq3; + double g_mech, gij, dgij; + double q_mech, q1ij, dq1ij; + double q2ij, dq2ij; + double pdx, pdy, pdz; + double pq1x, pq1y, pq1z; + double pq2x, pq2y, pq2z; + double ra, rr, drij, ig3, iq3; - drij = sqrt(rsq); + drij = sqrt(rsq); + + double scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]; + double scalar_eij_si = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2]; + double scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; + + // pseudo-dipolar component - double scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]; - double scalar_eij_si = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2]; - double scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; + g_mech = g1_mech[itype][jtype]; + ig3 = 1.0/(g3[itype][jtype]*g3[itype][jtype]); + + ra = rsq*ig3; + rr = drij*ig3; + + gij = 4.0*g_mech*ra; + gij *= (1.0-g2[itype][jtype]*ra); + gij *= exp(-ra); + + dgij = 1.0-ra-g2[itype][jtype]*ra*(2.0-ra); + dgij *= 8.0*g_mech*rr*exp(-ra); + + double pdt1 = (dgij-2.0*gij/drij)*scalar_eij_si*scalar_eij_sj; + pdt1 -= scalar_si_sj*dgij/3.0; + double pdt2 = scalar_eij_sj*gij/drij; + double pdt3 = scalar_eij_si*gij/drij; + pdx = -(pdt1*eij[0] + pdt2*spi[0] + pdt3*spj[0]); + pdy = -(pdt1*eij[1] + pdt2*spi[1] + pdt3*spj[1]); + pdz = -(pdt1*eij[2] + pdt2*spi[2] + pdt3*spj[2]); + + // pseudo-quadrupolar component - // pseudo-dipolar component - - g_mech = g1_mech[itype][jtype]; - ig3 = 1.0/(g3[itype][jtype]*g3[itype][jtype]); - - ra = rsq*ig3; - rr = drij*ig3; - - gij = 4.0*g_mech*ra; - gij *= (1.0-g2[itype][jtype]*ra); - gij *= exp(-ra); - - dgij = 1.0-ra-g2[itype][jtype]*ra*(2.0-ra); - dgij *= 8.0*g_mech*rr*exp(-ra); - - double pdt1 = (dgij-2.0*gij/drij)*scalar_eij_si*scalar_eij_sj; - pdt1 -= scalar_si_sj*dgij/3.0; - double pdt2 = scalar_eij_sj*gij/drij; - double pdt3 = scalar_eij_si*gij/drij; - pdx = -(pdt1*eij[0] + pdt2*spi[0] + pdt3*spj[0]); - pdy = -(pdt1*eij[1] + pdt2*spi[1] + pdt3*spj[1]); - pdz = -(pdt1*eij[2] + pdt2*spi[2] + pdt3*spj[2]); - - // pseudo-quadrupolar component - - q_mech = q1_mech[itype][jtype]; - iq3 = 1.0/(q3[itype][jtype]*q3[itype][jtype]); - - ra = rsq*iq3; - rr = drij*iq3; - - q1ij = 4.0*q_mech*ra; - q1ij *= (1.0-q2[itype][jtype]*ra); - q1ij *= exp(-ra); - q2ij = -2.0*q1ij/9.0; + q_mech = q1_mech[itype][jtype]; + iq3 = 1.0/(q3[itype][jtype]*q3[itype][jtype]); + + ra = rsq*iq3; + rr = drij*iq3; + + q1ij = 4.0*q_mech*ra; + q1ij *= (1.0-q2[itype][jtype]*ra); + q1ij *= exp(-ra); + q2ij = -2.0*q1ij/9.0; dq1ij = 1.0-ra-q2[itype][jtype]*ra*(2.0-ra); dq1ij *= 8.0*q_mech*rr*exp(-ra); From 99f42744833cbd7f9d97ae5657c3df2553150d5c Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 24 May 2018 06:59:40 -0600 Subject: [PATCH 078/158] Commit JT 052418 rm comments --- src/SPIN/compute_spin.cpp | 1 - src/SPIN/fix_langevin_spin.cpp | 7 ------- 2 files changed, 8 deletions(-) diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 47d88b6c64..ab3bab2487 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -132,7 +132,6 @@ void ComputeSpin::compute_vector() magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; - //spintemperature /= (2.0*kb*tempdenomtot); spintemperature /= (kb*tempdenomtot); vector[0] = magtot[0]; diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index b4e7f67653..d12ec11237 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -134,10 +134,8 @@ void FixLangevinSpin::init() double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) double kb = force->boltz; // eV/K D = (MY_2PI*alpha_t*gil_factor*kb*temp); - //D = (alpha_t*gil_factor*kb*temp); D /= (hbar*dts); sigma = sqrt(2.0*D); - //sigma = sqrt(D); } /* ---------------------------------------------------------------------- */ @@ -176,11 +174,6 @@ void FixLangevinSpin::add_temperature(double fmi[3]) double rx = sigma*(2.0*random->uniform() - 1.0); double ry = sigma*(2.0*random->uniform() - 1.0); double rz = sigma*(2.0*random->uniform() - 1.0); - //printf("test rd : %g \n",2.0*random->uniform() - 1.0); - //printf("test gaussian : %g \n", random->gaussian()); - //double rx = sigma*(random->gaussian()); - //double ry = sigma*(random->gaussian()); - //double rz = sigma*(random->gaussian()); // adding the random field From 5f0e6d0aa7bd5ab474cbf9b4551d6f4504170603 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 24 May 2018 12:55:39 -0600 Subject: [PATCH 079/158] Commit JT2 052418 --- examples/SPIN/bfo/in.spin.bfo | 5 +- examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 5 +- src/SPIN/pair_spin.cpp | 4 - src/SPIN/pair_spin_exchange.cpp | 2 - ...pair_spin_me.cpp => pair_spin_magelec.cpp} | 81 ++++++++++--------- .../{pair_spin_me.h => pair_spin_magelec.h} | 24 +++--- 6 files changed, 58 insertions(+), 63 deletions(-) rename src/SPIN/{pair_spin_me.cpp => pair_spin_magelec.cpp} (85%) rename src/SPIN/{pair_spin_me.h => pair_spin_magelec.h} (73%) diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index 55cc53446d..2442b12b72 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -21,9 +21,9 @@ mass 1 1.0 set group all spin/random 11 2.50 -pair_style hybrid/overlay spin/exchange 6.0 spin/me 4.5 +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * spin/me me 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 @@ -51,4 +51,3 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 5000 - diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 127e24bf2b..e712e511be 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -28,13 +28,14 @@ pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 #pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + neighbor 0.1 bin neigh_modify every 10 check yes delay 20 -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 - fix 3 all nve/spin lattice yes + timestep 0.0001 diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index d0df3868df..e8a4c126da 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -41,10 +41,6 @@ #include "pair_hybrid.h" #include "pair_hybrid_overlay.h" #include "pair_spin.h" -#include "pair_spin_dmi.h" -#include "pair_spin_exchange.h" -#include "pair_spin_neel.h" -#include "pair_spin_me.h" #include "update.h" using namespace LAMMPS_NS; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 08476ccecd..36708293f7 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -173,8 +173,6 @@ void PairSpinExchange::init_style() } } - printf("test lattice flag: %d \n",lattice_flag); - } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/pair_spin_me.cpp b/src/SPIN/pair_spin_magelec.cpp similarity index 85% rename from src/SPIN/pair_spin_me.cpp rename to src/SPIN/pair_spin_magelec.cpp index cbc8ae3cd1..a4a17bd1db 100755 --- a/src/SPIN/pair_spin_me.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -38,7 +38,7 @@ #include "math_const.h" #include "memory.h" #include "modify.h" -#include "pair_spin_me.h" +#include "pair_spin_magelec.h" #include "update.h" using namespace LAMMPS_NS; @@ -46,8 +46,9 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpinMe::PairSpinMe(LAMMPS *lmp) : PairSpin(lmp) +PairSpinMagelec::PairSpinMagelec(LAMMPS *lmp) : PairSpin(lmp) { + hbar = force->hplanck/MY_2PI; single_enable = 0; no_virial_fdotr_compute = 1; lattice_flag = 0; @@ -55,11 +56,11 @@ PairSpinMe::PairSpinMe(LAMMPS *lmp) : PairSpin(lmp) /* ---------------------------------------------------------------------- */ -PairSpinMe::~PairSpinMe() +PairSpinMagelec::~PairSpinMagelec() { if (allocated) { memory->destroy(setflag); - memory->destroy(cut_spin_me); + memory->destroy(cut_spin_magelec); memory->destroy(ME); memory->destroy(ME_mech); memory->destroy(v_mex); @@ -73,7 +74,7 @@ PairSpinMe::~PairSpinMe() global settings ------------------------------------------------------------------------- */ -void PairSpinMe::settings(int narg, char **arg) +void PairSpinMagelec::settings(int narg, char **arg) { if (narg < 1 || narg > 2) error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); @@ -81,7 +82,7 @@ void PairSpinMe::settings(int narg, char **arg) if (strcmp(update->unit_style,"metal") != 0) error->all(FLERR,"Spin simulations require metal unit style"); - cut_spin_me_global = force->numeric(FLERR,arg[0]); + cut_spin_magelec_global = force->numeric(FLERR,arg[0]); // reset cutoffs that have been explicitly set @@ -90,7 +91,7 @@ void PairSpinMe::settings(int narg, char **arg) for (i = 1; i <= atom->ntypes; i++) for (j = i+1; j <= atom->ntypes; j++) if (setflag[i][j]) { - cut_spin_me[i][j] = cut_spin_me_global; + cut_spin_magelec[i][j] = cut_spin_magelec_global; } } @@ -100,20 +101,20 @@ void PairSpinMe::settings(int narg, char **arg) set coeffs for one or more type spin pairs (only one for now) ------------------------------------------------------------------------- */ -void PairSpinMe::coeff(int narg, char **arg) +void PairSpinMagelec::coeff(int narg, char **arg) { const double hbar = force->hplanck/MY_2PI; if (!allocated) allocate(); - if (strcmp(arg[2],"me")==0) { + if (strcmp(arg[2],"magelec")==0) { if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); const double rij = force->numeric(FLERR,arg[3]); - const double me = (force->numeric(FLERR,arg[4])); + const double magelec = (force->numeric(FLERR,arg[4])); double mex = force->numeric(FLERR,arg[5]); double mey = force->numeric(FLERR,arg[6]); double mez = force->numeric(FLERR,arg[7]); @@ -126,9 +127,9 @@ void PairSpinMe::coeff(int narg, char **arg) int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_me[i][j] = rij; - ME[i][j] = me/hbar; - ME_mech[i][j] = me; + cut_spin_magelec[i][j] = rij; + ME[i][j] = magelec/hbar; + ME_mech[i][j] = magelec; v_mex[i][j] = mex; v_mey[i][j] = mey; v_mez[i][j] = mez; @@ -145,7 +146,7 @@ void PairSpinMe::coeff(int narg, char **arg) init specific to this pair style ------------------------------------------------------------------------- */ -void PairSpinMe::init_style() +void PairSpinMagelec::init_style() { if (!atom->sp_flag) error->all(FLERR,"Pair spin requires atom/spin style"); @@ -181,29 +182,29 @@ void PairSpinMe::init_style() init for one type pair i,j and corresponding j,i ------------------------------------------------------------------------- */ -double PairSpinMe::init_one(int i, int j) +double PairSpinMagelec::init_one(int i, int j) { if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - return cut_spin_me_global; + return cut_spin_magelec_global; } /* ---------------------------------------------------------------------- extract the larger cutoff ------------------------------------------------------------------------- */ -void *PairSpinMe::extract(const char *str, int &dim) +void *PairSpinMagelec::extract(const char *str, int &dim) { dim = 0; - if (strcmp(str,"cut") == 0) return (void *) &cut_spin_me_global; + if (strcmp(str,"cut") == 0) return (void *) &cut_spin_magelec_global; return NULL; } /* ---------------------------------------------------------------------- */ -void PairSpinMe::compute(int eflag, int vflag) +void PairSpinMagelec::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl, ecoul; @@ -277,14 +278,14 @@ void PairSpinMe::compute(int eflag, int vflag) jtype = type[j]; - local_cut2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; + local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype]; // compute me interaction if (rsq <= local_cut2) { - compute_me(i,j,rsq,eij,fmi,spj); + compute_magelec(i,j,rsq,eij,fmi,spj); if (lattice_flag) { - compute_me_mech(i,j,fi,spi,spj); + compute_magelec_mech(i,j,fi,spi,spj); } } @@ -318,7 +319,7 @@ void PairSpinMe::compute(int eflag, int vflag) /* ---------------------------------------------------------------------- */ -void PairSpinMe::compute_single_pair(int ii, double fmi[3]) +void PairSpinMagelec::compute_single_pair(int ii, double fmi[3]) { int *type = atom->type; double **x = atom->x; @@ -354,7 +355,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) j = jlist[jj]; j &= NEIGHMASK; jtype = type[j]; - local_cut2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; + local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype]; spj[0] = sp[j][0]; spj[1] = sp[j][1]; @@ -370,7 +371,7 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) eij[2] = inorm*rij[2]; if (rsq <= local_cut2) { - compute_me(i,j,rsq,eij,fmi,spj); + compute_magelec(i,j,rsq,eij,fmi,spj); } } @@ -378,14 +379,14 @@ void PairSpinMe::compute_single_pair(int ii, double fmi[3]) /* ---------------------------------------------------------------------- */ -void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[3], double spj[3]) +void PairSpinMagelec::compute_magelec(int i, int j, double rsq, double eij[3], double fmi[3], double spj[3]) { int *type = atom->type; int itype, jtype; itype = type[i]; jtype = type[j]; - double local_cut2 = cut_spin_me[itype][jtype]*cut_spin_me[itype][jtype]; + double local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype]; if (rsq <= local_cut2) { double meix,meiy,meiz; @@ -416,7 +417,7 @@ void PairSpinMe::compute_me(int i, int j, double rsq, double eij[3], double fmi[ /* ---------------------------------------------------------------------- */ -void PairSpinMe::compute_me_mech(int i, int j, double fi[3], double spi[3], double spj[3]) +void PairSpinMagelec::compute_magelec_mech(int i, int j, double fi[3], double spi[3], double spj[3]) { int *type = atom->type; int itype, jtype; @@ -448,7 +449,7 @@ void PairSpinMe::compute_me_mech(int i, int j, double fi[3], double spi[3], doub allocate all arrays ------------------------------------------------------------------------- */ -void PairSpinMe::allocate() +void PairSpinMagelec::allocate() { allocated = 1; int n = atom->ntypes; @@ -458,7 +459,7 @@ void PairSpinMe::allocate() for (int j = i; j <= n; j++) setflag[i][j] = 0; - memory->create(cut_spin_me,n+1,n+1,"pair/spin/me:cut_spin_me"); + memory->create(cut_spin_magelec,n+1,n+1,"pair/spin/me:cut_spin_magelec"); memory->create(ME,n+1,n+1,"pair/spin/me:ME"); memory->create(ME_mech,n+1,n+1,"pair/spin/me:ME_mech"); memory->create(v_mex,n+1,n+1,"pair/spin/me:ME_vector_x"); @@ -471,7 +472,7 @@ void PairSpinMe::allocate() proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairSpinMe::write_restart(FILE *fp) +void PairSpinMagelec::write_restart(FILE *fp) { write_restart_settings(fp); @@ -484,7 +485,7 @@ void PairSpinMe::write_restart(FILE *fp) fwrite(&v_mex[i][j],sizeof(double),1,fp); fwrite(&v_mey[i][j],sizeof(double),1,fp); fwrite(&v_mez[i][j],sizeof(double),1,fp); - fwrite(&cut_spin_me[i][j],sizeof(double),1,fp); + fwrite(&cut_spin_magelec[i][j],sizeof(double),1,fp); } } } @@ -493,7 +494,7 @@ void PairSpinMe::write_restart(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairSpinMe::read_restart(FILE *fp) +void PairSpinMagelec::read_restart(FILE *fp) { read_restart_settings(fp); @@ -511,13 +512,13 @@ void PairSpinMe::read_restart(FILE *fp) fread(&v_mex[i][j],sizeof(double),1,fp); fread(&v_mey[i][j],sizeof(double),1,fp); fread(&v_mez[i][j],sizeof(double),1,fp); - fread(&cut_spin_me[i][j],sizeof(double),1,fp); + fread(&cut_spin_magelec[i][j],sizeof(double),1,fp); } MPI_Bcast(&ME[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_mex[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_mey[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&v_mez[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_spin_me[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_magelec[i][j],1,MPI_DOUBLE,0,world); } } } @@ -527,9 +528,9 @@ void PairSpinMe::read_restart(FILE *fp) proc 0 writes to restart file ------------------------------------------------------------------------- */ -void PairSpinMe::write_restart_settings(FILE *fp) +void PairSpinMagelec::write_restart_settings(FILE *fp) { - fwrite(&cut_spin_me_global,sizeof(double),1,fp); + fwrite(&cut_spin_magelec_global,sizeof(double),1,fp); fwrite(&offset_flag,sizeof(int),1,fp); fwrite(&mix_flag,sizeof(int),1,fp); } @@ -538,14 +539,14 @@ void PairSpinMe::write_restart_settings(FILE *fp) proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ -void PairSpinMe::read_restart_settings(FILE *fp) +void PairSpinMagelec::read_restart_settings(FILE *fp) { if (comm->me == 0) { - fread(&cut_spin_me_global,sizeof(double),1,fp); + fread(&cut_spin_magelec_global,sizeof(double),1,fp); fread(&offset_flag,sizeof(int),1,fp); fread(&mix_flag,sizeof(int),1,fp); } - MPI_Bcast(&cut_spin_me_global,1,MPI_DOUBLE,0,world); + MPI_Bcast(&cut_spin_magelec_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/SPIN/pair_spin_me.h b/src/SPIN/pair_spin_magelec.h similarity index 73% rename from src/SPIN/pair_spin_me.h rename to src/SPIN/pair_spin_magelec.h index bfbfe213ad..bc1e3a6296 100755 --- a/src/SPIN/pair_spin_me.h +++ b/src/SPIN/pair_spin_magelec.h @@ -13,21 +13,21 @@ #ifdef PAIR_CLASS -PairStyle(spin/me,PairSpinMe) +PairStyle(spin/magelec,PairSpinMagelec) #else -#ifndef LMP_PAIR_SPIN_ME_H -#define LMP_PAIR_SPIN_ME_H +#ifndef LMP_PAIR_SPIN_MAGELEC_H +#define LMP_PAIR_SPIN_MAGELEC_H #include "pair_spin.h" namespace LAMMPS_NS { -class PairSpinMe : public PairSpin { +class PairSpinMagelec : public PairSpin { public: - PairSpinMe(class LAMMPS *); - virtual ~PairSpinMe(); + PairSpinMagelec(class LAMMPS *); + virtual ~PairSpinMagelec(); void settings(int, char **); void coeff(int, char **); void init_style(); @@ -37,20 +37,20 @@ class PairSpinMe : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_me(int, int, double, double *, double *, double *); - void compute_me_mech(int, int, double *, double *, double *); + void compute_magelec(int, int, double, double *, double *, double *); + void compute_magelec_mech(int, int, double *, double *, double *); void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - double cut_spin_me_global; // global me cutoff + double cut_spin_magelec_global; // global me cutoff protected: - double **ME, **ME_mech; // me coeff in eV - double **v_mex, **v_mey, **v_mez; // me direction - double **cut_spin_me; // me cutoff distance + double **ME, **ME_mech; // magelec coeff in eV + double **v_mex, **v_mey, **v_mez; // magelec direction + double **cut_spin_magelec; // magelec cutoff distance int lattice_flag; // flag for mech force computation class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups From 6457e5eedbc7a6639cd1df0559da674202b2cbd7 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 29 May 2018 14:51:21 -0600 Subject: [PATCH 080/158] Commit1 JT 052918 modifs files --- examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc | 1 - examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 3 +- examples/SPIN/iron/in.spin.iron | 2 +- src/SPIN/atom_vec_spin.cpp | 4 +- src/SPIN/fix_nve_spin.cpp | 8 +- src/SPIN/fix_precession_spin.cpp | 6 +- src/SPIN/fix_precession_spin.h | 2 +- src/SPIN/pair_spin_dmi.cpp | 14 +-- src/SPIN/pair_spin_exchange.cpp | 17 ++-- src/SPIN/pair_spin_magelec.cpp | 97 ++++++++++----------- src/SPIN/pair_spin_neel.cpp | 14 +-- 11 files changed, 80 insertions(+), 88 deletions(-) diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index c1d7e4f903..fd5eeb38b8 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -61,4 +61,3 @@ compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 1000 - diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index e712e511be..76d41f724d 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -19,7 +19,8 @@ create_atoms 1 box mass 1 58.93 -set group all spin/random 31 1.72 +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 0f40a5af21..758cc6c589 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -53,4 +53,4 @@ thermo 50 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] -run 100000 +run 50000 diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 369ce8671e..22cd78036b 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -889,12 +889,10 @@ void AtomVecSpin::pack_data(double **buf) int AtomVecSpin::pack_data_hybrid(int i, double *buf) { - buf[0] = sp[i][0]; buf[1] = sp[i][1]; buf[2] = sp[i][2]; buf[3] = sp[i][3]; - return 4; } @@ -910,7 +908,7 @@ void AtomVecSpin::write_data(FILE *fp, int n, double **buf) "%-1.16e %d %d %d\n", (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, buf[i][2],buf[i][3],buf[i][4], - buf[i][5],buf[i][6],buf[i][7],buf[i][8],buf[i][9], + buf[i][5],buf[i][6],buf[i][7],buf[i][8], (int) ubuf(buf[i][10]).i,(int) ubuf(buf[i][11]).i, (int) ubuf(buf[i][12]).i); } diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index bf45b8cb41..699426de9c 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -69,9 +69,9 @@ enum{NONE}; FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), + pair(NULL), spin_pairs(NULL), rsec(NULL), stack_head(NULL), stack_foot(NULL), - backward_stacks(NULL), forward_stacks(NULL), - pair(NULL), spin_pairs(NULL) + backward_stacks(NULL), forward_stacks(NULL) { if (lmp->citeme) lmp->citeme->add(cite_fix_nve_spin); @@ -248,8 +248,8 @@ void FixNVESpin::init() nlocal_max = atom->nlocal; stack_head = memory->grow(stack_head,nsectors,"NVE/spin:stack_head"); stack_foot = memory->grow(stack_foot,nsectors,"NVE/spin:stack_foot"); - forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks"); backward_stacks = memory->grow(backward_stacks,nlocal_max,"NVE/spin:backward_stacks"); + forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks"); if (nlocal_max == 0) error->all(FLERR,"Incorrect value of nlocal_max"); @@ -385,8 +385,8 @@ void FixNVESpin::pre_neighbor() if (nlocal_max < nlocal) { // grow linked lists if necessary nlocal_max = nlocal; - forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks"); backward_stacks = memory->grow(backward_stacks,nlocal_max,"NVE/spin:backward_stacks"); + forward_stacks = memory->grow(forward_stacks,nlocal_max,"NVE/spin:forward_stacks"); } for (int j = 0; j < nsectors; j++) { diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 4ee5e87540..412b9d903b 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -200,7 +200,7 @@ void FixPrecessionSpin::post_force(int vflag) } if (aniso_flag) { // compute magnetic anisotropy - compute_anisotropy(i,spi,fmi); + compute_anisotropy(spi,fmi); emag -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); emag *= hbar; } @@ -219,7 +219,7 @@ void FixPrecessionSpin::compute_single_precession(int i, double spi[3], double f compute_zeeman(i,fmi); } if (aniso_flag) { - compute_anisotropy(i,spi,fmi); + compute_anisotropy(spi,fmi); } } @@ -236,7 +236,7 @@ void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) /* ---------------------------------------------------------------------- */ -void FixPrecessionSpin::compute_anisotropy(int i, double spi[3], double fmi[3]) +void FixPrecessionSpin::compute_anisotropy(double spi[3], double fmi[3]) { double scalar = nax*spi[0] + nay*spi[1] + naz*spi[2]; fmi[0] += scalar*Kax; diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 2a616b61f0..9e7bd1a830 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -40,7 +40,7 @@ class FixPrecessionSpin : public Fix { int zeeman_flag, aniso_flag; void compute_single_precession(int, double *, double *); void compute_zeeman(int, double *); - void compute_anisotropy(int, double *, double *); + void compute_anisotropy(double *, double *); protected: int style; // style of the magnetic precession diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index c89ddd085a..5f735cd1a8 100755 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -46,7 +46,8 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpinDmi::PairSpinDmi(LAMMPS *lmp) : PairSpin(lmp) +PairSpinDmi::PairSpinDmi(LAMMPS *lmp) : PairSpin(lmp), +lockfixnvespin(NULL) { single_enable = 0; no_virial_fdotr_compute = 1; @@ -103,9 +104,10 @@ void PairSpinDmi::settings(int narg, char **arg) void PairSpinDmi::coeff(int narg, char **arg) { - if (!allocated) allocate(); + // check if args correct + if (strcmp(arg[2],"dmi") != 0) error->all(FLERR,"Incorrect args in pair_style command"); if (narg != 8) @@ -239,16 +241,15 @@ void PairSpinDmi::compute(int eflag, int vflag) i = ilist[ii]; itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; // loop on neighbors @@ -280,7 +281,7 @@ void PairSpinDmi::compute(int eflag, int vflag) local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; - // compute magnetic and mechanical components of soc_dmi + // compute dmi interaction if (rsq <= local_cut2) { compute_dmi(i,j,eij,fmi,spj); @@ -296,7 +297,6 @@ void PairSpinDmi::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - // check newton pair => see if needs correction if (newton_pair || j < nlocal) { f[j][0] -= fi[0]; f[j][1] -= fi[1]; diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 36708293f7..39c5823d03 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -49,7 +49,6 @@ using namespace MathConst; PairSpinExchange::PairSpinExchange(LAMMPS *lmp) : PairSpin(lmp), lockfixnvespin(NULL) { - hbar = force->hplanck/MY_2PI; single_enable = 0; no_virial_fdotr_compute = 1; lattice_flag = 0; @@ -203,7 +202,7 @@ void *PairSpinExchange::extract(const char *str, int &dim) void PairSpinExchange::compute(int eflag, int vflag) { int i,j,ii,jj,inum,jnum,itype,jtype; - double evdwl,ecoul; + double evdwl, ecoul; double xi[3], rij[3], eij[3]; double spi[3], spj[3]; double fi[3], fmi[3]; @@ -233,15 +232,16 @@ void PairSpinExchange::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; + itype = type[i]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; - itype = type[i]; // loop on neighbors @@ -293,13 +293,10 @@ void PairSpinExchange::compute(int eflag, int vflag) } if (eflag) { - if (rsq <= local_cut2) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; - } + evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= hbar; } else evdwl = 0.0; - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index a4a17bd1db..7b6fd32333 100755 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -46,9 +46,9 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpinMagelec::PairSpinMagelec(LAMMPS *lmp) : PairSpin(lmp) +PairSpinMagelec::PairSpinMagelec(LAMMPS *lmp) : PairSpin(lmp), +lockfixnvespin(NULL) { - hbar = force->hplanck/MY_2PI; single_enable = 0; no_virial_fdotr_compute = 1; lattice_flag = 0; @@ -103,42 +103,45 @@ void PairSpinMagelec::settings(int narg, char **arg) void PairSpinMagelec::coeff(int narg, char **arg) { - const double hbar = force->hplanck/MY_2PI; - if (!allocated) allocate(); - if (strcmp(arg[2],"magelec")==0) { - if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double magelec = (force->numeric(FLERR,arg[4])); - double mex = force->numeric(FLERR,arg[5]); - double mey = force->numeric(FLERR,arg[6]); - double mez = force->numeric(FLERR,arg[7]); + // check if args correct + + if (strcmp(arg[2],"magelec") != 0) + error->all(FLERR,"Incorrect args in pair_style command"); + if (narg != 8) + error->all(FLERR,"Incorrect args in pair_style command"); + + int ilo,ihi,jlo,jhi; + force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); + force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); + + const double rij = force->numeric(FLERR,arg[3]); + const double magelec = (force->numeric(FLERR,arg[4])); + double mex = force->numeric(FLERR,arg[5]); + double mey = force->numeric(FLERR,arg[6]); + double mez = force->numeric(FLERR,arg[7]); - double inorm = 1.0/(mex*mex+mey*mey+mez*mez); - mex *= inorm; - mey *= inorm; - mez *= inorm; - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_magelec[i][j] = rij; - ME[i][j] = magelec/hbar; - ME_mech[i][j] = magelec; - v_mex[i][j] = mex; - v_mey[i][j] = mey; - v_mez[i][j] = mez; - setflag[i][j] = 1; - count++; - } + double inorm = 1.0/(mex*mex+mey*mey+mez*mez); + mex *= inorm; + mey *= inorm; + mez *= inorm; + + int count = 0; + for (int i = ilo; i <= ihi; i++) { + for (int j = MAX(jlo,i); j <= jhi; j++) { + cut_spin_magelec[i][j] = rij; + ME[i][j] = magelec/hbar; + ME_mech[i][j] = magelec; + v_mex[i][j] = mex; + v_mey[i][j] = mey; + v_mez[i][j] = mez; + setflag[i][j] = 1; + count++; } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else error->all(FLERR,"Incorrect args in pair_style command"); + } + if (count == 0) + error->all(FLERR,"Incorrect args in pair_style command"); } @@ -210,8 +213,7 @@ void PairSpinMagelec::compute(int eflag, int vflag) double evdwl, ecoul; double xi[3], rij[3], eij[3]; double spi[3], spj[3]; - double fi[3], fj[3]; - double fmi[3], fmj[3]; + double fi[3], fmi[3]; double local_cut2; double rsq, inorm; int *ilist,*jlist,*numneigh,**firstneigh; @@ -240,11 +242,11 @@ void PairSpinMagelec::compute(int eflag, int vflag) i = ilist[ii]; itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; @@ -254,6 +256,7 @@ void PairSpinMagelec::compute(int eflag, int vflag) for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; + jtype = type[j]; spj[0] = sp[j][0]; spj[1] = sp[j][1]; @@ -262,21 +265,16 @@ void PairSpinMagelec::compute(int eflag, int vflag) evdwl = 0.0; fi[0] = fi[1] = fi[2] = 0.0; - fj[0] = fj[1] = fj[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; - fmj[0] = fmj[1] = fmj[2] = 0.0; - rij[0] = rij[1] = rij[2] = 0.0; rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); - eij[0] *= inorm; - eij[1] *= inorm; - eij[2] *= inorm; - - jtype = type[j]; + eij[0] = inorm*rij[0]; + eij[1] = inorm*rij[1]; + eij[2] = inorm*rij[2]; local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype]; @@ -296,11 +294,10 @@ void PairSpinMagelec::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - // check newton pair => see if needs correction if (newton_pair || j < nlocal) { - f[j][0] -= fj[0]; - f[j][1] -= fj[1]; - f[j][2] -= fj[2]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; + f[j][2] -= fi[2]; } if (eflag) { diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 408522045f..23328736b1 100755 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -47,7 +47,8 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -PairSpinNeel::PairSpinNeel(LAMMPS *lmp) : PairSpin(lmp) +PairSpinNeel::PairSpinNeel(LAMMPS *lmp) : PairSpin(lmp), +lockfixnvespin(NULL) { single_enable = 0; no_virial_fdotr_compute = 1; @@ -108,8 +109,6 @@ void PairSpinNeel::settings(int narg, char **arg) void PairSpinNeel::coeff(int narg, char **arg) { - const double hbar = force->hplanck/MY_2PI; - if (!allocated) allocate(); // check if args correct @@ -246,11 +245,13 @@ void PairSpinNeel::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; + itype = type[i]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; @@ -285,7 +286,7 @@ void PairSpinNeel::compute(int eflag, int vflag) local_cut2 = cut_spin_neel[itype][jtype]*cut_spin_neel[itype][jtype]; - // compute magnetic and mechanical components of neel + // compute neel interaction if (rsq <= local_cut2) { compute_neel(i,j,rsq,eij,fmi,spi,spj); @@ -301,7 +302,6 @@ void PairSpinNeel::compute(int eflag, int vflag) fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; - // check newton pair => see if needs correction if (newton_pair || j < nlocal) { f[j][0] -= fi[0]; f[j][1] -= fi[1]; From f2a6aa249f1cbd28a77ce2744b337d3c7ea20cb2 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 29 May 2018 17:18:45 -0600 Subject: [PATCH 081/158] Commit2 JT 052918: doc --- doc/src/Eqs/pair_spin_dmi_interaction.jpg | Bin 7161 -> 6316 bytes doc/src/Eqs/pair_spin_dmi_interaction.tex | 7 +++++- doc/src/Eqs/pair_spin_me_interaction.jpg | Bin 23005 -> 10561 bytes doc/src/Eqs/pair_spin_neel_functions.jpg | Bin 0 -> 5936 bytes doc/src/Eqs/pair_spin_neel_functions.tex | 13 ++++++++++ doc/src/Eqs/pair_spin_neel_interaction.jpg | Bin 0 -> 11029 bytes doc/src/Eqs/pair_spin_neel_interaction.tex | 16 ++++++++++++ doc/src/compute_spin.txt | 8 +++--- doc/src/fix_langevin_spin.txt | 9 ++++--- doc/src/fix_nve_spin.txt | 2 +- doc/src/pair_spin_dmi.txt | 28 +++++---------------- doc/src/pair_spin_me.txt | 2 +- doc/src/pair_spin_neel.txt | 25 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0 HcmV?d00001 diff --git a/doc/src/Eqs/pair_spin_neel_interaction.tex b/doc/src/Eqs/pair_spin_neel_interaction.tex new file mode 100644 index 0000000000..8b4ac33e73 --- /dev/null +++ b/doc/src/Eqs/pair_spin_neel_interaction.tex @@ -0,0 +1,16 @@ +\documentclass[preview]{standalone} +\usepackage{varwidth} +\usepackage[utf8x]{inputenc} +\usepackage{amsmath,amssymb,amsthm,bm} +\begin{document} +\begin{varwidth}{50in} + \begin{equation} + \mathcal{H}_{N\acute{e}el}=-\sum_{{ i,j=1,i\neq j}}^N g_1(r_{ij})\left(({\bm e}_{ij}\cdot {\bm s}_{i})({\bm e}_{ij} + \cdot {\bm s}_{j})-\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3} \right) + +q_1(r_{ij})\left( ({\bm e}_{ij}\cdot {\bm s}_{i})^2 -\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3}\right) + \left( ({\bm e}_{ij}\cdot {\bm s}_{i})^2 -\frac{{\bm s}_{i}\cdot{\bm s}_{j}}{3} \right) + + q_2(r_{ij}) \Big( ({\bm e}_{ij}\cdot {\bm s}_{i}) ({\bm e}_{ij}\cdot {\bm s}_{j})^3 + ({\bm e}_{ij}\cdot + {\bm s}_{j}) ({\bm e}_{ij}\cdot {\bm s}_{i})^3\Big) \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt index df75480430..fcc764c14c 100644 --- a/doc/src/compute_spin.txt +++ b/doc/src/compute_spin.txt @@ -21,7 +21,7 @@ compute out_mag all compute/spin :pre [Description:] -Define a computation that calculates the magnetic quantities for a system +Define a computation that calculates magnetic quantities for a system of atoms having spins. This compute calculates 6 magnetic quantities. @@ -30,11 +30,11 @@ The three first quantities are the x,y and z coordinates of the total magnetizat The fourth quantity is the norm of the total magnetization. -The fifth one is referred to as the spin temperature, according +The fifth quantity is the magnetic energy. + +The sixth one is referred to as the spin temperature, according to the work of "(Nurdin)"_#Nurdin1. -The sixth quantity is the magnetic energy. - The simplest way to output the results of the compute spin calculation is to define some of the quantities as variables, and to use the thermo and thermo_style commands, for example: diff --git a/doc/src/fix_langevin_spin.txt b/doc/src/fix_langevin_spin.txt index 20e98eba87..246ee02331 100644 --- a/doc/src/fix_langevin_spin.txt +++ b/doc/src/fix_langevin_spin.txt @@ -44,15 +44,16 @@ in metal units). More details about this implementation are reported in "(Tranchida)"_#Tranchida2. -Note: due to the form of the sLLG equation, this fix has to be the last defined -magnetic fix before the integration/spin fix. As an example: +Note: due to the form of the sLLG equation, this fix has to be defined just +before the nve/spin fix (and after all other magnetic fixes). +As an example: fix 1 all force/spin zeeman 0.01 0.0 0.0 1.0 fix 2 all langevin/spin 300.0 0.01 21 fix 3 all integration/spin lattice yes :pre is correct, but defining a force/spin command after the langevin/spin command -would send an error message. +would give an error message. Note: The random # {seed} must be a positive integer. A Marsaglia random number generator is used. Each processor uses the input seed to @@ -79,7 +80,7 @@ The {langevin/spin} fix is part of the SPIN package. This style is only enabled if LAMMPS was built with this package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. -The numerical integration has to be performed with {fix/integration/spin} +The numerical integration has to be performed with {fix/nve/spin} when {langevin/spin} is enabled. This fix has to be the last defined magnetic fix before the integration fix diff --git a/doc/src/fix_nve_spin.txt b/doc/src/fix_nve_spin.txt index 4f25003c5f..6ccebcebf6 100644 --- a/doc/src/fix_nve_spin.txt +++ b/doc/src/fix_nve_spin.txt @@ -39,7 +39,7 @@ the equations of motion of the spin lattice system, following the scheme: according to the implementation reported in "(Omelyan)"_#Omelyan1. -A sectoring enables this scheme for parallel calculations. +A sectoring method enables this scheme for parallel calculations. The implementation of this sectoring algorithm is reported in "(Tranchida)"_#Tranchida1. diff --git a/doc/src/pair_spin_dmi.txt b/doc/src/pair_spin_dmi.txt index 9ad74d567e..9fe53df18a 100644 --- a/doc/src/pair_spin_dmi.txt +++ b/doc/src/pair_spin_dmi.txt @@ -30,31 +30,15 @@ between pairs of magnetic spins: :c,image(Eqs/pair_spin_dmi_interaction.jpg) where si and sj are two neighboring magnetic spins of two particles, -rij = ri - rj is the inter-atomic distance between the two particles, -and D(rij) is the DM vector defining the intensity and the -sign of the exchange interaction. +eij = (ri - rj)/|ri-rj| is the normalized separation vector between the +two particles, and D is the DM vector defining the intensity and the +sign of the interaction. -This function is defined as: - -:c,image(Eqs/pair_spin_exchange_function.jpg) - -where a, b and d are the three constant coefficients defined in the associated -"pair_coeff" command. - -The coefficients a, b, and d need to be fitted so that the function above matches with -the value of the DM interaction for the N neighbor shells taken -into account. - -Examples and more explanations about this function and its parametrization are reported -in "(Tranchida)"_#Tranchida5. +Examples and more explanations about this interaction and its parametrization are +reported in "(Tranchida)"_#Tranchida5. From this DM interaction, each spin i will be submitted to a magnetic torque -omega and its associated atom to a force F (for spin-lattice calculations only), -such as: - -:c,image(Eqs/pair_spin_soc_dmi_forces.jpg) - -with h the Planck constant (in metal units). +omega and its associated atom to a force F (for spin-lattice calculations only). More details about the derivation of these torques/forces are reported in "(Tranchida)"_#Tranchida5. diff --git a/doc/src/pair_spin_me.txt b/doc/src/pair_spin_me.txt index 54c6d43300..8186775b77 100644 --- a/doc/src/pair_spin_me.txt +++ b/doc/src/pair_spin_me.txt @@ -30,7 +30,7 @@ pairs of magnetic spins. According to the derivation reported in :c,image(Eqs/pair_spin_me_interaction.jpg) where si and sj are neighboring magnetic spins of two particles, -rij = ri - rj is the normalized separation vector between the +eij = (ri - rj)/|ri-rj| is the normalized separation vector between the two particles, and E is an electric polarization vector. The norm and direction of E are giving the intensity and the direction of a screened dielectric atomic polarization (in eV). diff --git a/doc/src/pair_spin_neel.txt b/doc/src/pair_spin_neel.txt index 5c82b6ef6f..f7c9608a93 100644 --- a/doc/src/pair_spin_neel.txt +++ b/doc/src/pair_spin_neel.txt @@ -27,14 +27,18 @@ pair_coeff 1 2 neel 4.0 0.0048 0.234 1.168 0.0 0.0 1.0 :pre Style {spin/neel} computes the Neel pair anisotropy model between pairs of magnetic spins: -:c,image(Eqs/pair_spin_dmi_interaction.jpg) +:c,image(Eqs/pair_spin_neel_interaction.jpg) where si and sj are two neighboring magnetic spins of two particles, rij = ri - rj is the inter-atomic distance between the two particles, -and D(rij) is the DM vector defining the intensity and the -sign of the exchange interaction. +eij = (ri - rj)/|ri-rj| is their normalized separation vector +and g1, q1 and q2 are three functions defining the intensity of the +dipolar and quadrupolar contributions, with: -This function is defined as: +:c,image(Eqs/pair_spin_neel_functions.jpg) + +With the functions g(rij) and q(rij) defined and fitted according to the same +Bethe-Slater function used to fit the exchange interaction: :c,image(Eqs/pair_spin_exchange_function.jpg) @@ -42,19 +46,14 @@ where a, b and d are the three constant coefficients defined in the associated "pair_coeff" command. The coefficients a, b, and d need to be fitted so that the function above matches with -the value of the DM interaction for the N neighbor shells taken -into account. +the values of the magneto-elastic constant of the materials at stake. Examples and more explanations about this function and its parametrization are reported -in "(Tranchida)"_#Tranchida6. +in "(Tranchida)"_#Tranchida6. More examples of parametrization will be provided in +future work. From this DM interaction, each spin i will be submitted to a magnetic torque -omega and its associated atom to a force F (for spin-lattice calculations only), -such as: - -:c,image(Eqs/pair_spin_soc_dmi_forces.jpg) - -with h the Planck constant (in metal units). +omega and its associated atom to a force F (for spin-lattice calculations only). More details about the derivation of these torques/forces are reported in "(Tranchida)"_#Tranchida6. From 9dda907f7d94fd439da5f1006ed9dad14760b876 Mon Sep 17 00:00:00 2001 From: julient31 Date: Fri, 1 Jun 2018 15:19:27 -0600 Subject: [PATCH 082/158] Commit JT 060118 Changes Stan --- src/atom.cpp | 1 - src/dump_custom.cpp | 14 ++++++++------ src/verlet.cpp | 2 -- 3 files changed, 8 insertions(+), 9 deletions(-) diff --git a/src/atom.cpp b/src/atom.cpp index 51b48f3e1b..3a4d2c3b38 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -507,7 +507,6 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag) AtomVecCreator avec_creator = (*avec_map)[style]; return avec_creator(lmp); } - //printf("test entries function: %s, %d, %d \n ",style, trysuffix, &sflag); error->all(FLERR,"Unknown atom style"); return NULL; } diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 25925d6184..8e798ebd48 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -83,8 +83,8 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) : pack_choice = new FnPtrPack[nfield]; vtype = new int[nfield]; - field2index = new int[nfield]; - argindex = new int[nfield]; + memory->create(field2index,nfield,"dump:field2index"); + memory->create(argindex,nfield,"dump:argindex"); buffer_allow = 1; buffer_flag = 1; @@ -201,8 +201,8 @@ DumpCustom::~DumpCustom() delete [] pack_choice; delete [] vtype; - delete [] field2index; - delete [] argindex; + memory->destroy(field2index); + memory->destroy(argindex); delete [] idregion; memory->destroy(thresh_array); @@ -245,8 +245,10 @@ DumpCustom::~DumpCustom() for (int i = 1; i <= ntypes; i++) delete [] typenames[i]; delete [] typenames; - for (int i = 0; i < size_one; i++) delete [] vformat[i]; - delete [] vformat; + if(vformat) { + for (int i = 0; i < size_one; i++) delete [] vformat[i]; + delete [] vformat; + } for (int i = 0; i < size_one; i++) delete [] format_column_user[i]; delete [] format_column_user; diff --git a/src/verlet.cpp b/src/verlet.cpp index a00b470e60..fe768f94c9 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -387,8 +387,6 @@ void Verlet::force_clear() if (nbytes) { memset(&atom->f[0][0],0,3*nbytes); - //test memset for fm - //memset(&atom->fm[0][0],0,3*nbytes); if (torqueflag) memset(&atom->torque[0][0],0,3*nbytes); if (extraflag) atom->avec->force_clear(0,nbytes); } From 4c28827aa101ceff3ab4df438c101893be1638e1 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 5 Jun 2018 12:32:18 -0600 Subject: [PATCH 083/158] JT commit 060518 --- src/SPIN/pair_spin_neel.cpp | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 23328736b1..36deab81f1 100755 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -583,8 +583,8 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do // adding three contributions fi[0] = pdx + pq1x + pq2x; - fi[2] = pdy + pq1y + pq2y; - fi[3] = pdz + pq1z + pq2z; + fi[1] = pdy + pq1y + pq2y; + fi[2] = pdz + pq1z + pq2z; } /* ---------------------------------------------------------------------- From 1d0773d10d715641ceab8f06185c7c946eea11a9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 16:50:24 -0400 Subject: [PATCH 084/158] remove redundant statement --- src/verlet.cpp | 2 -- 1 file changed, 2 deletions(-) diff --git a/src/verlet.cpp b/src/verlet.cpp index fe768f94c9..fcba248d5f 100644 --- a/src/verlet.cpp +++ b/src/verlet.cpp @@ -75,7 +75,6 @@ void Verlet::init() torqueflag = extraflag = 0; if (atom->torque_flag) torqueflag = 1; if (atom->avec->forceclearflag) extraflag = 1; - if (atom->sp_flag) extraflag = 1; // orthogonal vs triclinic simulation box @@ -312,7 +311,6 @@ void Verlet::run(int n) timer->stamp(Timer::PAIR); } - if (atom->molecular) { if (force->bond) force->bond->compute(eflag,vflag); if (force->angle) force->angle->compute(eflag,vflag); From 469b67a39b175f1a125b4972699dc3c1631d4d56 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 17:00:01 -0400 Subject: [PATCH 085/158] remove bogus file --- src/eflag | 19343 ---------------------------------------------------- 1 file changed, 19343 deletions(-) delete mode 100644 src/eflag diff --git a/src/eflag b/src/eflag deleted file mode 100644 index b4b06a2fef..0000000000 --- a/src/eflag +++ /dev/null @@ -1,19343 +0,0 @@ -angle.cpp:/* ---------------------------------------------------------------------- -angle.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -angle.cpp: http://lammps.sandia.gov, Sandia National Laboratories -angle.cpp:------------------------------------------------------------------------- */ -angle.cpp:/* ---------------------------------------------------------------------- */ -angle.cpp:/* ---------------------------------------------------------------------- */ -angle.cpp:/* ---------------------------------------------------------------------- -angle.cpp:------------------------------------------------------------------------- */ -angle.cpp:/* ---------------------------------------------------------------------- -angle.cpp:------------------------------------------------------------------------- */ -angle.cpp: eflag_atom = eflag / 2; -angle.cpp: vflag_atom = vflag / 4; -angle.cpp: // reallocate per-atom arrays if necessary -angle.cpp: // zero accumulators -angle.cpp:/* ---------------------------------------------------------------------- -angle.cpp:------------------------------------------------------------------------- */ -angle.cpp:/* ---------------------------------------------------------------------- */ -angle_hybrid.cpp:/* ---------------------------------------------------------------------- -angle_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -angle_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories -angle_hybrid.cpp:------------------------------------------------------------------------- */ -angle_hybrid.cpp:/* ---------------------------------------------------------------------- */ -angle_hybrid.cpp:/* ---------------------------------------------------------------------- */ -angle_hybrid.cpp:/* ---------------------------------------------------------------------- */ -angle_hybrid.cpp: // save ptrs to original anglelist -angle_hybrid.cpp: // if this is re-neighbor step, create sub-style anglelists -angle_hybrid.cpp: // nanglelist[] = length of each sub-style list -angle_hybrid.cpp: // realloc sub-style anglelist if necessary -angle_hybrid.cpp: // load sub-style anglelist with 4 values from original anglelist -angle_hybrid.cpp: // call each sub-style's compute function -angle_hybrid.cpp: // set neighbor->anglelist to sub-style anglelist before call -angle_hybrid.cpp: // accumulate sub-style global/peratom energy/virial in hybrid -angle_hybrid.cpp: // restore ptrs to original anglelist -angle_hybrid.cpp:/* ---------------------------------------------------------------------- */ -angle_hybrid.cpp:/* ---------------------------------------------------------------------- -angle_hybrid.cpp:------------------------------------------------------------------------- */ -angle_hybrid.cpp: // delete old lists, since cannot just change settings -angle_hybrid.cpp: // count sub-styles by skipping numeric args -angle_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric word -angle_hybrid.cpp: // need a better way to skip these exceptions -angle_hybrid.cpp: // allocate list of sub-styles -angle_hybrid.cpp: // allocate each sub-style and call its settings() with subset of args -angle_hybrid.cpp: // allocate uses suffix, but don't store suffix version in keywords, -angle_hybrid.cpp: // else syntax in coeff() will not match -angle_hybrid.cpp: // define subset of args for a sub-style by skipping numeric args -angle_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric -angle_hybrid.cpp: // need a better way to skip these exceptions -angle_hybrid.cpp:/* ---------------------------------------------------------------------- -angle_hybrid.cpp:---------------------------------------------------------------------- */ -angle_hybrid.cpp: // 2nd arg = angle sub-style name -angle_hybrid.cpp: // allow for "none" or "skip" as valid sub-style name -angle_hybrid.cpp: // move 1st arg to 2nd arg -angle_hybrid.cpp: // just copy ptrs, since arg[] points into original input line -angle_hybrid.cpp: // invoke sub-style coeff() starting with 1st arg -angle_hybrid.cpp: // set setflag and which type maps to which sub-style -angle_hybrid.cpp: // if sub-style is skip: auxiliary class2 setting in data file so ignore -angle_hybrid.cpp: // if sub-style is none: set hybrid setflag, wipe out map -angle_hybrid.cpp:/* ---------------------------------------------------------------------- -angle_hybrid.cpp:------------------------------------------------------------------------- */ -angle_hybrid.cpp:/* ---------------------------------------------------------------------- -angle_hybrid.cpp:------------------------------------------------------------------------- */ -angle_hybrid.cpp:/* ---------------------------------------------------------------------- -angle_hybrid.cpp:------------------------------------------------------------------------- */ -angle_hybrid.cpp:/* ---------------------------------------------------------------------- -angle_hybrid.cpp:------------------------------------------------------------------------- */ -angle_hybrid.cpp:/* ---------------------------------------------------------------------- */ -angle_hybrid.cpp:/* ---------------------------------------------------------------------- -angle_hybrid.cpp:------------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- -angle_zero.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -angle_zero.cpp: http://lammps.sandia.gov, Sandia National Laboratories -angle_zero.cpp:------------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- -angle_zero.cpp:------------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- -angle_zero.cpp:------------------------------------------------------------------------- */ -angle_zero.cpp: // convert theta0 from degrees to radians -angle_zero.cpp: theta0[i] = theta0_one/180.0 * MY_PI; -angle_zero.cpp:/* ---------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- -angle_zero.cpp:------------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- -angle_zero.cpp:------------------------------------------------------------------------- */ -angle_zero.cpp:/* ---------------------------------------------------------------------- -angle_zero.cpp:------------------------------------------------------------------------- */ -angle_zero.cpp: fprintf(fp,"%d %g\n",i,theta0[i]/MY_PI*180.0); -angle_zero.cpp:/* ---------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files -atom.cpp:/* ---------------------------------------------------------------------- */ -atom.cpp: // initialize atom arrays -atom.cpp: // customize by adding new array -atom.cpp: // USER-SPIN -atom.cpp: // USER-DPD -atom.cpp: // USER-SMD -atom.cpp: // molecular info -atom.cpp: // user-defined molecules -atom.cpp: // custom atom arrays -atom.cpp: // initialize atom style and array existence flags -atom.cpp: // customize by adding new flag -atom.cpp: //Magnetic flags -atom.cpp: // USER-SMD -atom.cpp: // Peridynamic scale factor -atom.cpp: // ntype-length arrays -atom.cpp: // callback lists & extra restart info -atom.cpp: // default atom ID and mapping values -atom.cpp:/* ---------------------------------------------------------------------- */ -atom.cpp: // delete atom arrays -atom.cpp: // customize by adding new array -atom.cpp: // delete custom atom arrays -atom.cpp: // delete user-defined molecules -atom.cpp: // delete per-type arrays -atom.cpp: // delete extra arrays -atom.cpp: // delete mapping data structures -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // unset atom style and array existence flags -atom.cpp: // may have been set by old avec -atom.cpp: // customize by adding new flag -atom.cpp: //Magnetic flags -atom.cpp: // create instance of AtomVec -atom.cpp: // use grow() to initialize atom-based arrays to length 1 -atom.cpp: // so that x[0][0] can always be referenced even if proc has no atoms -atom.cpp: if (sflag == 1) sprintf(estyle,"%s/%s",style,lmp->suffix); -atom.cpp: else sprintf(estyle,"%s/%s",style,lmp->suffix2); -atom.cpp: // if molecular system: -atom.cpp: // atom IDs must be defined -atom.cpp: // force atom map to be created -atom.cpp: // map style may be reset by map_init() and its call to map_style_set() -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); -atom.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); -atom.cpp: //printf("test entries function: %s, %d, %d \n ",style, trysuffix, &sflag); -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- */ -atom.cpp: // delete extra array since it doesn't persist past first run -atom.cpp: // check arrays that are atom type in length -atom.cpp: // setup of firstgroup -atom.cpp: // init AtomVec -atom.cpp:/* ---------------------------------------------------------------------- */ -atom.cpp: // setup bins for sorting -atom.cpp: // cannot do this in init() because uses neighbor cutoff -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // maxtag_all = max tag for all atoms -atom.cpp: // DEBUG: useful for generating 64-bit IDs even for small systems -atom.cpp: // use only when LAMMPS is compiled with BIGBIG -atom.cpp: //maxtag_all += 1000000000000; -atom.cpp: // notag = # of atoms I own with no tag (tag = 0) -atom.cpp: // notag_sum = # of total atoms on procs <= me with no tag -atom.cpp: // itag = 1st new tag that my untagged atoms should use -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // set bounds for my proc -atom.cpp: // if periodic and I am lo/hi proc, adjust bounds by EPSILON -atom.cpp: // insures all data atoms will be owned even with round-off -atom.cpp: // xptr = which word in line starts xyz coords -atom.cpp: // iptr = which word in line starts ix,iy,iz image flags -atom.cpp: // loop over lines of atom data -atom.cpp: // tokenize the line into values -atom.cpp: // extract xyz coords and image flags -atom.cpp: // remap atom into simulation box -atom.cpp: // if atom is in my sub-domain, unpack its values -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // loop over lines of atom velocities -atom.cpp: // tokenize the line into values -atom.cpp: // if I own atom tag, unpack its values -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // loop over lines of bonus atom data -atom.cpp: // tokenize the line into values -atom.cpp: // if I own atom tag, unpack its values -atom.cpp: // ok to call child's data_atom_bonus() method thru parent avec_bonus, -atom.cpp: // since data_bonus() was called with child ptr, and method is virtual -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // loop over lines of body data -atom.cpp: // if I own atom tag, tokenize lines into ivalues/dvalues, call data_body() -atom.cpp: // else skip values -atom.cpp: nvalues = ninteger + ndouble; // number of values to skip -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp: init per-atom fix/compute/variable values for newly created atoms -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // 1st molecule in set stores nset = # of mols, others store nset = 0 -atom.cpp: // ifile = count of molecules in set -atom.cpp: // index = argument index where next molecule starts, updated by constructor -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: rmass[ilocal] = 4.0*MY_PI/3.0 * -atom.cpp: body[ilocal] = 0; // as if a body read from data file -atom.cpp: // add bond topology info -atom.cpp: // for molecular atom styles, but not atom style template -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // insure there is one extra atom location at end of arrays for swaps -atom.cpp: // loop over owned atoms -atom.cpp: // nfirst = index of first atom not in firstgroup -atom.cpp: // when find firstgroup atom out of place, swap it with atom nfirst -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp: don't have to worry about clearing/setting atom->map since done in comm -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // set next timestep for sorting to take place -atom.cpp: nextsort = (update->ntimestep/sortfreq)*sortfreq + sortfreq; -atom.cpp: // re-setup sort bins if needed -atom.cpp: // reallocate per-atom vectors if needed -atom.cpp: // insure there is one extra atom location at end of arrays for swaps -atom.cpp: // bin atoms in reverse order so linked list will be in forward order -atom.cpp: // permute = desired permutation of atoms -atom.cpp: // permute[I] = J means Ith new atom will be Jth old atom -atom.cpp: // current = current permutation, just reuse next vector -atom.cpp: // current[I] = J means Ith current atom is Jth old atom -atom.cpp: // reorder local atom list, when done, current = permute -atom.cpp: // perform "in place" using copy() to extra atom location at end of list -atom.cpp: // inner while loop processes one cycle of the permutation -atom.cpp: // copy before inner-loop moves an atom to end of atom list -atom.cpp: // copy after inner-loop moves atom at end of list back into list -atom.cpp: // empty = location in atom list that is currently empty -atom.cpp: // sanity check that current = permute -atom.cpp: //int flag = 0; -atom.cpp: //for (i = 0; i < nlocal; i++) -atom.cpp: // if (current[i] != permute[i]) flag = 1; -atom.cpp: //int flagall; -atom.cpp: //MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world); -atom.cpp: //if (flagall) error->all(FLERR,"Atom sort did not operate correctly"); -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // binsize: -atom.cpp: // user setting if explicitly set -atom.cpp: // default = 1/2 of neighbor cutoff -atom.cpp: // check if neighbor cutoff = 0.0 -atom.cpp: double bininv = 1.0/binsize; -atom.cpp: // nbin xyz = local bins -atom.cpp: // bbox lo/hi = bounding box of my sub-domain -atom.cpp: bininvx = nbinx / (bboxhi[0]-bboxlo[0]); -atom.cpp: bininvy = nbiny / (bboxhi[1]-bboxlo[1]); -atom.cpp: bininvz = nbinz / (bboxhi[2]-bboxlo[2]); -atom.cpp: // reallocate per-bin memory if needed -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // find the fix -atom.cpp: // if find NULL ptr: -atom.cpp: // it's this one, since it is being replaced and has just been deleted -atom.cpp: // at this point in re-creation -atom.cpp: // if don't find NULL ptr: -atom.cpp: // i is set to nfix = new one currently being added at end of list -atom.cpp: // add callback to lists, reallocating if necessary -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp: // compact the list of callbacks -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp: return index if found, and flag = 0/1 for int/double -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp: add a custom variable with name of type flag = 0/1 for int/double -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp: remove a custom variable of type flag = 0/1 for int/double at index -atom.cpp: ivector/dvector and iname/dname lists never shrink -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom.cpp:/* ---------------------------------------------------------------------- -atom.cpp:------------------------------------------------------------------------- */ -atom_map.cpp:/* ---------------------------------------------------------------------- -atom_map.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_map.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_map.cpp:------------------------------------------------------------------------- */ -atom_map.cpp:/* ---------------------------------------------------------------------- -atom_map.cpp:------------------------------------------------------------------------- */ -atom_map.cpp: // check for new map style if max atomID changed (check = 1 = default) -atom_map.cpp: // recreate = 1 if must delete old map and create new map -atom_map.cpp: // recreate = 0 if can re-use old map w/out realloc and just adjust settings -atom_map.cpp: // map_maxarray/map_nhash initially -1, to force recreate even when no atoms -atom_map.cpp: // if not recreating: -atom_map.cpp: // for array, initialize current map_tag_max values -atom_map.cpp: // for hash, set all buckets to empty, put all entries in free list -atom_map.cpp: // recreating: delete old map and create new one for array or hash -atom_map.cpp: // map_nhash = max # of atoms that can be hashed on this proc -atom_map.cpp: // set to max of ave atoms/proc or atoms I can store -atom_map.cpp: // multiply by 2, require at least 1000 -atom_map.cpp: // doubling means hash table will need to be re-init only rarely -atom_map.cpp: int nper = static_cast (natoms/comm->nprocs); -atom_map.cpp: // map_nbucket = prime just larger than map_nhash -atom_map.cpp: // next_prime() should be fast enough, -atom_map.cpp: // about 10% of odd integers are prime above 1M -atom_map.cpp: // set all buckets to empty -atom_map.cpp: // set hash to map_nhash in length -atom_map.cpp: // put all hash entries in free list and point them to each other -atom_map.cpp:/* ---------------------------------------------------------------------- -atom_map.cpp:------------------------------------------------------------------------- */ -atom_map.cpp: // search for key -atom_map.cpp: // if don't find it, done -atom_map.cpp: // delete the hash entry and add it to free list -atom_map.cpp: // special logic if entry is 1st in the bucket -atom_map.cpp:/* ---------------------------------------------------------------------- -atom_map.cpp:------------------------------------------------------------------------- */ -atom_map.cpp: // possible reallocation of sametag must come before loop over atoms -atom_map.cpp: // since loop sets sametag -atom_map.cpp: // if this proc has more atoms than hash table size, call map_init() -atom_map.cpp: // call with 0 since max atomID in system has not changed -atom_map.cpp: // possible reallocation of sametag must come after map_init(), -atom_map.cpp: // b/c map_init() may invoke map_delete(), whacking sametag -atom_map.cpp: // search for key -atom_map.cpp: // if found it, just overwrite local value with index -atom_map.cpp: // take one entry from free list -atom_map.cpp: // add the new global/local pair as entry at end of bucket list -atom_map.cpp: // special logic if this entry is 1st in bucket -atom_map.cpp:/* ---------------------------------------------------------------------- -atom_map.cpp:------------------------------------------------------------------------- */ -atom_map.cpp: // search for key -atom_map.cpp: // if found it, just overwrite local value with index -atom_map.cpp: // take one entry from free list -atom_map.cpp: // add the new global/local pair as entry at end of bucket list -atom_map.cpp: // special logic if this entry is 1st in bucket -atom_map.cpp:/* ---------------------------------------------------------------------- -atom_map.cpp:------------------------------------------------------------------------- */ -atom_map.cpp: // map_tag_max = max ID of any atom that will be in new map -atom_map.cpp: // map_tag_max = -1 if no atoms -atom_map.cpp: // set map_style for new map -atom_map.cpp: // if user-selected, use that setting -atom_map.cpp: // else if map_tag_max > 1M, use hash -atom_map.cpp: // else use array -atom_map.cpp: // recreate = 1 if must create new map b/c map_style changed -atom_map.cpp:/* ---------------------------------------------------------------------- -atom_map.cpp:------------------------------------------------------------------------- */ -atom_map.cpp:/* ---------------------------------------------------------------------- -atom_map.cpp:------------------------------------------------------------------------- */ -atom_map.cpp:/* ---------------------------------------------------------------------- -atom_map.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_vec_atomic.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_atomic.cpp:/* ---------------------------------------------------------------------- -atom_vec_atomic.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_vec_body.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp: // size_forward and size_border set in settings(), via Body class -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp: // max size of forward/border comm -atom_vec_body.cpp: // 7,16 are packed in pack_comm/pack_border -atom_vec_body.cpp: // bptr values = max number of additional ivalues/dvalues from Body class -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp: // if deleting atom J via delflag and J has bonus data, then delete it -atom_vec_body.cpp: // if atom I has bonus data, reset I's bonus.ilocal to loc J -atom_vec_body.cpp: // do NOT do this if self-copy (I=J) since I's bonus data is already deleted -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp: // corresponding put() calls are in clear_bonus() -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp: // corresponding put() calls are in clear_bonus() -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp: // corresponding put() calls are in clear_bonus() -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp: else m += (bonus[j].ninteger+1)/2; -atom_vec_body.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_body.cpp: // corresponding put() calls are in copy() -atom_vec_body.cpp: else m += (bonus[nlocal_bonus].ninteger+1)/2; -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp: else n += (bonus[body[i]].ninteger+1)/2; -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp: else m += (bonus[j].ninteger+1)/2; -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp: else m += (bonus[nlocal_bonus].ninteger+1)/2; -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp: body computes its size based on ivalues/dvalues and returns it -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* ---------------------------------------------------------------------- -atom_vec_body.cpp: debug method for sanity checking of own/bonus data pointers -atom_vec_body.cpp:------------------------------------------------------------------------- */ -atom_vec_body.cpp:/* -atom_vec_body.cpp:*/ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_vec_charge.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec_charge.cpp:/* ---------------------------------------------------------------------- -atom_vec_charge.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_vec.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp: nmax = nmax/DELTA * DELTA; -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp: nmax_bonus = nmax_bonus/DELTA_BONUS * DELTA_BONUS; -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp: do not count/pack bonds with bondtype = 0 -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp: do not count/pack angles with angletype = 0 -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec.cpp:/* ---------------------------------------------------------------------- -atom_vec.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_vec_ellipsoid.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp: // if deleting atom J via delflag and J has bonus data, then delete it -atom_vec_ellipsoid.cpp: // if atom I has bonus data, reset I's bonus.ilocal to loc J -atom_vec_ellipsoid.cpp: // do NOT do this if self-copy (I=J) since I's bonus data is already deleted -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp: // reset ellipsoid mass -atom_vec_ellipsoid.cpp: // previously stored density in rmass -atom_vec_ellipsoid.cpp: rmass[m] *= 4.0*MY_PI/3.0 * shape[0]*shape[1]*shape[2]; -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp: buf[i][3] = rmass[i] / (4.0*MY_PI/3.0 * shape[0]*shape[1]*shape[2]); -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp: buf[1] = rmass[i] / (4.0*MY_PI/3.0 * shape[0]*shape[1]*shape[2]); -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_ellipsoid.cpp:/* ---------------------------------------------------------------------- -atom_vec_ellipsoid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_vec_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // build list of all known atom styles -atom_vec_hybrid.cpp: // allocate list of sub-styles as big as possibly needed if no extra args -atom_vec_hybrid.cpp: // allocate each sub-style -atom_vec_hybrid.cpp: // call process_args() with set of args that are not atom style names -atom_vec_hybrid.cpp: // use known_style() to determine which args these are -atom_vec_hybrid.cpp: // free allstyles created by build_styles() -atom_vec_hybrid.cpp: // hybrid settings are MAX or MIN of sub-style settings -atom_vec_hybrid.cpp: // hybrid sizes are minimal values plus extra values for each sub-style -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // sub-styles perform all reallocation -atom_vec_hybrid.cpp: // turn off nextra_grow so hybrid can do that once below -atom_vec_hybrid.cpp: // insure hybrid local ptrs and sub-style ptrs are up to date -atom_vec_hybrid.cpp: // for sub-styles, do this in case -atom_vec_hybrid.cpp: // multiple sub-style reallocs of same array occurred -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // pack sub-style contributions as contiguous chunks -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // pack sub-style contributions as contiguous chunks -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // unpack sub-style contributions as contiguous chunks -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // unpack sub-style contributions as contiguous chunks -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // pack sub-style contributions as contiguous chunks -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // unpack sub-style contributions as contiguous chunks -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // pack sub-style contributions as contiguous chunks -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // pack sub-style contributions as contiguous chunks -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // unpack sub-style contributions as contiguous chunks -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // unpack sub-style contributions as contiguous chunks -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // each sub-style parses sub-style specific values -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: // each sub-style parses sub-style specific values -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp: int index = multiindex/nstyles; -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_hybrid.cpp:/* ---------------------------------------------------------------------- -atom_vec_hybrid.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_vec_line.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp: // if deleting atom J via delflag and J has bonus data, then delete it -atom_vec_line.cpp: // if atom I has bonus data, reset I's bonus.ilocal to loc J -atom_vec_line.cpp: // do NOT do this if self-copy (I=J) since I's bonus data is already deleted -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp: // also set radius = half of length -atom_vec_line.cpp: // unless value = 0.0, then set diameter = 1.0 -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp: rmass[nlocal] = 4.0*MY_PI/3.0 * radius[nlocal]*radius[nlocal]*radius[nlocal]; -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp: rmass[nlocal] *= 4.0*MY_PI/3.0 * -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp: rmass[nlocal] *= 4.0*MY_PI/3.0 * -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp: if (dy >= 0.0) bonus[nlocal_bonus].theta = acos(dx/length); -atom_vec_line.cpp: else bonus[nlocal_bonus].theta = -acos(dx/length); -atom_vec_line.cpp: if (delta/length > EPSILON) -atom_vec_line.cpp: // reset line radius and mass -atom_vec_line.cpp: // rmass currently holds density -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp: buf[i][4] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); -atom_vec_line.cpp: else buf[i][4] = rmass[i]/bonus[line[i]].length; -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp: buf[2] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); -atom_vec_line.cpp: else buf[2] = rmass[i]/bonus[line[i]].length; -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* ---------------------------------------------------------------------- -atom_vec_line.cpp:------------------------------------------------------------------------- */ -atom_vec_line.cpp:/* -atom_vec_line.cpp: //if (comm->me == 1 && update->ntimestep == 873) -atom_vec_line.cpp: // printf("CCHK %s: %d %d: %d %d: %d %d\n", -atom_vec_line.cpp: // str,i,n,line[i],nlocal_bonus,bonus[line[i]].ilocal,iflag); -atom_vec_line.cpp:*/ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_vec_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp: // set radvary if particle diameters are time-varying due to fix adapt -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp: rmass[nlocal] = 4.0*MY_PI/3.0 * radius[nlocal]*radius[nlocal]*radius[nlocal]; -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp: rmass[nlocal] = 4.0*MY_PI/3.0 * -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp: rmass[nlocal] = 4.0*MY_PI/3.0 * -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp: buf[i][3] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp: else buf[1] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_sphere.cpp:/* ---------------------------------------------------------------------- -atom_vec_sphere.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_vec_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp: mass_type = 1; //check why -atom_vec_spin.cpp: //comm_x_only = 0; -atom_vec_spin.cpp: //comm_f_only = 1; -atom_vec_spin.cpp: size_data_atom = 9; //to check later -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp: //Allocating mag. quantities -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_spin.cpp:/* ---------------------------------------------------------------------- -atom_vec_spin.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -atom_vec_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp: // if deleting atom J via delflag and J has bonus data, then delete it -atom_vec_tri.cpp: // if atom I has bonus data, reset I's bonus.ilocal to loc J -atom_vec_tri.cpp: // do NOT do this if self-copy (I=J) since I's bonus data is already deleted -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp: // also set radius = distance from center to corner-pt = len(c1) -atom_vec_tri.cpp: // unless size = 0.0, then set diameter = 1.0 -atom_vec_tri.cpp: c1[0] = -size/2.0; -atom_vec_tri.cpp: c1[1] = -sqrt(3.0)/2.0 * size / 3.0; -atom_vec_tri.cpp: c2[0] = size/2.0; -atom_vec_tri.cpp: c2[1] = -sqrt(3.0)/2.0 * size / 3.0; -atom_vec_tri.cpp: c3[1] = sqrt(3.0)/2.0 * size * 2.0/3.0; -atom_vec_tri.cpp: inertia[0] = sqrt(3.0)/96.0 * size*size*size*size; -atom_vec_tri.cpp: inertia[1] = sqrt(3.0)/96.0 * size*size*size*size; -atom_vec_tri.cpp: inertia[2] = sqrt(3.0)/48.0 * size*size*size*size; -atom_vec_tri.cpp: c1[0] = -size/2.0; -atom_vec_tri.cpp: c1[1] = -sqrt(3.0)/2.0 * size / 3.0; -atom_vec_tri.cpp: c2[0] = size/2.0; -atom_vec_tri.cpp: c2[1] = -sqrt(3.0)/2.0 * size / 3.0; -atom_vec_tri.cpp: c3[1] = sqrt(3.0)/2.0 * size * 2.0/3.0; -atom_vec_tri.cpp: inertia[0] = sqrt(3.0)/96.0 * size*size*size*size; -atom_vec_tri.cpp: inertia[1] = sqrt(3.0)/96.0 * size*size*size*size; -atom_vec_tri.cpp: inertia[2] = sqrt(3.0)/48.0 * size*size*size*size; -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp: rmass[nlocal] = 4.0*MY_PI/3.0 * radius[nlocal]*radius[nlocal]*radius[nlocal]; -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp: rmass[nlocal] *= 4.0*MY_PI/3.0 * -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp: rmass[nlocal] *= 4.0*MY_PI/3.0 * -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp: // check for duplicate points -atom_vec_tri.cpp: // size = length of one edge -atom_vec_tri.cpp: // centroid = 1/3 of sum of vertices -atom_vec_tri.cpp: centroid[0] = (c1[0]+c2[0]+c3[0]) / 3.0; -atom_vec_tri.cpp: centroid[1] = (c1[1]+c2[1]+c3[1]) / 3.0; -atom_vec_tri.cpp: centroid[2] = (c1[2]+c2[2]+c3[2]) / 3.0; -atom_vec_tri.cpp: if (delta/size > EPSILON) -atom_vec_tri.cpp: // reset tri radius and mass -atom_vec_tri.cpp: // rmass currently holds density -atom_vec_tri.cpp: // tri area = 0.5 len(U x V), where U,V are edge vectors from one vertex -atom_vec_tri.cpp: // inertia = inertia tensor of triangle as 6-vector in Voigt notation -atom_vec_tri.cpp: // diagonalize inertia tensor via Jacobi rotations -atom_vec_tri.cpp: // bonus[].inertia = 3 eigenvalues = principal moments of inertia -atom_vec_tri.cpp: // evectors and exzy_space = 3 evectors = principal axes of triangle -atom_vec_tri.cpp: // enforce 3 orthogonal vectors as a right-handed coordinate system -atom_vec_tri.cpp: // flip 3rd vector if needed -atom_vec_tri.cpp: // create initial quaternion -atom_vec_tri.cpp: // bonus c1,c2,c3 = displacement of c1,c2,c3 from centroid -atom_vec_tri.cpp: // in basis of principal axes -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp: buf[i][4] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); -atom_vec_tri.cpp: buf[i][4] = rmass[i]/area; -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp: buf[2] = rmass[i] / (4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i]); -atom_vec_tri.cpp: buf[2] = rmass[i]/area; -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -atom_vec_tri.cpp:/* ---------------------------------------------------------------------- -atom_vec_tri.cpp:------------------------------------------------------------------------- */ -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -balance.cpp: http://lammps.sandia.gov, Sandia National Laboratories -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp://#define BALANCE_DEBUG 1 -balance.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files -balance.cpp:/* ---------------------------------------------------------------------- */ -balance.cpp:/* ---------------------------------------------------------------------- */ -balance.cpp: // check nfix in case all fixes have already been deleted -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: // parse required arguments -balance.cpp: // error checks -balance.cpp: // process remaining optional args -balance.cpp: // insure particles are in current box & update box via shrink-wrap -balance.cpp: // init entire system since comm->setup is done -balance.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc -balance.cpp: // must reset atom map after exchange() since it clears it -balance.cpp: // imbinit = initial imbalance -balance.cpp: // no load-balance if imbalance doesn't exceed threshold -balance.cpp: // unless switching from tiled to non tiled layout, then force rebalance -balance.cpp: // debug output of initial state -balance.cpp: // perform load-balance -balance.cpp: // style XYZ = explicit setting of cutting planes of logical 3d grid -balance.cpp: comm->xsplit[i] = i * 1.0/procgrid[0]; -balance.cpp: comm->ysplit[i] = i * 1.0/procgrid[1]; -balance.cpp: comm->zsplit[i] = i * 1.0/procgrid[2]; -balance.cpp: // style SHIFT = adjust cutting planes of logical 3d grid -balance.cpp: // style BISECTION = recursive coordinate bisectioning -balance.cpp: // reset proc sub-domains -balance.cpp: // for either brick or tiled comm style -balance.cpp: // move particles to new processors via irregular() -balance.cpp: // output of final result -balance.cpp: // check if any particles were lost -balance.cpp: // imbfinal = final imbalance -balance.cpp: // stats output -balance.cpp: fprintf(screen," initial/final max load/proc = %g %g\n", -balance.cpp: fprintf(screen," initial/final imbalance factor = %g %g\n", -balance.cpp: fprintf(logfile," initial/final max load/proc = %g %g\n", -balance.cpp: fprintf(logfile," initial/final imbalance factor = %g %g\n", -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: // count max number of weight settings -balance.cpp: // output file -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp: return imbalance = max load per proc / ave load per proc -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: if (maxcost > 0.0) imbalance = maxcost / (totalcost/nprocs); -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: // NOTE: this logic is specific to orthogonal boxes, not triclinic -balance.cpp: // shrink-wrap simulation box around atoms for input to RCB -balance.cpp: // leads to better-shaped sub-boxes when atoms are far from box boundaries -balance.cpp: // invoke RCB -balance.cpp: // then invert() to create list of proc assignments for my atoms -balance.cpp: // NOTE: (3/2017) can remove undocumented "old" option at some point -balance.cpp: // ditto in rcb.cpp -balance.cpp: // reset RCB lo/hi bounding box to full simulation box as needed -balance.cpp: // store RCB cut, dim, lo/hi box in CommTiled -balance.cpp: // cut and lo/hi need to be in fractional form so can -balance.cpp: // OK if changes by epsilon from what RCB used since atoms -balance.cpp: // will subsequently migrate to new owning procs by exchange() anyway -balance.cpp: // ditto for atoms exactly on lo/hi RCB box boundaries due to ties -balance.cpp: if (idim >= 0) comm->rcbcutfrac = (rcb->cut - boxlo[idim]) / prd[idim]; -balance.cpp: mysplit[0][0] = (lo[0] - boxlo[0]) / prd[0]; -balance.cpp: else mysplit[0][1] = (hi[0] - boxlo[0]) / prd[0]; -balance.cpp: mysplit[1][0] = (lo[1] - boxlo[1]) / prd[1]; -balance.cpp: else mysplit[1][1] = (hi[1] - boxlo[1]) / prd[1]; -balance.cpp: mysplit[2][0] = (lo[2] - boxlo[2]) / prd[2]; -balance.cpp: else mysplit[2][1] = (hi[2] - boxlo[2]) / prd[2]; -balance.cpp: // return list of procs to send my atoms to -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: // if current layout is TILED, set initial uniform splits in Comm -balance.cpp: // this gives starting point to subsequent shift balancing -balance.cpp: for (int i = 0; i < procgrid[0]; i++) xsplit[i] = i * 1.0/procgrid[0]; -balance.cpp: for (int i = 0; i < procgrid[1]; i++) ysplit[i] = i * 1.0/procgrid[1]; -balance.cpp: for (int i = 0; i < procgrid[2]; i++) zsplit[i] = i * 1.0/procgrid[2]; -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: // no balancing if no atoms -balance.cpp: // set delta for 1d balancing = root of threshold -balance.cpp: // root = # of dimensions being balanced on -balance.cpp: double delta = pow(stopthresh,1.0/ndim) - 1.0; -balance.cpp: // all balancing done in lamda coords -balance.cpp: // loop over dimensions in balance string -balance.cpp: // split = ptr to xyz split in Comm -balance.cpp: // initial count and sum -balance.cpp: // target[i] = desired sum at split I -balance.cpp: for (i = 0; i < np; i++) target[i] = totalcost/np * i; -balance.cpp: // lo[i] = closest split <= split[i] with a sum <= target -balance.cpp: // hi[i] = closest split >= split[i] with a sum >= target -balance.cpp: // iterate until balanced -balance.cpp: // stop if no change in splits, b/c all targets are met exactly -balance.cpp: // stop if all split sums are within delta of targets -balance.cpp: // this is a 1d test of particle count per slice -balance.cpp: // assumption is that this is sufficient accuracy -balance.cpp: // for 3d imbalance factor to reach threshold -balance.cpp: if (fabs(1.0*(sum[i]-target[i]))/target[i] > delta) doneflag = 0; -balance.cpp: // eliminate final adjacent splits that are duplicates -balance.cpp: // can happen if particle distribution is narrow and Nitermax is small -balance.cpp: // set lo = midpt between splits -balance.cpp: // spread duplicates out evenly between bounding midpts with non-duplicates -balance.cpp: // i,j = lo/hi indices of set of duplicate splits -balance.cpp: // delta = new spacing between duplicates -balance.cpp: // bounding midpts = lo[i-1] and lo[j] -balance.cpp: delta = (lo[j] - lo[i-1]) / (j-i+2); -balance.cpp: // sanity check on bad duplicate or inverted splits -balance.cpp: // zero or negative width sub-domains will break Comm class -balance.cpp: // should never happen if recursive multisection algorithm is correct -balance.cpp: /* -balance.cpp: */ -balance.cpp: // stop at this point in bstr if imbalance factor < threshold -balance.cpp: // this is a true 3d test of particle count per processor -balance.cpp: // restore real coords -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp: lo/hi = split values that bound current split -balance.cpp: update lo/hi to reflect sums at current split values -balance.cpp: recursive bisectioning zooms in on each cut by halving lo/hi -balance.cpp: return 0 if no changes in any splits, b/c they are all perfect -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: // reset lo/hi based on current sum and splits -balance.cpp: // insure lo is monotonically increasing, ties are OK -balance.cpp: // insure hi is monotonically decreasing, ties are OK -balance.cpp: // this effectively uses info from nearby splits -balance.cpp: // to possibly tighten bounds on lo/hi -balance.cpp: fraction = 1.0*(target[i]-losum[i]) / (hisum[i]-losum[i]); -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp: return imbalance factor = max load per proc / ave load per proc -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: // one proc's particles may map to many partitions, so must Allreduce -balance.cpp: if (maxcost > 0.0) imbalance = maxcost / (totalcost/nprocs); -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: // insure vec[lo] <= value < vec[hi] at every iteration -balance.cpp: // done when lo,hi are adjacent -balance.cpp: int index = (lo+hi)/2; -balance.cpp: index = (lo+hi)/2; -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: // Allgather each proc's sub-box -balance.cpp: // could use Gather, but that requires MPI to alloc memory -balance.cpp: // proc 0 writes out nodal coords -balance.cpp: // some will be duplicates -balance.cpp: // write out one square/cube per processor for 2d/3d -balance.cpp:/* ---------------------------------------------------------------------- -balance.cpp:------------------------------------------------------------------------- */ -balance.cpp: fprintf(stderr," Imbalance factor: %g\n",1.0*max*np/target[np]); -body.cpp:/* ---------------------------------------------------------------------- -body.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -body.cpp: http://lammps.sandia.gov, Sandia National Laboratories -body.cpp:------------------------------------------------------------------------- */ -body.cpp:/* ---------------------------------------------------------------------- */ -body.cpp:/* ---------------------------------------------------------------------- */ -bond.cpp:/* ---------------------------------------------------------------------- -bond.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -bond.cpp: http://lammps.sandia.gov, Sandia National Laboratories -bond.cpp:------------------------------------------------------------------------- */ -bond.cpp:/* ----------------------------------------------------------------------- -bond.cpp:------------------------------------------------------------------------- */ -bond.cpp:/* ---------------------------------------------------------------------- */ -bond.cpp:/* ---------------------------------------------------------------------- -bond.cpp:------------------------------------------------------------------------- */ -bond.cpp:/* ---------------------------------------------------------------------- -bond.cpp:------------------------------------------------------------------------- */ -bond.cpp: eflag_atom = eflag / 2; -bond.cpp: vflag_atom = vflag / 4; -bond.cpp: // reallocate per-atom arrays if necessary -bond.cpp: // zero accumulators -bond.cpp:/* ---------------------------------------------------------------------- -bond.cpp:------------------------------------------------------------------------- */ -bond.cpp:/* ---------------------------------------------------------------------- -bond.cpp: write a table of bond potential energy/force vs distance to a file -bond.cpp:------------------------------------------------------------------------- */ -bond.cpp: // parse optional arguments -bond.cpp: error->all(FLERR,"Invalid rlo/rhi values in bond_write command"); -bond.cpp: // open file in append mode -bond.cpp: // print header in format used by bond_style table -bond.cpp: // initialize potentials before evaluating bond potential -bond.cpp: // insures all bond coeffs are set and force constants -bond.cpp: // also initialize neighbor so that neighbor requests are processed -bond.cpp: // NOTE: might be safest to just do lmp->init() -bond.cpp: // evaluate energy and force at each of N distances -bond.cpp: // note that Bond::single() takes r**2 and returns f/r. -bond.cpp: const double dr = (outer-inner) / static_cast(n-1); -bond.cpp:/* ---------------------------------------------------------------------- */ -bond.cpp:/* ----------------------------------------------------------------------- -bond.cpp:-------------------------------------------------------------------------- */ -bond_hybrid.cpp:/* ---------------------------------------------------------------------- -bond_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -bond_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories -bond_hybrid.cpp:------------------------------------------------------------------------- */ -bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ -bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ -bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ -bond_hybrid.cpp: // save ptrs to original bondlist -bond_hybrid.cpp: // if this is re-neighbor step, create sub-style bondlists -bond_hybrid.cpp: // nbondlist[] = length of each sub-style list -bond_hybrid.cpp: // realloc sub-style bondlist if necessary -bond_hybrid.cpp: // load sub-style bondlist with 3 values from original bondlist -bond_hybrid.cpp: // call each sub-style's compute function -bond_hybrid.cpp: // set neighbor->bondlist to sub-style bondlist before call -bond_hybrid.cpp: // accumulate sub-style global/peratom energy/virial in hybrid -bond_hybrid.cpp: // restore ptrs to original bondlist -bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ -bond_hybrid.cpp:/* ---------------------------------------------------------------------- -bond_hybrid.cpp:------------------------------------------------------------------------- */ -bond_hybrid.cpp: // delete old lists, since cannot just change settings -bond_hybrid.cpp: // count sub-styles by skipping numeric args -bond_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric word -bond_hybrid.cpp: // need a better way to skip these exceptions -bond_hybrid.cpp: // allocate list of sub-styles -bond_hybrid.cpp: // allocate each sub-style and call its settings() with subset of args -bond_hybrid.cpp: // allocate uses suffix, but don't store suffix version in keywords, -bond_hybrid.cpp: // else syntax in coeff() will not match -bond_hybrid.cpp: // define subset of args for a sub-style by skipping numeric args -bond_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric -bond_hybrid.cpp: // need a better way to skip these exceptions -bond_hybrid.cpp:/* ---------------------------------------------------------------------- -bond_hybrid.cpp:---------------------------------------------------------------------- */ -bond_hybrid.cpp: // 2nd arg = bond sub-style name -bond_hybrid.cpp: // allow for "none" as valid sub-style name -bond_hybrid.cpp: // move 1st arg to 2nd arg -bond_hybrid.cpp: // just copy ptrs, since arg[] points into original input line -bond_hybrid.cpp: // invoke sub-style coeff() starting with 1st arg -bond_hybrid.cpp: // set setflag and which type maps to which sub-style -bond_hybrid.cpp: // if sub-style is none: set hybrid setflag, wipe out map -bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ -bond_hybrid.cpp:/* ---------------------------------------------------------------------- -bond_hybrid.cpp:------------------------------------------------------------------------- */ -bond_hybrid.cpp:/* ---------------------------------------------------------------------- -bond_hybrid.cpp:------------------------------------------------------------------------- */ -bond_hybrid.cpp:/* ---------------------------------------------------------------------- -bond_hybrid.cpp:------------------------------------------------------------------------- */ -bond_hybrid.cpp:/* ---------------------------------------------------------------------- */ -bond_hybrid.cpp:/* ---------------------------------------------------------------------- -bond_hybrid.cpp:------------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- -bond_zero.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -bond_zero.cpp: http://lammps.sandia.gov, Sandia National Laboratories -bond_zero.cpp:------------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- -bond_zero.cpp:------------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- -bond_zero.cpp:------------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- -bond_zero.cpp:------------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- -bond_zero.cpp:------------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- -bond_zero.cpp:------------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- -bond_zero.cpp:------------------------------------------------------------------------- */ -bond_zero.cpp:/* ---------------------------------------------------------------------- */ -change_box.cpp:/* ---------------------------------------------------------------------- -change_box.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -change_box.cpp: http://lammps.sandia.gov, Sandia National Laboratories -change_box.cpp:------------------------------------------------------------------------- */ -change_box.cpp:/* ---------------------------------------------------------------------- */ -change_box.cpp:/* ---------------------------------------------------------------------- */ -change_box.cpp: // group -change_box.cpp: // parse operation arguments -change_box.cpp: // allocate ops to max possible length -change_box.cpp: // volume option does not increment nops -change_box.cpp: // read options from end of input line -change_box.cpp: // compute scale factors if FINAL,DELTA used since they have distance units -change_box.cpp: // perform sequence of operations -change_box.cpp: // first insure atoms are in current box & update box via shrink-wrap -change_box.cpp: // no exchange() since doesn't matter if atoms are assigned to correct procs -change_box.cpp: // save current box state so can remap atoms from it, if requested -change_box.cpp: "Cannot change box ortho/triclinic with dumps defined"); -change_box.cpp: "Cannot change box ortho/triclinic with " -change_box.cpp: "Cannot change box ortho/triclinic with dumps defined"); -change_box.cpp: "Cannot change box ortho/triclinic with " -change_box.cpp: // convert atoms to lamda coords, using last box state -change_box.cpp: // convert atoms back to box coords, using current box state -change_box.cpp: // save current box state -change_box.cpp: // clean up -change_box.cpp: // apply shrink-wrap boundary conditions -change_box.cpp: // move atoms back inside simulation box and to new processors -change_box.cpp: // use remap() instead of pbc() -change_box.cpp: // in case box moved a long distance relative to atoms -change_box.cpp: // use irregular() in case box moved a long distance relative to atoms -change_box.cpp: // check if any atoms were lost -change_box.cpp:/* ---------------------------------------------------------------------- -change_box.cpp:------------------------------------------------------------------------- */ -change_box.cpp:/* ---------------------------------------------------------------------- -change_box.cpp:------------------------------------------------------------------------- */ -change_box.cpp:/* ---------------------------------------------------------------------- -change_box.cpp: reset box lengths of dim1/2 to preserve old volume -change_box.cpp:------------------------------------------------------------------------- */ -change_box.cpp: // invoke set_initial_box() -change_box.cpp: // in case change by caller to dim3 was invalid or on shrink-wrapped dim -change_box.cpp: // calculate newvol using boxlo/hi since xyz prd are not yet reset -change_box.cpp: double scale = oldvol/newvol; -change_box.cpp: // change dim1 only -change_box.cpp: // change dim1 and dim2, keeping their relative aspect ratio constant -change_box.cpp: // both are scaled by sqrt(scale) -citeme.cpp:/* ---------------------------------------------------------------------- -citeme.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -citeme.cpp: http://lammps.sandia.gov, Sandia National Laboratories -citeme.cpp:------------------------------------------------------------------------- */ -citeme.cpp: "following references. See http://lammps.sandia.gov/cite.html\n" -citeme.cpp:/* ---------------------------------------------------------------------- */ -citeme.cpp:/* ---------------------------------------------------------------------- -citeme.cpp:------------------------------------------------------------------------- */ -citeme.cpp:/* ---------------------------------------------------------------------- -citeme.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -comm_brick.cpp: http://lammps.sandia.gov, Sandia National Laboratories -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:enum{SINGLE,MULTI}; // same as in Comm -comm_brick.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files -comm_brick.cpp:/* ---------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- */ -comm_brick.cpp://IMPORTANT: we *MUST* pass "*oldcomm" to the Comm initializer here, as -comm_brick.cpp:// the code below *requires* that the (implicit) copy constructor -comm_brick.cpp:// for Comm is run and thus creating a shallow copy of "oldcomm". -comm_brick.cpp:// The call to Comm::copy_arrays() then converts the shallow copy -comm_brick.cpp:// into a deep copy of the class with the new layout. -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // bufextra = max size of one exchanged atom -comm_brick.cpp: // = allowed overflow of sendbuf in exchange() -comm_brick.cpp: // atomvec, fix reset these 2 maxexchange values if needed -comm_brick.cpp: // only necessary if their size > BUFEXTRA -comm_brick.cpp:/* ---------------------------------------------------------------------- */ -comm_brick.cpp: // memory for multi-style communication -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // cutghost[] = max distance at which ghost atoms need to be acquired -comm_brick.cpp: // for orthogonal: -comm_brick.cpp: // cutghost is in box coords = neigh->cutghost in all 3 dims -comm_brick.cpp: // for triclinic: -comm_brick.cpp: // neigh->cutghost = distance between tilted planes in box coords -comm_brick.cpp: // cutghost is in lamda coords = distance between those planes -comm_brick.cpp: // for multi: -comm_brick.cpp: // cutghostmulti = same as cutghost, only for each atom type -comm_brick.cpp: // recvneed[idim][0/1] = # of procs away I recv atoms from, within cutghost -comm_brick.cpp: // 0 = from left, 1 = from right -comm_brick.cpp: // do not cross non-periodic boundaries, need[2] = 0 for 2d -comm_brick.cpp: // sendneed[idim][0/1] = # of procs away I send atoms to -comm_brick.cpp: // 0 = to left, 1 = to right -comm_brick.cpp: // set equal to recvneed[idim][1/0] of neighbor proc -comm_brick.cpp: // maxneed[idim] = max procs away any proc recvs atoms in either direction -comm_brick.cpp: // layout = UNIFORM = uniform sized sub-domains: -comm_brick.cpp: // maxneed is directly computable from sub-domain size -comm_brick.cpp: // limit to procgrid-1 for non-PBC -comm_brick.cpp: // recvneed = maxneed except for procs near non-PBC -comm_brick.cpp: // sendneed = recvneed of neighbor on each side -comm_brick.cpp: // layout = NONUNIFORM = non-uniform sized sub-domains: -comm_brick.cpp: // compute recvneed via updown() which accounts for non-PBC -comm_brick.cpp: // sendneed = recvneed of neighbor on each side -comm_brick.cpp: // maxneed via Allreduce() of recvneed -comm_brick.cpp: maxneed[0] = static_cast (cutghost[0] * procgrid[0] / prd[0]) + 1; -comm_brick.cpp: maxneed[1] = static_cast (cutghost[1] * procgrid[1] / prd[1]) + 1; -comm_brick.cpp: maxneed[2] = static_cast (cutghost[2] * procgrid[2] / prd[2]) + 1; -comm_brick.cpp: // allocate comm memory -comm_brick.cpp: // setup parameters for each exchange: -comm_brick.cpp: // sendproc = proc to send to at each swap -comm_brick.cpp: // recvproc = proc to recv from at each swap -comm_brick.cpp: // for mode SINGLE: -comm_brick.cpp: // slablo/slabhi = boundaries for slab of atoms to send at each swap -comm_brick.cpp: // use -BIG/midpt/BIG to insure all atoms included even if round-off occurs -comm_brick.cpp: // if round-off, atoms recvd across PBC can be < or > than subbox boundary -comm_brick.cpp: // note that borders() only loops over subset of atoms during each swap -comm_brick.cpp: // treat all as PBC here, non-PBC is handled in borders() via r/s need[][] -comm_brick.cpp: // for mode MULTI: -comm_brick.cpp: // multilo/multihi is same, with slablo/slabhi for each atom type -comm_brick.cpp: // pbc_flag: 0 = nothing across a boundary, 1 = something across a boundary -comm_brick.cpp: // pbc = -1/0/1 for PBC factor in each of 3/6 orthogonal/triclinic dirs -comm_brick.cpp: // for triclinic, slablo/hi and pbc_border will be used in lamda (0-1) coords -comm_brick.cpp: // 1st part of if statement is sending to the west/south/down -comm_brick.cpp: // 2nd part of if statement is sending to the east/north/up -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp: walk up/down the extent of nearby processors in dim and dir -comm_brick.cpp: dir = 0/1 = walk to left/right -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: frac = cutghost[dim]/prd; -comm_brick.cpp: frac = cutghost[dim]/prd; -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp: other per-atom attributes may also be sent via pack/unpack routines -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // exchange data with another proc -comm_brick.cpp: // if other proc is self, just copy -comm_brick.cpp: // if comm_x_only set, exchange or copy directly to x, don't unpack -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp: other per-atom attributes may also be sent via pack/unpack routines -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // exchange data with another proc -comm_brick.cpp: // if other proc is self, just copy -comm_brick.cpp: // if comm_f_only set, exchange or copy directly from f, don't pack -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // clear global->local map for owned and ghost atoms -comm_brick.cpp: // b/c atoms migrate to new procs in exchange() and -comm_brick.cpp: // new ghosts are created in borders() -comm_brick.cpp: // map_set() is done at end of borders() -comm_brick.cpp: // clear ghost count and any ghost bonus data internal to AtomVec -comm_brick.cpp: // insure send buf is large enough for single atom -comm_brick.cpp: // bufextra = max size of one atom = allowed overflow of sendbuf -comm_brick.cpp: // fixes can change per-atom size requirement on-the-fly -comm_brick.cpp: // subbox bounds for orthogonal or triclinic -comm_brick.cpp: // loop over dimensions -comm_brick.cpp: // fill buffer with atoms leaving my box, using < and >= -comm_brick.cpp: // when atom is deleted, fill it in with last atom -comm_brick.cpp: // send/recv atoms in both directions -comm_brick.cpp: // send size of message first so receiver can realloc buf_recv if needed -comm_brick.cpp: // if 1 proc in dimension, no send/recv -comm_brick.cpp: // set nrecv = 0 so buf_send atoms will be lost -comm_brick.cpp: // if 2 procs in dimension, single send/recv -comm_brick.cpp: // if more than 2 procs in dimension, send/recv to both neighbors -comm_brick.cpp: // check incoming atoms to see if they are in my box -comm_brick.cpp: // if so, add to my list -comm_brick.cpp: // box check is only for this dimension, -comm_brick.cpp: // atom may be passed to another proc in later dims -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // do swaps over all 3 dimensions -comm_brick.cpp: // find atoms within slab boundaries lo/hi using <= and >= -comm_brick.cpp: // check atoms between nfirst and nlast -comm_brick.cpp: // for first swaps in a dim, check owned and ghost -comm_brick.cpp: // for later swaps in a dim, only check newly arrived ghosts -comm_brick.cpp: // store sent atom indices in sendlist for use in future timesteps -comm_brick.cpp: // sendflag = 0 if I do not send on this swap -comm_brick.cpp: // sendneed test indicates receiver no longer requires data -comm_brick.cpp: // e.g. due to non-PBC or non-uniform sub-domains -comm_brick.cpp: if (ineed/2 >= sendneed[dim][ineed % 2]) sendflag = 0; -comm_brick.cpp: // find send atoms according to SINGLE vs MULTI -comm_brick.cpp: // all atoms eligible versus only atoms in bordergroup -comm_brick.cpp: // can only limit loop to bordergroup for first sends (ineed < 2) -comm_brick.cpp: // on these sends, break loop in two: owned (in group) and ghost -comm_brick.cpp: // pack up list of border atoms -comm_brick.cpp: // swap atoms with other proc -comm_brick.cpp: // no MPI calls except SendRecv if nsend/nrecv = 0 -comm_brick.cpp: // put incoming ghosts at end of my atom arrays -comm_brick.cpp: // if swapping with self, simply copy, no messages -comm_brick.cpp: // unpack buffer -comm_brick.cpp: // set all pointers & counters -comm_brick.cpp: // insure send/recv buffers are long enough for all forward & reverse comm -comm_brick.cpp: // reset global->local map -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // pack buffer -comm_brick.cpp: // exchange with another proc -comm_brick.cpp: // if self, set recv buffer to send buffer -comm_brick.cpp: // unpack buffer -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // pack buffer -comm_brick.cpp: // exchange with another proc -comm_brick.cpp: // if self, set recv buffer to send buffer -comm_brick.cpp: // unpack buffer -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp: size/nsize used only to set recv buffer limit -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // pack buffer -comm_brick.cpp: // exchange with another proc -comm_brick.cpp: // if self, set recv buffer to send buffer -comm_brick.cpp: // unpack buffer -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp: size/nsize used only to set recv buffer limit -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // pack buffer -comm_brick.cpp: // exchange with another proc -comm_brick.cpp: // if self, set recv buffer to send buffer -comm_brick.cpp: // unpack buffer -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp: handshake sizes before each Irecv/Send to insure buf_recv is big enough -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // pack buffer -comm_brick.cpp: // exchange with another proc -comm_brick.cpp: // if self, set recv buffer to send buffer -comm_brick.cpp: // unpack buffer -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // pack buffer -comm_brick.cpp: // exchange with another proc -comm_brick.cpp: // if self, set recv buffer to send buffer -comm_brick.cpp: // unpack buffer -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // pack buffer -comm_brick.cpp: // exchange with another proc -comm_brick.cpp: // if self, set recv buffer to send buffer -comm_brick.cpp: // unpack buffer -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // pack buffer -comm_brick.cpp: // exchange with another proc -comm_brick.cpp: // if self, set recv buffer to send buffer -comm_brick.cpp: // unpack buffer -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // pack buffer -comm_brick.cpp: // exchange with another proc -comm_brick.cpp: // if self, set recv buffer to send buffer -comm_brick.cpp: // unpack buffer -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // insure send/recv bufs are big enough for nsize -comm_brick.cpp: // based on smax/rmax from most recent borders() invocation -comm_brick.cpp: // pack buffer -comm_brick.cpp: // exchange with another proc -comm_brick.cpp: // if self, set recv buffer to send buffer -comm_brick.cpp: // unpack buffer -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: // loop over dimensions -comm_brick.cpp: // no exchange if only one proc in a dimension -comm_brick.cpp: // send/recv info in both directions using same buf_recv -comm_brick.cpp: // if 2 procs in dimension, single send/recv -comm_brick.cpp: // if more than 2 procs in dimension, send/recv to both neighbors -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp: if flag = 0, don't need to realloc with copy, just free/malloc -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp: free/malloc the size of the recv buffer as needed with BUFFACTOR -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp:/* ---------------------------------------------------------------------- -comm_brick.cpp:------------------------------------------------------------------------- */ -comm_brick.cpp: bytes += nprocs * sizeof(int); // grid2proc -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -comm.cpp: http://lammps.sandia.gov, Sandia National Laboratories -comm.cpp:------------------------------------------------------------------------- */ -comm.cpp:#define BUFMIN 1000 // also in comm styles -comm.cpp:enum{SINGLE,MULTI}; // same as in Comm sub-styles -comm.cpp:enum{MULTIPLE}; // same as in ProcMap -comm.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files -comm.cpp:/* ---------------------------------------------------------------------- */ -comm.cpp: // use of OpenMP threads -comm.cpp: // query OpenMP for number of threads/process set by user at run-time -comm.cpp: // if the OMP_NUM_THREADS environment variable is not set, we default -comm.cpp: // to using 1 thread. This follows the principle of the least surprise, -comm.cpp: // while practically all OpenMP implementations violate it by using -comm.cpp: // as many threads as there are (virtual) CPU cores by default. -comm.cpp: // enforce consistent number of threads across all MPI tasks -comm.cpp:/* ---------------------------------------------------------------------- */ -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp: all public/protected vectors/arrays in parent Comm class must be copied -comm.cpp:------------------------------------------------------------------------- */ -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp:------------------------------------------------------------------------- */ -comm.cpp: // check warn if any proc's subbox is smaller than neigh skin -comm.cpp: // since may lead to lost atoms in exchange() -comm.cpp: // really should check every exchange() in case box size is shrinking -comm.cpp: // but seems overkill to do that (fix balance does perform this check) -comm.cpp: // comm_only = 1 if only x,f are exchanged in forward/reverse comm -comm.cpp: // comm_x_only = 0 if ghost_velocity since velocities are added -comm.cpp: // set per-atom sizes for forward/reverse/border comm -comm.cpp: // augment by velocity and fix quantities if needed -comm.cpp: // per-atom limits for communication -comm.cpp: // maxexchange = max # of datums in exchange comm, set in exchange() -comm.cpp: // maxforward = # of datums in largest forward comm -comm.cpp: // maxreverse = # of datums in largest reverse comm -comm.cpp: // query pair,fix,compute,dump for their requirements -comm.cpp: // pair style can force reverse comm even if newton off -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp:------------------------------------------------------------------------- */ -comm.cpp: // need to reset cutghostuser when switching comm mode -comm.cpp: // need to reset cutghostuser when switching comm mode -comm.cpp: "Use cutoff/multi keyword to set cutoff in multi mode"); -comm.cpp: } else if (strcmp(arg[iarg],"cutoff/multi") == 0) { -comm.cpp: "Cannot set cutoff/multi before simulation box is defined"); -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp:------------------------------------------------------------------------- */ -comm.cpp: else if (strcmp(arg[iarg+1],"cart/reorder") == 0) mapflag = CARTREORDER; -comm.cpp: // only receiver has otherflag dependency -comm.cpp: // error checks -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp:------------------------------------------------------------------------- */ -comm.cpp: // recv 3d proc grid of another partition if my 3d grid depends on it -comm.cpp: // create ProcMap class to create 3d grid and map procs to it -comm.cpp: // create 3d grid of processors -comm.cpp: // produces procgrid and coregrid (if relevant) -comm.cpp: // error check on procgrid -comm.cpp: // should not be necessary due to ProcMap -comm.cpp: // grid2proc[i][j][k] = proc that owns i,j,k location in 3d grid -comm.cpp: // map processor IDs to 3d processor grid -comm.cpp: // produces myloc, procneigh, grid2proc -comm.cpp: // print 3d grid info to screen and logfile -comm.cpp: // print 3d grid details to outfile -comm.cpp: // free ProcMap class -comm.cpp: // set xsplit,ysplit,zsplit for uniform spacings -comm.cpp: for (int i = 0; i < procgrid[0]; i++) xsplit[i] = i * 1.0/procgrid[0]; -comm.cpp: for (int i = 0; i < procgrid[1]; i++) ysplit[i] = i * 1.0/procgrid[1]; -comm.cpp: for (int i = 0; i < procgrid[2]; i++) zsplit[i] = i * 1.0/procgrid[2]; -comm.cpp: // set lamda box params after procs are assigned -comm.cpp: // only set once unless load-balancing occurs -comm.cpp: // send my 3d proc grid to another partition if requested -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp:------------------------------------------------------------------------- */ -comm.cpp: // initialize triclinic b/c coord2proc can be called before Comm::init() -comm.cpp: // via Irregular::migrate_atoms() -comm.cpp: igx = static_cast (procgrid[0] * (x[0]-boxlo[0]) / prd[0]); -comm.cpp: igy = static_cast (procgrid[1] * (x[1]-boxlo[1]) / prd[1]); -comm.cpp: igz = static_cast (procgrid[2] * (x[2]-boxlo[2]) / prd[2]); -comm.cpp: igx = binary((x[0]-boxlo[0])/prd[0],procgrid[0],xsplit); -comm.cpp: igy = binary((x[1]-boxlo[1])/prd[1],procgrid[1],ysplit); -comm.cpp: igz = binary((x[2]-boxlo[2])/prd[2],procgrid[2],zsplit); -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp:------------------------------------------------------------------------- */ -comm.cpp: // insure vec[lo] <= value < vec[hi] at every iteration -comm.cpp: // done when lo,hi are adjacent -comm.cpp: int index = (lo+hi)/2; -comm.cpp: index = (lo+hi)/2; -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp: callback() is invoked to allow caller to process/update each proc's inbuf -comm.cpp:------------------------------------------------------------------------- */ -comm.cpp: // no need to communicate without data -comm.cpp: if (self || loop < nprocs-1) callback(nbytes/nper,buf); -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp:------------------------------------------------------------------------- */ -comm.cpp:/* ---------------------------------------------------------------------- -comm.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -comm_tiled.cpp: http://lammps.sandia.gov, Sandia National Laboratories -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:enum{SINGLE,MULTI}; // same as in Comm -comm_tiled.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files -comm_tiled.cpp:/* ---------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- */ -comm_tiled.cpp://IMPORTANT: we *MUST* pass "*oldcomm" to the Comm initializer here, as -comm_tiled.cpp:// the code below *requires* that the (implicit) copy constructor -comm_tiled.cpp:// for Comm is run and thus creating a shallow copy of "oldcomm". -comm_tiled.cpp:// The call to Comm::copy_arrays() then converts the shallow copy -comm_tiled.cpp:// into a deep copy of the class with the new layout. -comm_tiled.cpp:/* ---------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // bufextra = max size of one exchanged atom -comm_tiled.cpp: // = allowed overflow of sendbuf in exchange() -comm_tiled.cpp: // atomvec, fix reset these 2 maxexchange values if needed -comm_tiled.cpp: // only necessary if their size > BUFEXTRA -comm_tiled.cpp:/* ---------------------------------------------------------------------- */ -comm_tiled.cpp: // temporary restrictions -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // domain properties used in setup method and methods it calls -comm_tiled.cpp: // set function pointers -comm_tiled.cpp: // if RCB decomp exists and just changed, gather needed global RCB info -comm_tiled.cpp: // set cutoff for comm forward and comm reverse -comm_tiled.cpp: // check that cutoff < any periodic box length -comm_tiled.cpp: // if cut = 0.0, set to epsilon to induce nearest neighbor comm -comm_tiled.cpp: // this is b/c sendproc is used below to infer touching exchange procs -comm_tiled.cpp: // exchange procs will be empty (leading to lost atoms) if sendproc = 0 -comm_tiled.cpp: // will reset sendproc/etc to 0 after exchange is setup, down below -comm_tiled.cpp: // setup forward/reverse communication -comm_tiled.cpp: // loop over 6 swap directions -comm_tiled.cpp: // determine which procs I will send to and receive from in each swap -comm_tiled.cpp: // done by intersecting ghost box with all proc sub-boxes it overlaps -comm_tiled.cpp: // sets nsendproc, nrecvproc, sendproc, recvproc -comm_tiled.cpp: // sets sendother, recvother, sendself, pbc_flag, pbc, sendbox -comm_tiled.cpp: // resets nprocmax -comm_tiled.cpp: // one = first ghost box in same periodic image -comm_tiled.cpp: // two = second ghost box wrapped across periodic boundary -comm_tiled.cpp: // either may not exist -comm_tiled.cpp: // noverlap = # of overlaps of box1/2 with procs via box_drop() -comm_tiled.cpp: // overlap = list of overlapping procs -comm_tiled.cpp: // if overlap with self, indexme = index of me in list -comm_tiled.cpp: // if self is in overlap list, move it to end of list -comm_tiled.cpp: // reallocate 2nd dimensions of all send/recv arrays, based on noverlap -comm_tiled.cpp: // # of sends of this swap = # of recvs of iswap +/- 1 -comm_tiled.cpp: // overlap how has list of noverlap procs -comm_tiled.cpp: // includes PBC effects -comm_tiled.cpp: // compute sendbox for each of my sends -comm_tiled.cpp: // obox = intersection of ghostbox with other proc's sub-domain -comm_tiled.cpp: // sbox = what I need to send to other proc -comm_tiled.cpp: // = sublo to MIN(sublo+cut,subhi) in idim, for idir = 0 -comm_tiled.cpp: // = MIN(subhi-cut,sublo) to subhi in idim, for idir = 1 -comm_tiled.cpp: // = obox in other 2 dims -comm_tiled.cpp: // if sbox touches other proc's sub-box boundaries in lower dims, -comm_tiled.cpp: // extend sbox in those lower dims to include ghost atoms -comm_tiled.cpp: // setup exchange communication = subset of forward/reverse comm procs -comm_tiled.cpp: // loop over dimensions -comm_tiled.cpp: // determine which procs I will exchange with in each dimension -comm_tiled.cpp: // subset of procs that touch my proc in forward/reverse comm -comm_tiled.cpp: // sets nexchproc & exchproc, resets nexchprocmax -comm_tiled.cpp: // overlap = list of procs that touch my sub-box in idim -comm_tiled.cpp: // proc can appear twice in list if touches in both directions -comm_tiled.cpp: // 2nd add-to-list checks to insure each proc appears exactly once -comm_tiled.cpp: // reallocate exchproc and exchnum if needed based on noverlap -comm_tiled.cpp: // reset sendproc/etc to 0 if cut is really 0.0 -comm_tiled.cpp: // reallocate MPI Requests and Statuses as needed -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: other per-atom attributes may also be sent via pack/unpack routines -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // exchange data with another set of procs in each swap -comm_tiled.cpp: // post recvs from all procs except self -comm_tiled.cpp: // send data to all procs except self -comm_tiled.cpp: // copy data to self if sendself is set -comm_tiled.cpp: // wait on all procs except self and unpack received data -comm_tiled.cpp: // if comm_x_only set, exchange or copy directly to x, don't unpack -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: other per-atom attributes may also be sent via pack/unpack routines -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // exchange data with another set of procs in each swap -comm_tiled.cpp: // post recvs from all procs except self -comm_tiled.cpp: // send data to all procs except self -comm_tiled.cpp: // copy data to self if sendself is set -comm_tiled.cpp: // wait on all procs except self and unpack received data -comm_tiled.cpp: // if comm_f_only set, exchange or copy directly from f, don't pack -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // clear global->local map for owned and ghost atoms -comm_tiled.cpp: // b/c atoms migrate to new procs in exchange() and -comm_tiled.cpp: // new ghosts are created in borders() -comm_tiled.cpp: // map_set() is done at end of borders() -comm_tiled.cpp: // clear ghost count and any ghost bonus data internal to AtomVec -comm_tiled.cpp: // insure send buf is large enough for single atom -comm_tiled.cpp: // bufextra = max size of one atom = allowed overflow of sendbuf -comm_tiled.cpp: // fixes can change per-atom size requirement on-the-fly -comm_tiled.cpp: // domain properties used in exchange method and methods it calls -comm_tiled.cpp: // subbox bounds for orthogonal or triclinic -comm_tiled.cpp: // loop over dimensions -comm_tiled.cpp: // fill buffer with atoms leaving my box, using < and >= -comm_tiled.cpp: // when atom is deleted, fill it in with last atom -comm_tiled.cpp: // send and recv atoms from neighbor procs that touch my sub-box in dim -comm_tiled.cpp: // no send/recv with self -comm_tiled.cpp: // send size of message first -comm_tiled.cpp: // receiver may receive multiple messages, realloc buf_recv if needed -comm_tiled.cpp: // check incoming atoms to see if I own it and they are in my box -comm_tiled.cpp: // if so, add to my list -comm_tiled.cpp: // box check is only for this dimension, -comm_tiled.cpp: // atom may be passed to another proc in later dims -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: one list is created per swap/proc that will be made -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // send/recv max one = max # of atoms in single send/recv for any swap -comm_tiled.cpp: // send/recv max all = max # of atoms in all sends/recvs within any swap -comm_tiled.cpp: // loop over swaps in all dimensions -comm_tiled.cpp: // find atoms within sendboxes using >= and < -comm_tiled.cpp: // hi test with ">" is important b/c don't want to send an atom -comm_tiled.cpp: // in lower dim (on boundary) that a proc will recv again in higher dim -comm_tiled.cpp: // for x-dim swaps, check owned atoms -comm_tiled.cpp: // for yz-dim swaps, check owned and ghost atoms -comm_tiled.cpp: // store sent atom indices in sendlist for use in future timesteps -comm_tiled.cpp: // NOTE: assume SINGLE mode, add logic for MULTI mode later -comm_tiled.cpp: // send sendnum counts to procs who recv from me except self -comm_tiled.cpp: // copy data to self if sendself is set -comm_tiled.cpp: // setup other per swap/proc values from sendnum and recvnum -comm_tiled.cpp: // insure send/recv buffers are large enough for this border comm swap -comm_tiled.cpp: // swap atoms with other procs using pack_border(), unpack_border() -comm_tiled.cpp: // use Waitall() instead of Waitany() because calls to unpack_border() -comm_tiled.cpp: // must increment per-atom arrays in ascending order -comm_tiled.cpp: // increment ghost atoms -comm_tiled.cpp: // insure send/recv buffers are long enough for all forward & reverse comm -comm_tiled.cpp: // send buf is for one forward or reverse sends to one proc -comm_tiled.cpp: // recv buf is for all forward or reverse recvs in one swap -comm_tiled.cpp: // reset global->local map -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: size/nsize used only to set recv buffer limit -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: size/nsize used only to set recv buffer limit -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // insure send/recv bufs are big enough for nsize -comm_tiled.cpp: // based on smaxone/rmaxall from most recent borders() invocation -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: determine overlap list of Noverlap procs the lo/hi box overlaps -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // NOTE: this is not triclinic compatible -comm_tiled.cpp: // NOTE: these error messages are internal sanity checks -comm_tiled.cpp: // should not occur, can be removed at some point -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: determine overlap list of Noverlap procs the lo/hi box overlaps -comm_tiled.cpp: no need to split lo/hi box as recurse b/c OK if box extends outside RCB box -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // end recursion when partition is a single proc -comm_tiled.cpp: // add proc to overlap list -comm_tiled.cpp: // drop box on each side of cut it extends beyond -comm_tiled.cpp: // use > and < criteria so does not include a box it only touches -comm_tiled.cpp: // procmid = 1st processor in upper half of partition -comm_tiled.cpp: // = location in tree that stores this cut -comm_tiled.cpp: // dim = 0,1,2 dimension of cut -comm_tiled.cpp: // cut = position of cut -comm_tiled.cpp: int procmid = proclower + (procupper - proclower) / 2 + 1; -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: return other box owned by proc as lo/hi corner pts -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: return other box owned by proc as lo/hi corner pts -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // sending to left -comm_tiled.cpp: // only touches if proc hi = my lo, or if proc hi = boxhi and my lo = boxlo -comm_tiled.cpp: // sending to right -comm_tiled.cpp: // only touches if proc lo = my hi, or if proc lo = boxlo and my hi = boxhi -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: // end recursion when partition is a single proc -comm_tiled.cpp: // return proc -comm_tiled.cpp: // drop point on side of cut it is on -comm_tiled.cpp: // use < criterion so point is not on high edge of proc sub-domain -comm_tiled.cpp: // procmid = 1st processor in upper half of partition -comm_tiled.cpp: // = location in tree that stores this cut -comm_tiled.cpp: // dim = 0,1,2 dimension of cut -comm_tiled.cpp: // cut = position of cut -comm_tiled.cpp: int procmid = proclower + (procupper - proclower) / 2 + 1; -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: if flag = 0, don't need to realloc with copy, just free/malloc -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp: free/malloc the size of the recv buffer as needed with BUFFACTOR -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: nexchproc = new int[n/2]; -comm_tiled.cpp: nexchprocmax = new int[n/2]; -comm_tiled.cpp: exchproc = new int*[n/2]; -comm_tiled.cpp: exchnum = new int*[n/2]; -comm_tiled.cpp: for (int i = 0; i < n/2; i++) { -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -comm_tiled.cpp: for (int i = 0; i < n/2; i++) { -comm_tiled.cpp:/* ---------------------------------------------------------------------- -comm_tiled.cpp:------------------------------------------------------------------------- */ -compute_angle.cpp:/* ---------------------------------------------------------------------- -compute_angle.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_angle.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_angle.cpp:------------------------------------------------------------------------- */ -compute_angle.cpp:/* ---------------------------------------------------------------------- */ -compute_angle.cpp: // check if bond style hybrid exists -compute_angle.cpp:/* ---------------------------------------------------------------------- */ -compute_angle.cpp:/* ---------------------------------------------------------------------- */ -compute_angle.cpp: // recheck angle style in case it has been changed -compute_angle.cpp:/* ---------------------------------------------------------------------- */ -compute_angle_local.cpp:/* ---------------------------------------------------------------------- -compute_angle_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_angle_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_angle_local.cpp:------------------------------------------------------------------------- */ -compute_angle_local.cpp:/* ---------------------------------------------------------------------- */ -compute_angle_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute angle/local command"); -compute_angle_local.cpp: error->all(FLERR,"Compute angle/local used when angles are not allowed"); -compute_angle_local.cpp: else error->all(FLERR,"Invalid keyword in compute angle/local command"); -compute_angle_local.cpp:/* ---------------------------------------------------------------------- */ -compute_angle_local.cpp:/* ---------------------------------------------------------------------- */ -compute_angle_local.cpp: error->all(FLERR,"No angle style is defined for compute angle/local"); -compute_angle_local.cpp: // do initial memory allocation so that memory_usage() is correct -compute_angle_local.cpp:/* ---------------------------------------------------------------------- */ -compute_angle_local.cpp: // count local entries and compute angle info -compute_angle_local.cpp:/* ---------------------------------------------------------------------- -compute_angle_local.cpp:------------------------------------------------------------------------- */ -compute_angle_local.cpp: // c = cosine of angle -compute_angle_local.cpp: c /= r1*r2; -compute_angle_local.cpp: tbuf[n] = 180.0*acos(c)/MY_PI; -compute_angle_local.cpp:/* ---------------------------------------------------------------------- */ -compute_angle_local.cpp: // grow vector_local or array_local -compute_angle_local.cpp: memory->create(vlocal,nmax,"angle/local:vector_local"); -compute_angle_local.cpp: memory->create(alocal,nmax,nvalues,"angle/local:array_local"); -compute_angle_local.cpp:/* ---------------------------------------------------------------------- -compute_angle_local.cpp:------------------------------------------------------------------------- */ -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- -compute_angmom_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_angmom_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_angmom_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute angmom/chunk command"); -compute_angmom_chunk.cpp: // ID of compute chunk/atom -compute_angmom_chunk.cpp: // chunk-based data -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_angmom_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " -compute_angmom_chunk.cpp: "compute angmom/chunk"); -compute_angmom_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_angmom_chunk.cpp: error->all(FLERR,"Compute angmom/chunk does not use chunk/atom compute"); -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_angmom_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_angmom_chunk.cpp: // extract ichunk index vector from compute -compute_angmom_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_angmom_chunk.cpp: // zero local per-chunk values -compute_angmom_chunk.cpp: // compute COM for each chunk -compute_angmom_chunk.cpp: comall[i][0] /= masstotal[i]; -compute_angmom_chunk.cpp: comall[i][1] /= masstotal[i]; -compute_angmom_chunk.cpp: comall[i][2] /= masstotal[i]; -compute_angmom_chunk.cpp: // compute angmom for each chunk -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- -compute_angmom_chunk.cpp: lock methods: called by fix ave/time -compute_angmom_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_angmom_chunk.cpp: by passing lock info along to compute chunk/atom -compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- -compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- -compute_angmom_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- -compute_angmom_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- -compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- -compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- -compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ -compute_angmom_chunk.cpp: memory->create(massproc,maxchunk,"angmom/chunk:massproc"); -compute_angmom_chunk.cpp: memory->create(masstotal,maxchunk,"angmom/chunk:masstotal"); -compute_angmom_chunk.cpp: memory->create(com,maxchunk,3,"angmom/chunk:com"); -compute_angmom_chunk.cpp: memory->create(comall,maxchunk,3,"angmom/chunk:comall"); -compute_angmom_chunk.cpp: memory->create(angmom,maxchunk,3,"angmom/chunk:angmom"); -compute_angmom_chunk.cpp: memory->create(angmomall,maxchunk,3,"angmom/chunk:angmomall"); -compute_angmom_chunk.cpp:/* ---------------------------------------------------------------------- -compute_angmom_chunk.cpp:------------------------------------------------------------------------- */ -compute_bond.cpp:/* ---------------------------------------------------------------------- -compute_bond.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_bond.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_bond.cpp:------------------------------------------------------------------------- */ -compute_bond.cpp:/* ---------------------------------------------------------------------- */ -compute_bond.cpp: // check if bond style hybrid exists -compute_bond.cpp:/* ---------------------------------------------------------------------- */ -compute_bond.cpp:/* ---------------------------------------------------------------------- */ -compute_bond.cpp: // recheck bond style in case it has been changed -compute_bond.cpp:/* ---------------------------------------------------------------------- */ -compute_bond_local.cpp:/* ---------------------------------------------------------------------- -compute_bond_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_bond_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_bond_local.cpp:------------------------------------------------------------------------- */ -compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ -compute_bond_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute bond/local command"); -compute_bond_local.cpp: error->all(FLERR,"Compute bond/local used when bonds are not allowed"); -compute_bond_local.cpp: else error->all(FLERR,"Invalid keyword in compute bond/local command"); -compute_bond_local.cpp: // set singleflag if need to call bond->single() -compute_bond_local.cpp: // set velflag if compute any quantities based on velocities -compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ -compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ -compute_bond_local.cpp: error->all(FLERR,"No bond style is defined for compute bond/local"); -compute_bond_local.cpp: // set ghostvelflag if need to acquire ghost atom velocities -compute_bond_local.cpp: // do initial memory allocation so that memory_usage() is correct -compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ -compute_bond_local.cpp: // count local entries and compute bond info -compute_bond_local.cpp:/* ---------------------------------------------------------------------- -compute_bond_local.cpp:------------------------------------------------------------------------- */ -compute_bond_local.cpp: // communicate ghost velocities if needed -compute_bond_local.cpp: // loop over all atoms and their bonds -compute_bond_local.cpp: invmasstotal = 1.0 / (masstotal); -compute_bond_local.cpp: // r12 = unit bond vector from atom1 to atom2 -compute_bond_local.cpp: // delr = vector from COM to each atom -compute_bond_local.cpp: // delv = velocity of each atom relative to COM -compute_bond_local.cpp: // vpar = component of delv parallel to bond vector -compute_bond_local.cpp: // vvib = relative velocity of 2 atoms along bond direction -compute_bond_local.cpp: // vvib < 0 for 2 atoms moving towards each other -compute_bond_local.cpp: // vvib > 0 for 2 atoms moving apart -compute_bond_local.cpp: // vrotsq = tangential speed squared of atom1 only -compute_bond_local.cpp: // omegasq = omega squared, and is the same for atom1 and atom2 -compute_bond_local.cpp: omegasq = vrotsq / MathExtra::lensq3(delr1); -compute_bond_local.cpp: // sanity check: engtotal = engtrans + engvib + engrot -compute_bond_local.cpp: //engtot = 0.5 * (mass1*MathExtra::lensq3(v[atom1]) + -compute_bond_local.cpp: // mass2*MathExtra::lensq3(v[atom2])); -compute_bond_local.cpp: //if (fabs(engtot-engtrans-engvib-engrot) > EPSILON) -compute_bond_local.cpp: // error->one(FLERR,"Sanity check on 3 energy components failed"); -compute_bond_local.cpp: // scale energies by units -compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ -compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ -compute_bond_local.cpp:/* ---------------------------------------------------------------------- */ -compute_bond_local.cpp: // grow vector_local or array_local -compute_bond_local.cpp: memory->create(vlocal,nmax,"bond/local:vector_local"); -compute_bond_local.cpp: memory->create(alocal,nmax,nvalues,"bond/local:array_local"); -compute_bond_local.cpp:/* ---------------------------------------------------------------------- -compute_bond_local.cpp:------------------------------------------------------------------------- */ -compute_centro_atom.cpp:/* ---------------------------------------------------------------------- -compute_centro_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_centro_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_centro_atom.cpp:------------------------------------------------------------------------- */ -compute_centro_atom.cpp:/* ---------------------------------------------------------------------- -compute_centro_atom.cpp:------------------------------------------------------------------------- */ -compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_centro_atom.cpp: if (narg < 4 || narg > 6) error->all(FLERR,"Illegal compute centro/atom command"); -compute_centro_atom.cpp: // default values -compute_centro_atom.cpp: // optional keywords -compute_centro_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute centro/atom command3"); -compute_centro_atom.cpp: else error->all(FLERR,"Illegal compute centro/atom command2"); -compute_centro_atom.cpp: } else error->all(FLERR,"Illegal compute centro/atom command1"); -compute_centro_atom.cpp: error->all(FLERR,"Illegal neighbor value for compute centro/atom command"); -compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_centro_atom.cpp: error->all(FLERR,"Compute centro/atom requires a pair style be defined"); -compute_centro_atom.cpp: if (strcmp(modify->compute[i]->style,"centro/atom") == 0) count++; -compute_centro_atom.cpp: error->warning(FLERR,"More than one compute centro/atom"); -compute_centro_atom.cpp: // need an occasional full neighbor list -compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_centro_atom.cpp: // grow centro array if necessary -compute_centro_atom.cpp: // grow array_atom array if axes_flag set -compute_centro_atom.cpp: memory->create(centro,nmax,"centro/atom:centro"); -compute_centro_atom.cpp: memory->create(centro,nmax,"centro/atom:centro"); -compute_centro_atom.cpp: memory->create(array_atom,nmax,size_peratom_cols,"centro/atom:array_atom"); -compute_centro_atom.cpp: // invoke full neighbor list (will copy or build if necessary) -compute_centro_atom.cpp: // npairs = number of unique pairs -compute_centro_atom.cpp: int nhalf = nnn/2; -compute_centro_atom.cpp: int npairs = nnn * (nnn-1) / 2; -compute_centro_atom.cpp: // compute centro-symmetry parameter for each atom in group -compute_centro_atom.cpp: // use full neighbor list -compute_centro_atom.cpp: // insure distsq and nearest arrays are long enough -compute_centro_atom.cpp: memory->create(distsq,maxneigh,"centro/atom:distsq"); -compute_centro_atom.cpp: memory->create(nearest,maxneigh,"centro/atom:nearest"); -compute_centro_atom.cpp: // loop over list of all neighbors within force cutoff -compute_centro_atom.cpp: // distsq[] = distance sq to each -compute_centro_atom.cpp: // nearest[] = atom indices of neighbors -compute_centro_atom.cpp: // check whether to include local crystal symmetry axes -compute_centro_atom.cpp: // if not nnn neighbors, centro = 0.0 -compute_centro_atom.cpp: // store nnn nearest neighs in 1st nnn locations of distsq and nearest -compute_centro_atom.cpp: // R = Ri + Rj for each of npairs i,j pairs among nnn neighbors -compute_centro_atom.cpp: // pairs = squared length of each R -compute_centro_atom.cpp: // calculate local crystal symmetry axes -compute_centro_atom.cpp: // rsq1, rsq2 are two smallest values of R^2 -compute_centro_atom.cpp: // R1, R2 are corresponding vectors Ri - Rj -compute_centro_atom.cpp: // R3 is normal to R1, R2 -compute_centro_atom.cpp: // store nnn nearest neighs in 1st nnn locations of distsq and nearest -compute_centro_atom.cpp: // store nhalf smallest pair distances in 1st nhalf locations of pairs -compute_centro_atom.cpp: // centrosymmetry = sum of nhalf smallest squared values -compute_centro_atom.cpp:/* ---------------------------------------------------------------------- -compute_centro_atom.cpp:------------------------------------------------------------------------- */ -compute_centro_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_centro_atom.cpp:/* ---------------------------------------------------------------------- -compute_centro_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_chunk_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp:// NOTE: allow for bin center to be variables for sphere/cylinder -compute_chunk_atom.cpp:enum{ONCE,NFREQ,EVERY}; // used in several files -compute_chunk_atom.cpp:// allocate space for static class variable -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_chunk_atom.cpp: if (narg < 4) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: // chunk style and its args -compute_chunk_atom.cpp: if (strcmp(arg[3],"bin/1d") == 0) { -compute_chunk_atom.cpp: } else if (strcmp(arg[3],"bin/2d") == 0) { -compute_chunk_atom.cpp: } else if (strcmp(arg[3],"bin/3d") == 0) { -compute_chunk_atom.cpp: } else if (strcmp(arg[3],"bin/sphere") == 0) { -compute_chunk_atom.cpp: if (iarg+6 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: } else if (strcmp(arg[3],"bin/cylinder") == 0) { -compute_chunk_atom.cpp: if (iarg+5 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: } else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: // optional args -compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Region ID for compute chunk/atom does not exist"); -compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: if (limit < 0) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: } else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: // set nchunkflag and discard to default values if not explicitly set -compute_chunk_atom.cpp: // for binning style, also check in init() if simulation box is static, -compute_chunk_atom.cpp: // which sets nchunkflag = ONCE -compute_chunk_atom.cpp: // error checks -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom molecule for non-molecular system"); -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom without bins " -compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom sphere z origin must be 0.0 for 2d"); -compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom cylinder axis must be z for 2d"); -compute_chunk_atom.cpp: error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Compute ID for compute chunk /atom does not exist"); -compute_chunk_atom.cpp: "Compute chunk/atom compute does not calculate " -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom compute does not " -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom compute does not " -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom compute array is " -compute_chunk_atom.cpp: error->all(FLERR,"Fix ID for compute chunk/atom does not exist"); -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom fix does not calculate " -compute_chunk_atom.cpp: "Compute chunk/atom fix does not calculate a per-atom vector"); -compute_chunk_atom.cpp: "Compute chunk/atom fix does not calculate a per-atom array"); -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom fix array is accessed out-of-range"); -compute_chunk_atom.cpp: error->all(FLERR,"Variable name for compute chunk/atom does not exist"); -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom variable is not " -compute_chunk_atom.cpp: // setup scaling -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom for triclinic boxes " -compute_chunk_atom.cpp: // apply scaling factors and cylinder dims orthogonal to axis -compute_chunk_atom.cpp: invdelta[idim] = 1.0/delta[idim]; -compute_chunk_atom.cpp: sradmin_user *= xscale; // radii are scaled by xscale -compute_chunk_atom.cpp: cradmin_user *= yscale; // radii are scaled by first non-axis dim -compute_chunk_atom.cpp: // initialize chunk vector and per-chunk info -compute_chunk_atom.cpp: // computeflag = 1 if this compute might invoke another compute -compute_chunk_atom.cpp: // during assign_chunk_ids() -compute_chunk_atom.cpp: // other initializations -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // check nfix in case all fixes have already been deleted -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // set and check validity of region -compute_chunk_atom.cpp: error->all(FLERR,"Region ID for compute chunk/atom does not exist"); -compute_chunk_atom.cpp: // set compute,fix,variable -compute_chunk_atom.cpp: error->all(FLERR,"Compute ID for compute chunk/atom does not exist"); -compute_chunk_atom.cpp: error->all(FLERR,"Fix ID for compute chunk/atom does not exist"); -compute_chunk_atom.cpp: error->all(FLERR,"Variable name for compute chunk/atom does not exist"); -compute_chunk_atom.cpp: // for style MOLECULE, check that no mol IDs exceed MAXSMALLINT -compute_chunk_atom.cpp: // don't worry about group or optional region -compute_chunk_atom.cpp: error->all(FLERR,"Molecule IDs too large for compute chunk/atom"); -compute_chunk_atom.cpp: // for binning, if nchunkflag not already set, set it to ONCE or EVERY -compute_chunk_atom.cpp: // depends on whether simulation box size is static or dynamic -compute_chunk_atom.cpp: // reset invoked_setup if this is not first run and box just became static -compute_chunk_atom.cpp: // require nchunkflag = ONCE if idsflag = ONCE -compute_chunk_atom.cpp: // b/c nchunk cannot change if chunk IDs are frozen -compute_chunk_atom.cpp: // can't check until now since nchunkflag may have been adjusted in init() -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom ids once but nchunk is not once"); -compute_chunk_atom.cpp: // create/destroy fix STORE for persistent chunk IDs as needed -compute_chunk_atom.cpp: // need to do this if idsflag = ONCE or locks will be used by other commands -compute_chunk_atom.cpp: // need to wait until init() so that fix command(s) are in place -compute_chunk_atom.cpp: // they increment lockcount if they lock this compute -compute_chunk_atom.cpp: // fixstore ID = compute-ID + COMPUTE_STORE, fix group = compute group -compute_chunk_atom.cpp: // fixstore initializes all values to 0.0 -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp: invoke setup_chunks and/or compute_ichunk if only done ONCE -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // grow floating point chunk vector if necessary -compute_chunk_atom.cpp: memory->create(chunk,nmax,"chunk/atom:chunk"); -compute_chunk_atom.cpp: // copy integer indices into floating-point chunk vector -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: "same compute chunk/atom command in incompatible ways"); -compute_chunk_atom.cpp: // set lock to last calling Fix, since it will be last to unlock() -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // skip if already done on this step -compute_chunk_atom.cpp: // if old IDs persist via storage in fixstore, then just retrieve them -compute_chunk_atom.cpp: // yes if idsflag = ONCE, and already done once -compute_chunk_atom.cpp: // or if idsflag = NFREQ and lock is in place and are on later timestep -compute_chunk_atom.cpp: // else proceed to recalculate per-atom chunk assignments -compute_chunk_atom.cpp: // assign chunk IDs to atoms -compute_chunk_atom.cpp: // will exclude atoms not in group or in optional region -compute_chunk_atom.cpp: // already invoked if this is same timestep as last setup_chunks() -compute_chunk_atom.cpp: // compress chunk IDs via hash of the original uncompressed IDs -compute_chunk_atom.cpp: // also apply discard rule except for binning styles which already did -compute_chunk_atom.cpp: // else if no compression apply discard rule by itself -compute_chunk_atom.cpp: // set ichunk = 0 for excluded atoms -compute_chunk_atom.cpp: // this should set any ichunk values which have not yet been set -compute_chunk_atom.cpp: // if newly calculated IDs need to persist, store them in fixstore -compute_chunk_atom.cpp: // yes if idsflag = ONCE or idsflag = NFREQ and lock is in place -compute_chunk_atom.cpp: // one-time check if which = MOLECULE and -compute_chunk_atom.cpp: // any chunks do not contain all atoms in the molecule -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // check if setup needs to be done -compute_chunk_atom.cpp: // no if lock is in place -compute_chunk_atom.cpp: // no if nchunkflag = ONCE, and already done once -compute_chunk_atom.cpp: // otherwise yes -compute_chunk_atom.cpp: // even if no, check if need to re-compute bin volumes -compute_chunk_atom.cpp: // so that fix ave/chunk can do proper density normalization -compute_chunk_atom.cpp: // assign chunk IDs to atoms -compute_chunk_atom.cpp: // will exclude atoms not in group or in optional region -compute_chunk_atom.cpp: // for binning styles, need to setup bins and their volume first -compute_chunk_atom.cpp: // else chunk_volume_scalar = entire box volume -compute_chunk_atom.cpp: // IDs are needed to scan for max ID and for compress() -compute_chunk_atom.cpp: // set nchunk for chunk styles other than binning -compute_chunk_atom.cpp: // for styles other than TYPE, scan for max ID -compute_chunk_atom.cpp: // apply limit setting as well as compression of chunks with no atoms -compute_chunk_atom.cpp: // if limit is set, there are 3 cases: -compute_chunk_atom.cpp: // no compression, limit specified before compression, or vice versa -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp: also set exclude vector to 0/1 for all atoms -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // grow integer chunk index vector if necessary -compute_chunk_atom.cpp: memory->create(ichunk,nmaxint,"chunk/atom:ichunk"); -compute_chunk_atom.cpp: memory->create(exclude,nmaxint,"chunk/atom:exclude"); -compute_chunk_atom.cpp: // update region if necessary -compute_chunk_atom.cpp: // exclude = 1 if atom is not assigned to a chunk -compute_chunk_atom.cpp: // exclude atoms not in group or not in optional region -compute_chunk_atom.cpp: // set ichunk to style value for included atoms -compute_chunk_atom.cpp: // binning styles apply discard rule, others do not yet -compute_chunk_atom.cpp: error->all(FLERR,"Fix used in compute chunk/atom not " -compute_chunk_atom.cpp: memory->create(varatom,maxvar,"chunk/atom:varatom"); -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // put my IDs into hash -compute_chunk_atom.cpp: // n = # of my populated IDs -compute_chunk_atom.cpp: // nall = n summed across all procs -compute_chunk_atom.cpp: // create my list of populated IDs -compute_chunk_atom.cpp: memory->create(list,n,"chunk/atom:list"); -compute_chunk_atom.cpp: // if nall < 1M, just allgather all ID lists on every proc -compute_chunk_atom.cpp: // else perform ring comm -compute_chunk_atom.cpp: // add IDs from all procs to my hash -compute_chunk_atom.cpp: // setup for allgatherv -compute_chunk_atom.cpp: memory->create(recvcounts,nprocs,"chunk/atom:recvcounts"); -compute_chunk_atom.cpp: memory->create(displs,nprocs,"chunk/atom:displs"); -compute_chunk_atom.cpp: memory->create(listall,nall,"chunk/atom:listall"); -compute_chunk_atom.cpp: // allgatherv acquires list of populated IDs from all procs -compute_chunk_atom.cpp: // add all unique IDs in listall to my hash -compute_chunk_atom.cpp: // clean up -compute_chunk_atom.cpp: // nchunk = length of hash containing populated IDs from all procs -compute_chunk_atom.cpp: // reset hash value of each original chunk ID to ordered index -compute_chunk_atom.cpp: // ordered index = new compressed chunk ID (1 to Nchunk) -compute_chunk_atom.cpp: // leverages fact that map stores keys in ascending order -compute_chunk_atom.cpp: // also allocate and set chunkID = list of original chunk IDs -compute_chunk_atom.cpp: // used by fix ave/chunk and compute property/chunk -compute_chunk_atom.cpp: memory->create(chunkID,nchunk,"chunk/atom:chunkID"); -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // lo = bin boundary immediately below boxlo or minvalue -compute_chunk_atom.cpp: // hi = bin boundary immediately above boxhi or maxvalue -compute_chunk_atom.cpp: // allocate and initialize arrays based on new bin count -compute_chunk_atom.cpp: if (lo > hi) error->all(FLERR,"Invalid bin bounds in compute chunk/atom"); -compute_chunk_atom.cpp: // allocate and set bin coordinates -compute_chunk_atom.cpp: memory->create(coord,nbins,ndim,"chunk/atom:coord"); -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // convert sorigin_user to sorigin -compute_chunk_atom.cpp: // sorigin,srad are always in box units, for orthogonal or triclinic domains -compute_chunk_atom.cpp: // lamda2x works for either orthogonal or triclinic -compute_chunk_atom.cpp: // if pbcflag set, sradmax must be < 1/2 box in any periodic dim -compute_chunk_atom.cpp: // treat orthogonal and triclinic the same -compute_chunk_atom.cpp: // check every time bins are created -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom bin/sphere radius " -compute_chunk_atom.cpp: sinvrad = nsbin / (sradmax-sradmin); -compute_chunk_atom.cpp: // allocate and set bin coordinates -compute_chunk_atom.cpp: // coord = midpt of radii for a spherical shell -compute_chunk_atom.cpp: memory->create(coord,nsbin,1,"chunk/atom:coord"); -compute_chunk_atom.cpp: rlo = sradmin + i * (sradmax-sradmin) / nsbin; -compute_chunk_atom.cpp: rhi = sradmin + (i+1) * (sradmax-sradmin) / nsbin; -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // setup bins along cylinder axis -compute_chunk_atom.cpp: // ncplane = # of axis bins -compute_chunk_atom.cpp: // convert corigin_user to corigin -compute_chunk_atom.cpp: // corigin is always in box units, for orthogonal or triclinic domains -compute_chunk_atom.cpp: // lamda2x works for either orthogonal or triclinic -compute_chunk_atom.cpp: // if pbcflag set, sradmax must be < 1/2 box in any periodic non-axis dim -compute_chunk_atom.cpp: // treat orthogonal and triclinic the same -compute_chunk_atom.cpp: // check every time bins are created -compute_chunk_atom.cpp: error->all(FLERR,"Compute chunk/atom bin/cylinder radius " -compute_chunk_atom.cpp: cinvrad = ncbin / (cradmax-cradmin); -compute_chunk_atom.cpp: // allocate and set radial bin coordinates -compute_chunk_atom.cpp: // radial coord = midpt of radii for a cylindrical shell -compute_chunk_atom.cpp: // axiscoord = saved bin coords along cylndrical axis -compute_chunk_atom.cpp: // radcoord = saved bin coords in radial direction -compute_chunk_atom.cpp: memory->create(coord,ncbin,1,"chunk/atom:coord"); -compute_chunk_atom.cpp: rlo = cradmin + i * (cradmax-cradmin) / ncbin; -compute_chunk_atom.cpp: rhi = cradmin + (i+1) * (cradmax-cradmin) / ncbin; -compute_chunk_atom.cpp: // create array of combined coords for all bins -compute_chunk_atom.cpp: memory->create(coord,ncbin*ncplane,2,"chunk/atom:coord"); -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: chunk_volume_scalar *= delta[m]/prd[dim[m]]; -compute_chunk_atom.cpp: memory->create(chunk_volume_vec,nchunk,"chunk/atom:chunk_volume_vec"); -compute_chunk_atom.cpp: rlo = sradmin + i * (sradmax-sradmin) / nsbin; -compute_chunk_atom.cpp: rhi = sradmin + (i+1) * (sradmax-sradmin) / nsbin; -compute_chunk_atom.cpp: vollo = 4.0/3.0 * MY_PI * rlo*rlo*rlo; -compute_chunk_atom.cpp: volhi = 4.0/3.0 * MY_PI * rhi*rhi*rhi; -compute_chunk_atom.cpp: memory->create(chunk_volume_vec,nchunk,"chunk/atom:chunk_volume_vec"); -compute_chunk_atom.cpp: // slabthick = delta of bins along cylinder axis -compute_chunk_atom.cpp: double slabthick = domain->prd[dim[0]] * delta[0]/prd[dim[0]]; -compute_chunk_atom.cpp: // area lo/hi of concentric circles in radial direction -compute_chunk_atom.cpp: iradbin = i / ncplane; -compute_chunk_atom.cpp: rlo = cradmin + iradbin * (cradmax-cradmin) / ncbin; -compute_chunk_atom.cpp: rhi = cradmin + (iradbin+1) * (cradmax-cradmin) / ncbin; -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // remap each atom's relevant coord back into box via PBC if necessary -compute_chunk_atom.cpp: // if scaleflag = REDUCED, box coords -> lamda coords -compute_chunk_atom.cpp: // apply discard rule -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // remap each atom's relevant coord back into box via PBC if necessary -compute_chunk_atom.cpp: // if scaleflag = REDUCED, box coords -> lamda coords -compute_chunk_atom.cpp: // apply discard rule -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // remap each atom's relevant coord back into box via PBC if necessary -compute_chunk_atom.cpp: // if scaleflag = REDUCED, box coords -> lamda coords -compute_chunk_atom.cpp: // apply discard rule -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // remap each atom's relevant coords back into box via PBC if necessary -compute_chunk_atom.cpp: // apply discard rule based on rmin and rmax -compute_chunk_atom.cpp: // if requested, apply PBC to distance from sphere center -compute_chunk_atom.cpp: // treat orthogonal and triclinic the same -compute_chunk_atom.cpp: // with dx,dy,dz = lengths independent of each other -compute_chunk_atom.cpp: // so do not use domain->minimum_image() which couples for triclinic -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: // first use atom2bin1d() to bin all atoms along cylinder axis -compute_chunk_atom.cpp: // now bin in radial direction -compute_chunk_atom.cpp: // kbin = bin along cylinder axis -compute_chunk_atom.cpp: // rbin = bin in radial direction -compute_chunk_atom.cpp: // remap each atom's relevant coords back into box via PBC if necessary -compute_chunk_atom.cpp: // apply discard rule based on rmin and rmax -compute_chunk_atom.cpp: // if requested, apply PBC to distance from cylinder axis -compute_chunk_atom.cpp: // treat orthogonal and triclinic the same -compute_chunk_atom.cpp: // with d1,d2 = lengths independent of each other -compute_chunk_atom.cpp: // combine axis and radial bin indices to set ichunk -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: if (narg < iarg+3) error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: else error->all(FLERR,"Illegal compute chunk/atom command"); -compute_chunk_atom.cpp: error->all(FLERR,"Cannot use compute chunk/atom bin z for 2d model"); -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp:/* ---------------------------------------------------------------------- -compute_chunk_atom.cpp:------------------------------------------------------------------------- */ -compute_chunk_atom.cpp: double bytes = 2*MAX(nmaxint,0) * sizeof(int); // ichunk,exclude -compute_chunk_atom.cpp: bytes += nmax * sizeof(double); // chunk -compute_chunk_atom.cpp: bytes += ncoord*nchunk * sizeof(double); // coord -compute_chunk_atom.cpp: if (compress) bytes += nchunk * sizeof(int); // chunkID -compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- -compute_cluster_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_cluster_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_cluster_atom.cpp:------------------------------------------------------------------------- */ -compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cluster_atom.cpp: if (narg != 4) error->all(FLERR,"Illegal compute cluster/atom command"); -compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cluster_atom.cpp: error->all(FLERR,"Cannot use compute cluster/atom unless atoms have IDs"); -compute_cluster_atom.cpp: error->all(FLERR,"Compute cluster/atom requires a pair style be defined"); -compute_cluster_atom.cpp: "Compute cluster/atom cutoff is longer than pairwise cutoff"); -compute_cluster_atom.cpp: // need an occasional full neighbor list -compute_cluster_atom.cpp: // full required so that pair of atoms on 2 procs both set their clusterID -compute_cluster_atom.cpp: if (strcmp(modify->compute[i]->style,"cluster/atom") == 0) count++; -compute_cluster_atom.cpp: error->warning(FLERR,"More than one compute cluster/atom"); -compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cluster_atom.cpp: // grow clusterID array if necessary -compute_cluster_atom.cpp: memory->create(clusterID,nmax,"cluster/atom:clusterID"); -compute_cluster_atom.cpp: // invoke full neighbor list (will copy or build if necessary) -compute_cluster_atom.cpp: // if group is dynamic, insure ghost atom masks are current -compute_cluster_atom.cpp: // every atom starts in its own cluster, with clusterID = atomID -compute_cluster_atom.cpp: // loop until no more changes on any proc: -compute_cluster_atom.cpp: // acquire clusterIDs of ghost atoms -compute_cluster_atom.cpp: // loop over my atoms, checking distance to neighbors -compute_cluster_atom.cpp: // if both atoms are in cluster, assign lowest clusterID to both -compute_cluster_atom.cpp: // iterate until no changes in my atoms -compute_cluster_atom.cpp: // then check if any proc made changes -compute_cluster_atom.cpp: // stop if all procs are done -compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cluster_atom.cpp:/* ---------------------------------------------------------------------- -compute_cluster_atom.cpp:------------------------------------------------------------------------- */ -compute_cna_atom.cpp:/* ---------------------------------------------------------------------- -compute_cna_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_cna_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_cna_atom.cpp:------------------------------------------------------------------------- */ -compute_cna_atom.cpp:/* ---------------------------------------------------------------------- -compute_cna_atom.cpp:------------------------------------------------------------------------- */ -compute_cna_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cna_atom.cpp: if (narg != 4) error->all(FLERR,"Illegal compute cna/atom command"); -compute_cna_atom.cpp: if (cutoff < 0.0) error->all(FLERR,"Illegal compute cna/atom command"); -compute_cna_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cna_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cna_atom.cpp: error->all(FLERR,"Compute cna/atom requires a pair style be defined"); -compute_cna_atom.cpp: error->all(FLERR,"Compute cna/atom cutoff is longer than pairwise cutoff"); -compute_cna_atom.cpp: // cannot use neighbor->cutneighmax b/c neighbor has not yet been init -compute_cna_atom.cpp: error->warning(FLERR,"Compute cna/atom cutoff may be too large to find " -compute_cna_atom.cpp: if (strcmp(modify->compute[i]->style,"cna/atom") == 0) count++; -compute_cna_atom.cpp: error->warning(FLERR,"More than one compute cna/atom defined"); -compute_cna_atom.cpp: // need an occasional full neighbor list -compute_cna_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cna_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_cna_atom.cpp: // grow arrays if necessary -compute_cna_atom.cpp: // invoke full neighbor list (will copy or build if necessary) -compute_cna_atom.cpp: // find the neigbours of each atom within cutoff using full neighbor list -compute_cna_atom.cpp: // nearest[] = atom indices of nearest neighbors, up to MAXNEAR -compute_cna_atom.cpp: // do this for all atoms, not just compute group -compute_cna_atom.cpp: // since CNA calculation requires neighbors of neighbors -compute_cna_atom.cpp: // warning message -compute_cna_atom.cpp: // compute CNA for each atom in group -compute_cna_atom.cpp: // only performed if # of nearest neighbors = 12 or 14 (fcc,hcp) -compute_cna_atom.cpp: // loop over near neighbors of I to build cna data structure -compute_cna_atom.cpp: // cna[k][NCOMMON] = # of common neighbors of I with each of its neighs -compute_cna_atom.cpp: // cna[k][NBONDS] = # of bonds between those common neighbors -compute_cna_atom.cpp: // cna[k][MAXBOND] = max # of bonds of any common neighbor -compute_cna_atom.cpp: // cna[k][MINBOND] = min # of bonds of any common neighbor -compute_cna_atom.cpp: // common = list of neighbors common to atom I and atom J -compute_cna_atom.cpp: // if J is an owned atom, use its near neighbor list to find them -compute_cna_atom.cpp: // if J is a ghost atom, use full neighbor list of I to find them -compute_cna_atom.cpp: // in latter case, must exclude J from I's neighbor list -compute_cna_atom.cpp: // calculate total # of bonds between common neighbor atoms -compute_cna_atom.cpp: // also max and min # of common atoms any common atom is bonded to -compute_cna_atom.cpp: // bond = pair of atoms within cutoff -compute_cna_atom.cpp: // detect CNA pattern of the atom -compute_cna_atom.cpp: // warning message -compute_cna_atom.cpp:/* ---------------------------------------------------------------------- -compute_cna_atom.cpp:------------------------------------------------------------------------- */ -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- -compute_com_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_com_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_com_chunk.cpp:------------------------------------------------------------------------- */ -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_com_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute com/chunk command"); -compute_com_chunk.cpp: // ID of compute chunk/atom -compute_com_chunk.cpp: // chunk-based data -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_com_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for compute com/chunk"); -compute_com_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_com_chunk.cpp: error->all(FLERR,"Compute com/chunk does not use chunk/atom compute"); -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_com_chunk.cpp: // one-time calculation of per-chunk mass -compute_com_chunk.cpp: // done in setup, so that ComputeChunkAtom::setup() is already called -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_com_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_com_chunk.cpp: // extract ichunk index vector from compute -compute_com_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_com_chunk.cpp: // zero local per-chunk values -compute_com_chunk.cpp: // compute COM for each chunk -compute_com_chunk.cpp: comall[i][0] /= masstotal[i]; -compute_com_chunk.cpp: comall[i][1] /= masstotal[i]; -compute_com_chunk.cpp: comall[i][2] /= masstotal[i]; -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- -compute_com_chunk.cpp: lock methods: called by fix ave/time -compute_com_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_com_chunk.cpp: by passing lock info along to compute chunk/atom -compute_com_chunk.cpp:------------------------------------------------------------------------- */ -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- -compute_com_chunk.cpp:------------------------------------------------------------------------- */ -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- -compute_com_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_com_chunk.cpp:------------------------------------------------------------------------- */ -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- -compute_com_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_com_chunk.cpp:------------------------------------------------------------------------- */ -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- -compute_com_chunk.cpp:------------------------------------------------------------------------- */ -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- -compute_com_chunk.cpp:------------------------------------------------------------------------- */ -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- -compute_com_chunk.cpp:------------------------------------------------------------------------- */ -compute_com_chunk.cpp: memory->create(massproc,maxchunk,"com/chunk:massproc"); -compute_com_chunk.cpp: memory->create(masstotal,maxchunk,"com/chunk:masstotal"); -compute_com_chunk.cpp: memory->create(com,maxchunk,3,"com/chunk:com"); -compute_com_chunk.cpp: memory->create(comall,maxchunk,3,"com/chunk:comall"); -compute_com_chunk.cpp:/* ---------------------------------------------------------------------- -compute_com_chunk.cpp:------------------------------------------------------------------------- */ -compute_com.cpp:/* ---------------------------------------------------------------------- -compute_com.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_com.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_com.cpp:------------------------------------------------------------------------- */ -compute_com.cpp:/* ---------------------------------------------------------------------- */ -compute_com.cpp:/* ---------------------------------------------------------------------- */ -compute_com.cpp:/* ---------------------------------------------------------------------- */ -compute_com.cpp:/* ---------------------------------------------------------------------- */ -compute_contact_atom.cpp:/* ---------------------------------------------------------------------- -compute_contact_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_contact_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_contact_atom.cpp:------------------------------------------------------------------------- */ -compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_contact_atom.cpp: if (narg != 3) error->all(FLERR,"Illegal compute contact/atom command"); -compute_contact_atom.cpp: // error checks -compute_contact_atom.cpp: error->all(FLERR,"Compute contact/atom requires atom style sphere"); -compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_contact_atom.cpp: error->all(FLERR,"Compute contact/atom requires a pair style be defined"); -compute_contact_atom.cpp: if (strcmp(modify->compute[i]->style,"contact/atom") == 0) count++; -compute_contact_atom.cpp: error->warning(FLERR,"More than one compute contact/atom"); -compute_contact_atom.cpp: // need an occasional neighbor list -compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_contact_atom.cpp: // grow contact array if necessary -compute_contact_atom.cpp: memory->create(contact,nmax,"contact/atom:contact"); -compute_contact_atom.cpp: // invoke neighbor list (will copy or build if necessary) -compute_contact_atom.cpp: // compute number of contacts for each atom in group -compute_contact_atom.cpp: // contact if distance <= sum of radii -compute_contact_atom.cpp: // tally for both I and J -compute_contact_atom.cpp: // communicate ghost atom counts between neighbor procs if necessary -compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_contact_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_contact_atom.cpp:/* ---------------------------------------------------------------------- -compute_contact_atom.cpp:------------------------------------------------------------------------- */ -compute_coord_atom.cpp:/* ---------------------------------------------------------------------- -compute_coord_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_coord_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_coord_atom.cpp:------------------------------------------------------------------------- */ -compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_coord_atom.cpp: if (narg < 5) error->all(FLERR,"Illegal compute coord/atom command"); -compute_coord_atom.cpp: error->all(FLERR,"Illegal compute coord/atom command"); -compute_coord_atom.cpp: if (narg != 6) error->all(FLERR,"Illegal compute coord/atom command"); -compute_coord_atom.cpp: error->all(FLERR,"Could not find compute coord/atom compute ID"); -compute_coord_atom.cpp: if (strcmp(modify->compute[iorientorder]->style,"orientorder/atom") != 0) -compute_coord_atom.cpp: error->all(FLERR,"Compute coord/atom compute ID is not orientorder/atom"); -compute_coord_atom.cpp: error->all(FLERR,"Compute coord/atom threshold not between -1 and 1"); -compute_coord_atom.cpp: } else error->all(FLERR,"Invalid cstyle in compute coord/atom"); -compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_coord_atom.cpp: // communicate real and imaginary 2*l+1 components of the normalized vector -compute_coord_atom.cpp: error->all(FLERR,"Compute coord/atom requires components " -compute_coord_atom.cpp: "option in compute orientorder/atom"); -compute_coord_atom.cpp: error->all(FLERR,"Compute coord/atom requires a pair style be defined"); -compute_coord_atom.cpp: "Compute coord/atom cutoff is longer than pairwise cutoff"); -compute_coord_atom.cpp: // need an occasional full neighbor list -compute_coord_atom.cpp: if (strcmp(modify->compute[i]->style,"coord/atom") == 0) count++; -compute_coord_atom.cpp: error->warning(FLERR,"More than one compute coord/atom"); -compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_coord_atom.cpp: // grow coordination array if necessary -compute_coord_atom.cpp: memory->create(cvec,nmax,"coord/atom:cvec"); -compute_coord_atom.cpp: memory->create(carray,nmax,ncol,"coord/atom:carray"); -compute_coord_atom.cpp: // invoke full neighbor list (will copy or build if necessary) -compute_coord_atom.cpp: // compute coordination number(s) for each atom in group -compute_coord_atom.cpp: // use full neighbor list to count atoms less than cutoff -compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_coord_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_coord_atom.cpp:/* ---------------------------------------------------------------------- -compute_coord_atom.cpp:------------------------------------------------------------------------- */ -compute.cpp:/* ---------------------------------------------------------------------- -compute.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute.cpp:------------------------------------------------------------------------- */ -compute.cpp:// allocate space for static class instance variable and initialize it -compute.cpp:/* ---------------------------------------------------------------------- */ -compute.cpp: // compute ID, group, and style -compute.cpp: // ID must be all alphanumeric chars or underscores -compute.cpp: // set child class defaults -compute.cpp: // set modify defaults -compute.cpp: // setup list of timesteps -compute.cpp: // data masks -compute.cpp:/* ---------------------------------------------------------------------- */ -compute.cpp:/* ---------------------------------------------------------------------- */ -compute.cpp: // added more specific keywords in Mar17 -compute.cpp: // at some point, remove generic extra and dynamic -compute.cpp: strcmp(arg[iarg],"extra/dof") == 0) { -compute.cpp: strcmp(arg[iarg],"dynamic/dof") == 0) { -compute.cpp:/* ---------------------------------------------------------------------- -compute.cpp:------------------------------------------------------------------------- */ -compute.cpp:/* ---------------------------------------------------------------------- -compute.cpp:------------------------------------------------------------------------- */ -compute.cpp:/* ---------------------------------------------------------------------- */ -compute.cpp:/* ---------------------------------------------------------------------- -compute.cpp:------------------------------------------------------------------------- */ -compute.cpp: // i = location in list to insert ntimestep -compute.cpp: // extend list as needed -compute.cpp: // move remainder of list upward and insert ntimestep -compute.cpp:/* ---------------------------------------------------------------------- -compute.cpp: return 1/0 if ntimestep is or is not in list of calling timesteps -compute.cpp:------------------------------------------------------------------------- */ -compute.cpp:/* ---------------------------------------------------------------------- -compute.cpp:------------------------------------------------------------------------- */ -compute_dihedral.cpp:/* ---------------------------------------------------------------------- -compute_dihedral.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_dihedral.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_dihedral.cpp:------------------------------------------------------------------------- */ -compute_dihedral.cpp:/* ---------------------------------------------------------------------- */ -compute_dihedral.cpp: // check if dihedral style hybrid exists -compute_dihedral.cpp:/* ---------------------------------------------------------------------- */ -compute_dihedral.cpp:/* ---------------------------------------------------------------------- */ -compute_dihedral.cpp: // recheck dihedral style in case it has been changed -compute_dihedral.cpp:/* ---------------------------------------------------------------------- */ -compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- -compute_dihedral_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_dihedral_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_dihedral_local.cpp:------------------------------------------------------------------------- */ -compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- */ -compute_dihedral_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute dihedral/local command"); -compute_dihedral_local.cpp: "Compute dihedral/local used when dihedrals are not allowed"); -compute_dihedral_local.cpp: else error->all(FLERR,"Invalid keyword in compute dihedral/local command"); -compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- */ -compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- */ -compute_dihedral_local.cpp: error->all(FLERR,"No dihedral style is defined for compute dihedral/local"); -compute_dihedral_local.cpp: // do initial memory allocation so that memory_usage() is correct -compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- */ -compute_dihedral_local.cpp: // count local entries and compute dihedral info -compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- -compute_dihedral_local.cpp:------------------------------------------------------------------------- */ -compute_dihedral_local.cpp: // phi calculation from dihedral style harmonic -compute_dihedral_local.cpp: if (rasq > 0) ra2inv = 1.0/rasq; -compute_dihedral_local.cpp: if (rbsq > 0) rb2inv = 1.0/rbsq; -compute_dihedral_local.cpp: pbuf[n] = 180.0*atan2(s,c)/MY_PI; -compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- */ -compute_dihedral_local.cpp: // grow vector_local or array_local -compute_dihedral_local.cpp: memory->create(vlocal,nmax,"dihedral/local:vector_local"); -compute_dihedral_local.cpp: memory->create(alocal,nmax,nvalues,"dihedral/local:array_local"); -compute_dihedral_local.cpp:/* ---------------------------------------------------------------------- -compute_dihedral_local.cpp:------------------------------------------------------------------------- */ -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- -compute_dipole_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_dipole_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_dipole_chunk.cpp: error->all(FLERR,"Illegal compute dipole/chunk command"); -compute_dipole_chunk.cpp: // ID of compute chunk/atom -compute_dipole_chunk.cpp: else error->all(FLERR,"Illegal compute dipole/chunk command"); -compute_dipole_chunk.cpp: // chunk-based data -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_dipole_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " -compute_dipole_chunk.cpp: "compute dipole/chunk"); -compute_dipole_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_dipole_chunk.cpp: error->all(FLERR,"Compute dipole/chunk does not use chunk/atom compute"); -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_dipole_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_dipole_chunk.cpp: // extract ichunk index vector from compute -compute_dipole_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_dipole_chunk.cpp: // zero local per-chunk values -compute_dipole_chunk.cpp: // compute COM for each chunk -compute_dipole_chunk.cpp: } else massone = 1.0; // usecenter == GEOMCENTER -compute_dipole_chunk.cpp: comall[i][0] /= masstotal[i]; -compute_dipole_chunk.cpp: comall[i][1] /= masstotal[i]; -compute_dipole_chunk.cpp: comall[i][2] /= masstotal[i]; -compute_dipole_chunk.cpp: // compute dipole for each chunk -compute_dipole_chunk.cpp: // correct for position dependence with charged chunks -compute_dipole_chunk.cpp: // compute total dipole moment -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- -compute_dipole_chunk.cpp: lock methods: called by fix ave/time -compute_dipole_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_dipole_chunk.cpp: by passing lock info along to compute chunk/atom -compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- -compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- -compute_dipole_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- -compute_dipole_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- -compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- -compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- -compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ -compute_dipole_chunk.cpp: memory->create(massproc,maxchunk,"dipole/chunk:massproc"); -compute_dipole_chunk.cpp: memory->create(masstotal,maxchunk,"dipole/chunk:masstotal"); -compute_dipole_chunk.cpp: memory->create(chrgproc,maxchunk,"dipole/chunk:chrgproc"); -compute_dipole_chunk.cpp: memory->create(chrgtotal,maxchunk,"dipole/chunk:chrgtotal"); -compute_dipole_chunk.cpp: memory->create(com,maxchunk,3,"dipole/chunk:com"); -compute_dipole_chunk.cpp: memory->create(comall,maxchunk,3,"dipole/chunk:comall"); -compute_dipole_chunk.cpp: memory->create(dipole,maxchunk,4,"dipole/chunk:dipole"); -compute_dipole_chunk.cpp: memory->create(dipoleall,maxchunk,4,"dipole/chunk:dipoleall"); -compute_dipole_chunk.cpp:/* ---------------------------------------------------------------------- -compute_dipole_chunk.cpp:------------------------------------------------------------------------- */ -compute_displace_atom.cpp:/* ---------------------------------------------------------------------- -compute_displace_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_displace_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_displace_atom.cpp:------------------------------------------------------------------------- */ -compute_displace_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_displace_atom.cpp: if (narg != 3) error->all(FLERR,"Illegal compute displace/atom command"); -compute_displace_atom.cpp: // create a new fix STORE style -compute_displace_atom.cpp: // id = compute-ID + COMPUTE_STORE, fix group = compute group -compute_displace_atom.cpp: // calculate xu,yu,zu for fix store array -compute_displace_atom.cpp: // skip if reset from restart file -compute_displace_atom.cpp: // per-atom displacement array -compute_displace_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_displace_atom.cpp: // check nfix in case all fixes have already been deleted -compute_displace_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_displace_atom.cpp: // set fix which stores original atom coords -compute_displace_atom.cpp: if (ifix < 0) error->all(FLERR,"Could not find compute displace/atom fix ID"); -compute_displace_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_displace_atom.cpp: // grow local displacement array if necessary -compute_displace_atom.cpp: memory->create(displace,nmax,4,"displace/atom:displace"); -compute_displace_atom.cpp: // dx,dy,dz = displacement of atom from original position -compute_displace_atom.cpp: // original unwrapped position is stored by fix -compute_displace_atom.cpp: // for triclinic, need to unwrap current atom coord via h matrix -compute_displace_atom.cpp:/* ---------------------------------------------------------------------- -compute_displace_atom.cpp:------------------------------------------------------------------------- */ -compute_displace_atom.cpp:/* ---------------------------------------------------------------------- -compute_displace_atom.cpp:------------------------------------------------------------------------- */ -compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- -compute_erotate_sphere_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_erotate_sphere_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_erotate_sphere_atom.cpp:------------------------------------------------------------------------- */ -compute_erotate_sphere_atom.cpp:#define INERTIA 0.4 // moment of inertia prefactor for sphere -compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_erotate_sphere_atom.cpp: error->all(FLERR,"Illegal compute erotate/sphere//atom command"); -compute_erotate_sphere_atom.cpp: // error check -compute_erotate_sphere_atom.cpp: error->all(FLERR,"Compute erotate/sphere/atom requires atom style sphere"); -compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_erotate_sphere_atom.cpp: if (strcmp(modify->compute[i]->style,"erotate/sphere/atom") == 0) count++; -compute_erotate_sphere_atom.cpp: error->warning(FLERR,"More than one compute erotate/sphere/atom"); -compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_erotate_sphere_atom.cpp: // grow erot array if necessary -compute_erotate_sphere_atom.cpp: memory->create(erot,nmax,"erotate/sphere/atom:erot"); -compute_erotate_sphere_atom.cpp: // compute rotational kinetic energy for each atom in group -compute_erotate_sphere_atom.cpp: // point particles will have erot = 0.0, due to radius = 0.0 -compute_erotate_sphere_atom.cpp:/* ---------------------------------------------------------------------- -compute_erotate_sphere_atom.cpp:------------------------------------------------------------------------- */ -compute_erotate_sphere.cpp:/* ---------------------------------------------------------------------- -compute_erotate_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_erotate_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_erotate_sphere.cpp:------------------------------------------------------------------------- */ -compute_erotate_sphere.cpp:#define INERTIA 0.4 // moment of inertia prefactor for sphere -compute_erotate_sphere.cpp:/* ---------------------------------------------------------------------- */ -compute_erotate_sphere.cpp: if (narg != 3) error->all(FLERR,"Illegal compute erotate/sphere command"); -compute_erotate_sphere.cpp: // error check -compute_erotate_sphere.cpp: error->all(FLERR,"Compute erotate/sphere requires atom style sphere"); -compute_erotate_sphere.cpp:/* ---------------------------------------------------------------------- */ -compute_erotate_sphere.cpp:/* ---------------------------------------------------------------------- */ -compute_erotate_sphere.cpp: // sum rotational energy for each particle -compute_erotate_sphere.cpp: // point particles will not contribute, due to radius = 0.0 -compute_global_atom.cpp:/* ---------------------------------------------------------------------- -compute_global_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_global_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_global_atom.cpp:------------------------------------------------------------------------- */ -compute_global_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_global_atom.cpp: if (narg < 5) error->all(FLERR,"Illegal compute global/atom command"); -compute_global_atom.cpp: // process index arg -compute_global_atom.cpp: error->all(FLERR,"Illegal compute global/atom command"); -compute_global_atom.cpp: } else error->all(FLERR,"Illegal compute global/atom command"); -compute_global_atom.cpp: // expand args if any have wildcard character "*" -compute_global_atom.cpp: // parse values until one isn't recognized -compute_global_atom.cpp: error->all(FLERR,"Illegal compute global/atom command"); -compute_global_atom.cpp: } else error->all(FLERR,"Illegal compute global/atom command"); -compute_global_atom.cpp: // if wildcard expansion occurred, free earg memory from expand_args() -compute_global_atom.cpp: // setup and error check both index arg and values -compute_global_atom.cpp: error->all(FLERR,"Compute ID for compute global/atom does not exist"); -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute does not " -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute does not " -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute does not " -compute_global_atom.cpp: "Compute global/atom compute array is accessed out-of-range"); -compute_global_atom.cpp: error->all(FLERR,"Fix ID for compute global/atom does not exist"); -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix does not " -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix does not " -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix does not " -compute_global_atom.cpp: "Compute global/atom fix array is accessed out-of-range"); -compute_global_atom.cpp: error->all(FLERR,"Variable name for compute global/atom does not exist"); -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom variable is not " -compute_global_atom.cpp: error->all(FLERR,"Compute ID for compute global/atom does not exist"); -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute does not " -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute does not " -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom compute array is " -compute_global_atom.cpp: error->all(FLERR,"Fix ID for compute global/atom does not exist"); -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix does not " -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix does not " -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom fix array is " -compute_global_atom.cpp: error->all(FLERR,"Variable name for compute global/atom " -compute_global_atom.cpp: error->all(FLERR,"Compute global/atom variable is not " -compute_global_atom.cpp: // this compute produces either a peratom vector or array -compute_global_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_global_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_global_atom.cpp: // set indices of all computes,fixes,variables -compute_global_atom.cpp: error->all(FLERR,"Compute ID for compute global/atom does not exist"); -compute_global_atom.cpp: error->all(FLERR,"Fix ID for compute global/atom does not exist"); -compute_global_atom.cpp: error->all(FLERR,"Variable name for compute global/atom does not exist"); -compute_global_atom.cpp: error->all(FLERR,"Compute ID for compute global/atom does not exist"); -compute_global_atom.cpp: error->all(FLERR,"Fix ID for compute global/atom does not exist"); -compute_global_atom.cpp: error->all(FLERR,"Variable name for compute global/atom " -compute_global_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_global_atom.cpp: // grow indices and output vector or array if necessary -compute_global_atom.cpp: memory->create(indices,nmax,"global/atom:indices"); -compute_global_atom.cpp: memory->create(vector_atom,nmax,"global/atom:vector_atom"); -compute_global_atom.cpp: memory->create(array_atom,nmax,nvalues,"global/atom:array_atom"); -compute_global_atom.cpp: // setup current peratom indices -compute_global_atom.cpp: // integer indices are rounded down from double values -compute_global_atom.cpp: // indices are decremented from 1 to N -> 0 to N-1 -compute_global_atom.cpp: error->all(FLERR,"Fix used in compute global/atom not " -compute_global_atom.cpp: memory->create(varatom,nmax,"global/atom:varatom"); -compute_global_atom.cpp: // loop over values to fill output vector or array -compute_global_atom.cpp: // output = vector -compute_global_atom.cpp: error->all(FLERR,"Fix used in compute global/atom not " -compute_global_atom.cpp: memory->create(vecglobal,maxvector,"global/atom:vecglobal"); -compute_global_atom.cpp: // output = array -compute_global_atom.cpp: memory->create(vecglobal,maxvector,"global/atom:vecglobal"); -compute_global_atom.cpp: error->all(FLERR,"Fix used in compute global/atom not " -compute_global_atom.cpp: memory->create(vecglobal,maxvector,"global/atom:vecglobal"); -compute_global_atom.cpp:/* ---------------------------------------------------------------------- -compute_global_atom.cpp:------------------------------------------------------------------------- */ -compute_global_atom.cpp: bytes += nmax * sizeof(int); // indices -compute_global_atom.cpp: if (varatom) bytes += nmax * sizeof(double); // varatom -compute_global_atom.cpp: bytes += maxvector * sizeof(double); // vecglobal -compute_group_group.cpp:/* ---------------------------------------------------------------------- -compute_group_group.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_group_group.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_group_group.cpp:------------------------------------------------------------------------- */ -compute_group_group.cpp:/* ---------------------------------------------------------------------- -compute_group_group.cpp:------------------------------------------------------------------------- */ -compute_group_group.cpp:/* ---------------------------------------------------------------------- */ -compute_group_group.cpp: if (narg < 4) error->all(FLERR,"Illegal compute group/group command"); -compute_group_group.cpp: error->all(FLERR,"Compute group/group group ID does not exist"); -compute_group_group.cpp: error->all(FLERR,"Illegal compute group/group command"); -compute_group_group.cpp: else error->all(FLERR,"Illegal compute group/group command"); -compute_group_group.cpp: error->all(FLERR,"Illegal compute group/group command"); -compute_group_group.cpp: else error->all(FLERR,"Illegal compute group/group command"); -compute_group_group.cpp: error->all(FLERR,"Illegal compute group/group command"); -compute_group_group.cpp: else error->all(FLERR,"Illegal compute group/group command"); -compute_group_group.cpp: error->all(FLERR,"Illegal compute group/group command"); -compute_group_group.cpp: else error->all(FLERR,"Illegal compute group/group command"); -compute_group_group.cpp: error->all(FLERR,"Compute group/group molecule requires molecule IDs"); -compute_group_group.cpp: } else error->all(FLERR,"Illegal compute group/group command"); -compute_group_group.cpp:/* ---------------------------------------------------------------------- */ -compute_group_group.cpp:/* ---------------------------------------------------------------------- */ -compute_group_group.cpp: // if non-hybrid, then error if single_enable = 0 -compute_group_group.cpp: // if hybrid, let hybrid determine if sub-style sets single_enable = 0 -compute_group_group.cpp: error->all(FLERR,"No pair style defined for compute group/group"); -compute_group_group.cpp: error->all(FLERR,"Pair style does not support compute group/group"); -compute_group_group.cpp: // error if Kspace style does not compute group/group interactions -compute_group_group.cpp: error->all(FLERR,"No Kspace style defined for compute group/group"); -compute_group_group.cpp: error->all(FLERR,"Kspace style does not support compute group/group"); -compute_group_group.cpp: // compute Kspace correction terms -compute_group_group.cpp: sprintf(str,"Both groups in compute group/group have a net charge; " -compute_group_group.cpp: // recheck that group 2 has not been deleted -compute_group_group.cpp: error->all(FLERR,"Compute group/group group ID does not exist"); -compute_group_group.cpp: // need an occasional half neighbor list -compute_group_group.cpp:/* ---------------------------------------------------------------------- */ -compute_group_group.cpp:/* ---------------------------------------------------------------------- */ -compute_group_group.cpp:/* ---------------------------------------------------------------------- */ -compute_group_group.cpp:/* ---------------------------------------------------------------------- */ -compute_group_group.cpp: // invoke half neighbor list (will copy or build if necessary) -compute_group_group.cpp: // loop over neighbors of my atoms -compute_group_group.cpp: // skip if I,J are not in 2 groups -compute_group_group.cpp: // skip if atom I is not in either group -compute_group_group.cpp: // skip if atom J is not in either group -compute_group_group.cpp: // skip if atoms I,J are only in the same group -compute_group_group.cpp: // skip if molecule IDs of atoms I,J do not satisfy molflag setting -compute_group_group.cpp: // energy only computed once so tally full amount -compute_group_group.cpp: // force tally is jgroup acting on igroup -compute_group_group.cpp: // energy computed twice so tally half amount -compute_group_group.cpp: // only tally force if I own igroup atom -compute_group_group.cpp:/* ---------------------------------------------------------------------- */ -compute_group_group.cpp: // subtract extra A <--> A Kspace interaction so energy matches -compute_group_group.cpp: // real-space style of compute group-group -compute_group_group.cpp: // add extra Kspace term to energy -compute_group_group.cpp: // self energy correction term -compute_group_group.cpp: // k=0 boundary correction term -compute_group_group.cpp: // adjustment of z dimension for 2d slab Ewald -compute_group_group.cpp: // 3d Ewald just uses zprd since slab_volfactor = 1.0 -compute_group_group.cpp: scalar -= e_correction/volume; -compute_group_group.cpp:/* ---------------------------------------------------------------------- */ -compute_group_group.cpp: // total charge of groups A & B, needed for correction term -compute_group_group.cpp: // self-energy correction -compute_group_group.cpp: e_self = qscale * g_ewald*qsqsum_group/MY_PIS; -compute_group_group.cpp: // subtract extra AA terms -compute_group_group.cpp: // k=0 energy correction term (still need to divide by volume above) -compute_group_group.cpp: e_correction *= qscale * MY_PI2 / (g_ewald*g_ewald); -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- -compute_gyration_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_gyration_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_gyration_chunk.cpp: if (narg < 4) error->all(FLERR,"Illegal compute gyration/chunk command"); -compute_gyration_chunk.cpp: // ID of compute chunk/atom -compute_gyration_chunk.cpp: // optional args -compute_gyration_chunk.cpp: } else error->all(FLERR,"Illegal compute gyration/chunk command"); -compute_gyration_chunk.cpp: // chunk-based data -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_gyration_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " -compute_gyration_chunk.cpp: "compute gyration/chunk"); -compute_gyration_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_gyration_chunk.cpp: error->all(FLERR,"Compute gyration/chunk does not use chunk/atom compute"); -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_gyration_chunk.cpp: // compute Rg for each chunk -compute_gyration_chunk.cpp: rgall[i] = sqrt(rgall[i]/masstotal[i]); -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_gyration_chunk.cpp: rgtall[i][j] = rgtall[i][j]/masstotal[i]; -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- -compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ -compute_gyration_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_gyration_chunk.cpp: // extract ichunk index vector from compute -compute_gyration_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_gyration_chunk.cpp: // zero local per-chunk values -compute_gyration_chunk.cpp: // compute COM for each chunk -compute_gyration_chunk.cpp: comall[i][0] /= masstotal[i]; -compute_gyration_chunk.cpp: comall[i][1] /= masstotal[i]; -compute_gyration_chunk.cpp: comall[i][2] /= masstotal[i]; -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- -compute_gyration_chunk.cpp: lock methods: called by fix ave/time -compute_gyration_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_gyration_chunk.cpp: by passing lock info along to compute chunk/atom -compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- -compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- -compute_gyration_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- -compute_gyration_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- -compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- -compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- -compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ -compute_gyration_chunk.cpp: memory->create(massproc,maxchunk,"gyration/chunk:massproc"); -compute_gyration_chunk.cpp: memory->create(masstotal,maxchunk,"gyration/chunk:masstotal"); -compute_gyration_chunk.cpp: memory->create(com,maxchunk,3,"gyration/chunk:com"); -compute_gyration_chunk.cpp: memory->create(comall,maxchunk,3,"gyration/chunk:comall"); -compute_gyration_chunk.cpp: memory->create(rgt,maxchunk,6,"gyration/chunk:rgt"); -compute_gyration_chunk.cpp: memory->create(rgtall,maxchunk,6,"gyration/chunk:rgtall"); -compute_gyration_chunk.cpp: memory->create(rg,maxchunk,"gyration/chunk:rg"); -compute_gyration_chunk.cpp: memory->create(rgall,maxchunk,"gyration/chunk:rgall"); -compute_gyration_chunk.cpp:/* ---------------------------------------------------------------------- -compute_gyration_chunk.cpp:------------------------------------------------------------------------- */ -compute_gyration.cpp:/* ---------------------------------------------------------------------- -compute_gyration.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_gyration.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_gyration.cpp:------------------------------------------------------------------------- */ -compute_gyration.cpp:/* ---------------------------------------------------------------------- */ -compute_gyration.cpp:/* ---------------------------------------------------------------------- */ -compute_gyration.cpp:/* ---------------------------------------------------------------------- */ -compute_gyration.cpp:/* ---------------------------------------------------------------------- */ -compute_gyration.cpp:/* ---------------------------------------------------------------------- -compute_gyration.cpp:------------------------------------------------------------------------- */ -compute_gyration.cpp: vector[i] /= masstotal; -compute_heat_flux.cpp:/* ---------------------------------------------------------------------- -compute_heat_flux.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_heat_flux.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_heat_flux.cpp:------------------------------------------------------------------------- */ -compute_heat_flux.cpp:/* ---------------------------------------------------------------------- -compute_heat_flux.cpp:------------------------------------------------------------------------- */ -compute_heat_flux.cpp:/* ---------------------------------------------------------------------- */ -compute_heat_flux.cpp: if (narg != 6) error->all(FLERR,"Illegal compute heat/flux command"); -compute_heat_flux.cpp: // store ke/atom, pe/atom, stress/atom IDs used by heat flux computation -compute_heat_flux.cpp: // insure they are valid for these computations -compute_heat_flux.cpp: error->all(FLERR,"Could not find compute heat/flux compute ID"); -compute_heat_flux.cpp: if (strcmp(modify->compute[ike]->style,"ke/atom") != 0) -compute_heat_flux.cpp: error->all(FLERR,"Compute heat/flux compute ID does not compute ke/atom"); -compute_heat_flux.cpp: error->all(FLERR,"Compute heat/flux compute ID does not compute pe/atom"); -compute_heat_flux.cpp: "Compute heat/flux compute ID does not compute stress/atom"); -compute_heat_flux.cpp:/* ---------------------------------------------------------------------- */ -compute_heat_flux.cpp:/* ---------------------------------------------------------------------- */ -compute_heat_flux.cpp: // error checks -compute_heat_flux.cpp: error->all(FLERR,"Could not find compute heat/flux compute ID"); -compute_heat_flux.cpp:/* ---------------------------------------------------------------------- */ -compute_heat_flux.cpp: // invoke 3 computes if they haven't been already -compute_heat_flux.cpp: // heat flux vector = jc[3] + jv[3] -compute_heat_flux.cpp: // jc[3] = convective portion of heat flux = sum_i (ke_i + pe_i) v_i[3] -compute_heat_flux.cpp: // jv[3] = virial portion of heat flux = sum_i (stress_tensor_i . v_i[3]) -compute_heat_flux.cpp: // normalization by volume is not included -compute_heat_flux.cpp: // convert jv from stress*volume to energy units via nktv2p factor -compute_heat_flux.cpp: jv[0] /= nktv2p; -compute_heat_flux.cpp: jv[1] /= nktv2p; -compute_heat_flux.cpp: jv[2] /= nktv2p; -compute_heat_flux.cpp: // sum across all procs -compute_heat_flux.cpp: // 1st 3 terms are total heat flux -compute_heat_flux.cpp: // 2nd 3 terms are just conductive portion -compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_hexorder_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_hexorder_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_hexorder_atom.cpp:------------------------------------------------------------------------- */ -compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_hexorder_atom.cpp:------------------------------------------------------------------------- */ -compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_hexorder_atom.cpp: if (narg < 3 ) error->all(FLERR,"Illegal compute hexorder/atom command"); -compute_hexorder_atom.cpp: // process optional args -compute_hexorder_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute hexorder/atom command"); -compute_hexorder_atom.cpp: error->all(FLERR,"Illegal compute hexorder/atom command"); -compute_hexorder_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute hexorder/atom command"); -compute_hexorder_atom.cpp: error->all(FLERR,"Illegal compute hexorder/atom command"); -compute_hexorder_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute hexorder/atom command"); -compute_hexorder_atom.cpp: error->all(FLERR,"Illegal compute hexorder/atom command"); -compute_hexorder_atom.cpp: } else error->all(FLERR,"Illegal compute hexorder/atom command"); -compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_hexorder_atom.cpp: error->all(FLERR,"Compute hexorder/atom requires a pair style be defined"); -compute_hexorder_atom.cpp: "Compute hexorder/atom cutoff is longer than pairwise cutoff"); -compute_hexorder_atom.cpp: // need an occasional full neighbor list -compute_hexorder_atom.cpp: if (strcmp(modify->compute[i]->style,"hexorder/atom") == 0) count++; -compute_hexorder_atom.cpp: error->warning(FLERR,"More than one compute hexorder/atom"); -compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_hexorder_atom.cpp: // grow order parameter array if necessary -compute_hexorder_atom.cpp: memory->create(qnarray,nmax,ncol,"hexorder/atom:qnarray"); -compute_hexorder_atom.cpp: // invoke full neighbor list (will copy or build if necessary) -compute_hexorder_atom.cpp: // compute order parameter for each atom in group -compute_hexorder_atom.cpp: // use full neighbor list to count atoms less than cutoff -compute_hexorder_atom.cpp: // insure distsq and nearest arrays are long enough -compute_hexorder_atom.cpp: memory->create(distsq,maxneigh,"hexorder/atom:distsq"); -compute_hexorder_atom.cpp: memory->create(nearest,maxneigh,"hexorder/atom:nearest"); -compute_hexorder_atom.cpp: // loop over list of all neighbors within force cutoff -compute_hexorder_atom.cpp: // distsq[] = distance sq to each -compute_hexorder_atom.cpp: // nearest[] = atom indices of neighbors -compute_hexorder_atom.cpp: // if not nnn neighbors, order parameter = 0; -compute_hexorder_atom.cpp: // if nnn > 0, use only nearest nnn neighbors -compute_hexorder_atom.cpp: qn[0] = usum/nnn; -compute_hexorder_atom.cpp: qn[1] = vsum/nnn; -compute_hexorder_atom.cpp:// calculate order parameter using std::complex::pow function -compute_hexorder_atom.cpp: double rinv = 1.0/sqrt(delx*delx+dely*dely); -compute_hexorder_atom.cpp:// calculate order parameter using trig functions -compute_hexorder_atom.cpp:// this is usually slower, but can be used if not available -compute_hexorder_atom.cpp: if(dely > 0.0) ntheta = nnn * MY_PI / 2.0; -compute_hexorder_atom.cpp: else ntheta = nnn * 3.0 * MY_PI / 2.0; -compute_hexorder_atom.cpp: } else ntheta = nnn * atan(dely / delx); -compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_hexorder_atom.cpp:------------------------------------------------------------------------- */ -compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_hexorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_hexorder_atom.cpp:------------------------------------------------------------------------- */ -compute_improper.cpp:/* ---------------------------------------------------------------------- -compute_improper.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_improper.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_improper.cpp:------------------------------------------------------------------------- */ -compute_improper.cpp:/* ---------------------------------------------------------------------- */ -compute_improper.cpp: // check if improper style hybrid exists -compute_improper.cpp:/* ---------------------------------------------------------------------- */ -compute_improper.cpp:/* ---------------------------------------------------------------------- */ -compute_improper.cpp: // recheck improper style in case it has been changed -compute_improper.cpp:/* ---------------------------------------------------------------------- */ -compute_improper_local.cpp:/* ---------------------------------------------------------------------- -compute_improper_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_improper_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_improper_local.cpp:------------------------------------------------------------------------- */ -compute_improper_local.cpp:/* ---------------------------------------------------------------------- */ -compute_improper_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute improper/local command"); -compute_improper_local.cpp: "Compute improper/local used when impropers are not allowed"); -compute_improper_local.cpp: else error->all(FLERR,"Invalid keyword in compute improper/local command"); -compute_improper_local.cpp:/* ---------------------------------------------------------------------- */ -compute_improper_local.cpp:/* ---------------------------------------------------------------------- */ -compute_improper_local.cpp: error->all(FLERR,"No improper style is defined for compute improper/local"); -compute_improper_local.cpp: // do initial memory allocation so that memory_usage() is correct -compute_improper_local.cpp:/* ---------------------------------------------------------------------- */ -compute_improper_local.cpp: // count local entries and compute improper info -compute_improper_local.cpp:/* ---------------------------------------------------------------------- -compute_improper_local.cpp:------------------------------------------------------------------------- */ -compute_improper_local.cpp: // chi calculation from improper style harmonic -compute_improper_local.cpp: ss1 = 1.0 / (vb1x*vb1x + vb1y*vb1y + vb1z*vb1z); -compute_improper_local.cpp: ss2 = 1.0 / (vb2x*vb2x + vb2y*vb2y + vb2z*vb2z); -compute_improper_local.cpp: ss3 = 1.0 / (vb3x*vb3x + vb3y*vb3y + vb3z*vb3z); -compute_improper_local.cpp: s1 = 1.0 / s1; -compute_improper_local.cpp: s2 = 1.0 / s2; -compute_improper_local.cpp: cbuf[n] = 180.0*acos(c)/MY_PI; -compute_improper_local.cpp:/* ---------------------------------------------------------------------- */ -compute_improper_local.cpp: // grow vector_local or array_local -compute_improper_local.cpp: memory->create(vlocal,nmax,"improper/local:vector_local"); -compute_improper_local.cpp: memory->create(alocal,nmax,nvalues,"improper/local:array_local"); -compute_improper_local.cpp:/* ---------------------------------------------------------------------- -compute_improper_local.cpp:------------------------------------------------------------------------- */ -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- -compute_inertia_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_inertia_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_inertia_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute inertia/chunk command"); -compute_inertia_chunk.cpp: // ID of compute chunk/atom -compute_inertia_chunk.cpp: // chunk-based data -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_inertia_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " -compute_inertia_chunk.cpp: "compute inertia/chunk"); -compute_inertia_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_inertia_chunk.cpp: error->all(FLERR,"Compute inertia/chunk does not use chunk/atom compute"); -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_inertia_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_inertia_chunk.cpp: // extract ichunk index vector from compute -compute_inertia_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_inertia_chunk.cpp: // zero local per-chunk values -compute_inertia_chunk.cpp: // compute COM for each chunk -compute_inertia_chunk.cpp: comall[i][0] /= masstotal[i]; -compute_inertia_chunk.cpp: comall[i][1] /= masstotal[i]; -compute_inertia_chunk.cpp: comall[i][2] /= masstotal[i]; -compute_inertia_chunk.cpp: // compute inertia tensor for each chunk -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- -compute_inertia_chunk.cpp: lock methods: called by fix ave/time -compute_inertia_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_inertia_chunk.cpp: by passing lock info along to compute chunk/atom -compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- -compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- -compute_inertia_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- -compute_inertia_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- -compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- -compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- -compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ -compute_inertia_chunk.cpp: memory->create(massproc,maxchunk,"inertia/chunk:massproc"); -compute_inertia_chunk.cpp: memory->create(masstotal,maxchunk,"inertia/chunk:masstotal"); -compute_inertia_chunk.cpp: memory->create(com,maxchunk,3,"inertia/chunk:com"); -compute_inertia_chunk.cpp: memory->create(comall,maxchunk,3,"inertia/chunk:comall"); -compute_inertia_chunk.cpp: memory->create(inertia,maxchunk,6,"inertia/chunk:inertia"); -compute_inertia_chunk.cpp: memory->create(inertiaall,maxchunk,6,"inertia/chunk:inertiaall"); -compute_inertia_chunk.cpp:/* ---------------------------------------------------------------------- -compute_inertia_chunk.cpp:------------------------------------------------------------------------- */ -compute_ke_atom.cpp:/* ---------------------------------------------------------------------- -compute_ke_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_ke_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_ke_atom.cpp:------------------------------------------------------------------------- */ -compute_ke_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_ke_atom.cpp: if (narg != 3) error->all(FLERR,"Illegal compute ke/atom command"); -compute_ke_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_ke_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_ke_atom.cpp: if (strcmp(modify->compute[i]->style,"ke/atom") == 0) count++; -compute_ke_atom.cpp: error->warning(FLERR,"More than one compute ke/atom"); -compute_ke_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_ke_atom.cpp: // grow ke array if necessary -compute_ke_atom.cpp: memory->create(ke,nmax,"ke/atom:ke"); -compute_ke_atom.cpp: // compute kinetic energy for each atom in group -compute_ke_atom.cpp:/* ---------------------------------------------------------------------- -compute_ke_atom.cpp:------------------------------------------------------------------------- */ -compute_ke.cpp:/* ---------------------------------------------------------------------- -compute_ke.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_ke.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_ke.cpp:------------------------------------------------------------------------- */ -compute_ke.cpp:/* ---------------------------------------------------------------------- */ -compute_ke.cpp:/* ---------------------------------------------------------------------- */ -compute_ke.cpp:/* ---------------------------------------------------------------------- */ -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- -compute_msd_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_msd_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_msd_chunk.cpp:------------------------------------------------------------------------- */ -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_msd_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute msd/chunk command"); -compute_msd_chunk.cpp: // ID of compute chunk/atom -compute_msd_chunk.cpp: // create a new fix STORE style for reference positions -compute_msd_chunk.cpp: // id = compute-ID + COMPUTE_STORE, fix group = compute group -compute_msd_chunk.cpp: // do not know size of array at this point, just allocate 1x3 array -compute_msd_chunk.cpp: // fix creation must be done now so that a restart run can -compute_msd_chunk.cpp: // potentially re-populate the fix array (and change it to correct size) -compute_msd_chunk.cpp: // otherwise size reset and init will be done in setup() -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_msd_chunk.cpp: // check nfix in case all fixes have already been deleted -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_msd_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for compute msd/chunk"); -compute_msd_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_msd_chunk.cpp: error->all(FLERR,"Compute msd/chunk does not use chunk/atom compute"); -compute_msd_chunk.cpp: // set fix which stores reference atom coords -compute_msd_chunk.cpp: // if firstflag, will be created in setup() -compute_msd_chunk.cpp: if (ifix < 0) error->all(FLERR,"Could not find compute msd/chunk fix ID"); -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- -compute_msd_chunk.cpp:------------------------------------------------------------------------- */ -compute_msd_chunk.cpp: // if fix->astore is already correct size, restart file set it up -compute_msd_chunk.cpp: // otherwise reset its size now and initialize to current COM -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_msd_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_msd_chunk.cpp: // extract ichunk index vector from compute -compute_msd_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_msd_chunk.cpp: // first time call, allocate per-chunk arrays -compute_msd_chunk.cpp: // thereafter, require nchunk remain the same -compute_msd_chunk.cpp: error->all(FLERR,"Compute msd/chunk nchunk is not static"); -compute_msd_chunk.cpp: // zero local per-chunk values -compute_msd_chunk.cpp: // compute current COM for each chunk -compute_msd_chunk.cpp: comall[i][0] /= masstotal[i]; -compute_msd_chunk.cpp: comall[i][1] /= masstotal[i]; -compute_msd_chunk.cpp: comall[i][2] /= masstotal[i]; -compute_msd_chunk.cpp: // MSD is difference between current and initial COM -compute_msd_chunk.cpp: // cominit is initilialized by setup() when firstflag is set -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- -compute_msd_chunk.cpp: lock methods: called by fix ave/time -compute_msd_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_msd_chunk.cpp: by passing lock info along to compute chunk/atom -compute_msd_chunk.cpp:------------------------------------------------------------------------- */ -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- -compute_msd_chunk.cpp:------------------------------------------------------------------------- */ -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- -compute_msd_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_msd_chunk.cpp:------------------------------------------------------------------------- */ -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- -compute_msd_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_msd_chunk.cpp:------------------------------------------------------------------------- */ -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- -compute_msd_chunk.cpp:------------------------------------------------------------------------- */ -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- -compute_msd_chunk.cpp:------------------------------------------------------------------------- */ -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- -compute_msd_chunk.cpp:------------------------------------------------------------------------- */ -compute_msd_chunk.cpp: memory->create(massproc,nchunk,"msd/chunk:massproc"); -compute_msd_chunk.cpp: memory->create(masstotal,nchunk,"msd/chunk:masstotal"); -compute_msd_chunk.cpp: memory->create(com,nchunk,3,"msd/chunk:com"); -compute_msd_chunk.cpp: memory->create(comall,nchunk,3,"msd/chunk:comall"); -compute_msd_chunk.cpp: memory->create(msd,nchunk,4,"msd/chunk:msd"); -compute_msd_chunk.cpp:/* ---------------------------------------------------------------------- -compute_msd_chunk.cpp:------------------------------------------------------------------------- */ -compute_msd.cpp:/* ---------------------------------------------------------------------- -compute_msd.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_msd.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_msd.cpp:------------------------------------------------------------------------- */ -compute_msd.cpp:/* ---------------------------------------------------------------------- */ -compute_msd.cpp: // optional args -compute_msd.cpp: // create a new fix STORE style for reference positions -compute_msd.cpp: // id = compute-ID + COMPUTE_STORE, fix group = compute group -compute_msd.cpp: // calculate xu,yu,zu for fix store array -compute_msd.cpp: // skip if reset from restart file -compute_msd.cpp: // adjust for COM if requested -compute_msd.cpp: // initialize counter for average positions if requested -compute_msd.cpp: // displacement vector -compute_msd.cpp:/* ---------------------------------------------------------------------- */ -compute_msd.cpp: // check nfix in case all fixes have already been deleted -compute_msd.cpp:/* ---------------------------------------------------------------------- */ -compute_msd.cpp: // set fix which stores reference atom coords -compute_msd.cpp: // nmsd = # of atoms in group -compute_msd.cpp:/* ---------------------------------------------------------------------- */ -compute_msd.cpp: // cm = current center of mass -compute_msd.cpp: // dx,dy,dz = displacement of atom from reference position -compute_msd.cpp: // reference unwrapped position is stored by fix -compute_msd.cpp: // relative to center of mass if comflag is set -compute_msd.cpp: // for triclinic, need to unwrap current atom coord via h matrix -compute_msd.cpp: // update number of averages if requested -compute_msd.cpp: navfac = 1.0/(naverage+1); -compute_msd.cpp: // use running average position for reference if requested -compute_msd.cpp: // use running average position for reference if requested -compute_msd.cpp: vector[0] /= nmsd; -compute_msd.cpp: vector[1] /= nmsd; -compute_msd.cpp: vector[2] /= nmsd; -compute_msd.cpp: vector[3] /= nmsd; -compute_msd.cpp:/* ---------------------------------------------------------------------- -compute_msd.cpp:------------------------------------------------------------------------- */ -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- -compute_omega_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_omega_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_omega_chunk.cpp:------------------------------------------------------------------------- */ -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_omega_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute omega/chunk command"); -compute_omega_chunk.cpp: // ID of compute chunk/atom -compute_omega_chunk.cpp: // chunk-based data -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_omega_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " -compute_omega_chunk.cpp: "compute omega/chunk"); -compute_omega_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_omega_chunk.cpp: error->all(FLERR,"Compute omega/chunk does not use chunk/atom compute"); -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_omega_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_omega_chunk.cpp: // extract ichunk index vector from compute -compute_omega_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_omega_chunk.cpp: // zero local per-chunk values -compute_omega_chunk.cpp: // compute COM for each chunk -compute_omega_chunk.cpp: comall[i][0] /= masstotal[i]; -compute_omega_chunk.cpp: comall[i][1] /= masstotal[i]; -compute_omega_chunk.cpp: comall[i][2] /= masstotal[i]; -compute_omega_chunk.cpp: // compute inertia tensor for each chunk -compute_omega_chunk.cpp: // compute angmom for each chunk -compute_omega_chunk.cpp: // compute omega for each chunk -compute_omega_chunk.cpp: // determinant = triple product of rows of inertia matrix -compute_omega_chunk.cpp: // non-singular I matrix -compute_omega_chunk.cpp: // use L = Iw, inverting I to solve for w -compute_omega_chunk.cpp: invdeterminant = 1.0/determinant; -compute_omega_chunk.cpp: // handle each (nearly) singular I matrix -compute_omega_chunk.cpp: // due to 2-atom chunk or linear molecule -compute_omega_chunk.cpp: // use jacobi() and angmom_to_omega() to calculate valid omega -compute_omega_chunk.cpp: "Insufficient Jacobi rotations for omega/chunk"); -compute_omega_chunk.cpp: // enforce 3 evectors as a right-handed coordinate system -compute_omega_chunk.cpp: // flip 3rd vector if needed -compute_omega_chunk.cpp: // if any principal moment < scaled EPSILON, set to 0.0 -compute_omega_chunk.cpp: // calculate omega using diagonalized inertia matrix -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- -compute_omega_chunk.cpp: lock methods: called by fix ave/time -compute_omega_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_omega_chunk.cpp: by passing lock info along to compute chunk/atom -compute_omega_chunk.cpp:------------------------------------------------------------------------- */ -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- -compute_omega_chunk.cpp:------------------------------------------------------------------------- */ -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- -compute_omega_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_omega_chunk.cpp:------------------------------------------------------------------------- */ -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- -compute_omega_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_omega_chunk.cpp:------------------------------------------------------------------------- */ -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- -compute_omega_chunk.cpp:------------------------------------------------------------------------- */ -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- -compute_omega_chunk.cpp:------------------------------------------------------------------------- */ -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- -compute_omega_chunk.cpp:------------------------------------------------------------------------- */ -compute_omega_chunk.cpp: memory->create(massproc,maxchunk,"omega/chunk:massproc"); -compute_omega_chunk.cpp: memory->create(masstotal,maxchunk,"omega/chunk:masstotal"); -compute_omega_chunk.cpp: memory->create(com,maxchunk,3,"omega/chunk:com"); -compute_omega_chunk.cpp: memory->create(comall,maxchunk,3,"omega/chunk:comall"); -compute_omega_chunk.cpp: memory->create(inertia,maxchunk,6,"omega/chunk:inertia"); -compute_omega_chunk.cpp: memory->create(inertiaall,maxchunk,6,"omega/chunk:inertiaall"); -compute_omega_chunk.cpp: memory->create(angmom,maxchunk,3,"omega/chunk:angmom"); -compute_omega_chunk.cpp: memory->create(angmomall,maxchunk,3,"omega/chunk:angmomall"); -compute_omega_chunk.cpp: memory->create(omega,maxchunk,3,"omega/chunk:omega"); -compute_omega_chunk.cpp:/* ---------------------------------------------------------------------- -compute_omega_chunk.cpp:------------------------------------------------------------------------- */ -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_orientorder_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_orientorder_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_orientorder_atom.cpp: if (narg < 3 ) error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: // set default values for optional args -compute_orientorder_atom.cpp: // specify which orders to request -compute_orientorder_atom.cpp: memory->create(qlist,nqlist,"orientorder/atom:qlist"); -compute_orientorder_atom.cpp: // process optional args -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: memory->create(qlist,nqlist,"orientorder/atom:qlist"); -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp: } else error->all(FLERR,"Illegal compute orientorder/atom command"); -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_orientorder_atom.cpp: error->all(FLERR,"Compute orientorder/atom requires a " -compute_orientorder_atom.cpp: error->all(FLERR,"Compute orientorder/atom cutoff is " -compute_orientorder_atom.cpp: memory->create(qnm_r,qmax,2*qmax+1,"orientorder/atom:qnm_r"); -compute_orientorder_atom.cpp: memory->create(qnm_i,qmax,2*qmax+1,"orientorder/atom:qnm_i"); -compute_orientorder_atom.cpp: // need an occasional full neighbor list -compute_orientorder_atom.cpp: if (strcmp(modify->compute[i]->style,"orientorder/atom") == 0) count++; -compute_orientorder_atom.cpp: error->warning(FLERR,"More than one compute orientorder/atom"); -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_orientorder_atom.cpp: // grow order parameter array if necessary -compute_orientorder_atom.cpp: memory->create(qnarray,nmax,ncol,"orientorder/atom:qnarray"); -compute_orientorder_atom.cpp: // invoke full neighbor list (will copy or build if necessary) -compute_orientorder_atom.cpp: // compute order parameter for each atom in group -compute_orientorder_atom.cpp: // use full neighbor list to count atoms less than cutoff -compute_orientorder_atom.cpp: // insure distsq and nearest arrays are long enough -compute_orientorder_atom.cpp: memory->create(distsq,maxneigh,"orientorder/atom:distsq"); -compute_orientorder_atom.cpp: memory->create(rlist,maxneigh,3,"orientorder/atom:rlist"); -compute_orientorder_atom.cpp: memory->create(nearest,maxneigh,"orientorder/atom:nearest"); -compute_orientorder_atom.cpp: // loop over list of all neighbors within force cutoff -compute_orientorder_atom.cpp: // distsq[] = distance sq to each -compute_orientorder_atom.cpp: // rlist[] = distance vector to each -compute_orientorder_atom.cpp: // nearest[] = atom indices of neighbors -compute_orientorder_atom.cpp: // if not nnn neighbors, order parameter = 0; -compute_orientorder_atom.cpp: // if nnn > 0, use only nearest nnn neighbors -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ -compute_orientorder_atom.cpp:// Use no-op do while to create single statement -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ -compute_orientorder_atom.cpp: double costheta = r[2] / rmag; -compute_orientorder_atom.cpp: double rxymaginv = 1.0/rxymag; -compute_orientorder_atom.cpp: double fac = sqrt(MY_4PI) / ncount; -compute_orientorder_atom.cpp: // printf("Ylm^2 = %d %d %g\n",n,m, -compute_orientorder_atom.cpp: // qnm_r[iw][m]*qnm_r[iw][m] + qnm_i[iw][m]*qnm_i[iw][m]); -compute_orientorder_atom.cpp: qn[iw] = fac * sqrt(qm_sum / (2*n+1)); -compute_orientorder_atom.cpp: if (qlcompflag && iqlcomp == iw) normfac = 1.0/sqrt(qm_sum); -compute_orientorder_atom.cpp: // output of the complex vector -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ -compute_orientorder_atom.cpp: prefactor = sqrt(static_cast(2*l+1)/(MY_4PI*prefactor)) -compute_orientorder_atom.cpp:/* ---------------------------------------------------------------------- -compute_orientorder_atom.cpp:------------------------------------------------------------------------- */ -compute_orientorder_atom.cpp: - static_cast(i+m-1)*pm2) / static_cast(i-m); -compute_pair.cpp:/* ---------------------------------------------------------------------- -compute_pair.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_pair.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_pair.cpp:------------------------------------------------------------------------- */ -compute_pair.cpp:/* ---------------------------------------------------------------------- */ -compute_pair.cpp: // check if pair style with and without suffix exists -compute_pair.cpp: strcat(pstyle,"/"); -compute_pair.cpp:/* ---------------------------------------------------------------------- */ -compute_pair.cpp:/* ---------------------------------------------------------------------- */ -compute_pair.cpp: // recheck for pair style in case it has been deleted -compute_pair.cpp:/* ---------------------------------------------------------------------- */ -compute_pair.cpp:/* ---------------------------------------------------------------------- */ -compute_pair_local.cpp:/* ---------------------------------------------------------------------- -compute_pair_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_pair_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_pair_local.cpp:------------------------------------------------------------------------- */ -compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ -compute_pair_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute pair/local command"); -compute_pair_local.cpp: "Invalid keyword in compute pair/local command"); -compute_pair_local.cpp: // optional args -compute_pair_local.cpp: error->all(FLERR,"Illegal compute pair/local command"); -compute_pair_local.cpp: else error->all(FLERR,"Illegal compute pair/local command"); -compute_pair_local.cpp: } else error->all(FLERR,"Illegal compute pair/local command"); -compute_pair_local.cpp: // error check -compute_pair_local.cpp: error->all(FLERR,"Compute pair/local requires atom attribute radius"); -compute_pair_local.cpp: // set singleflag if need to call pair->single() -compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ -compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ -compute_pair_local.cpp: error->all(FLERR,"No pair style is defined for compute pair/local"); -compute_pair_local.cpp: error->all(FLERR,"Pair style does not support compute pair/local"); -compute_pair_local.cpp: " requested by compute pair/local"); -compute_pair_local.cpp: // need an occasional half neighbor list -compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ -compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ -compute_pair_local.cpp: // count local entries and compute pair info -compute_pair_local.cpp:/* ---------------------------------------------------------------------- -compute_pair_local.cpp:------------------------------------------------------------------------- */ -compute_pair_local.cpp: // invoke half neighbor list (will copy or build if necessary) -compute_pair_local.cpp: // loop over neighbors of my atoms -compute_pair_local.cpp: // skip if I or J are not in group -compute_pair_local.cpp: // for newton = 0 and J = ghost atom, -compute_pair_local.cpp: // need to insure I,J pair is only output by one proc -compute_pair_local.cpp: // use same itag,jtag logic as in Neighbor::neigh_half_nsq() -compute_pair_local.cpp: // for flag = 0, just count pair interactions within force cutoff -compute_pair_local.cpp: // for flag = 1, calculate requested output fields -compute_pair_local.cpp: // itag = jtag is possible for long cutoffs that include images of self -compute_pair_local.cpp:/* ---------------------------------------------------------------------- */ -compute_pair_local.cpp: // grow vector_local or array_local -compute_pair_local.cpp: memory->create(vlocal,nmax,"pair/local:vector_local"); -compute_pair_local.cpp: memory->create(alocal,nmax,nvalues,"pair/local:array_local"); -compute_pair_local.cpp:/* ---------------------------------------------------------------------- -compute_pair_local.cpp:------------------------------------------------------------------------- */ -compute_pe_atom.cpp:/* ---------------------------------------------------------------------- -compute_pe_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_pe_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_pe_atom.cpp:------------------------------------------------------------------------- */ -compute_pe_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_pe_atom.cpp: if (narg < 3) error->all(FLERR,"Illegal compute pe/atom command"); -compute_pe_atom.cpp: else error->all(FLERR,"Illegal compute pe/atom command"); -compute_pe_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_pe_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_pe_atom.cpp: // grow local energy array if necessary -compute_pe_atom.cpp: // needs to be atom->nmax in length -compute_pe_atom.cpp: memory->create(energy,nmax,"pe/atom:energy"); -compute_pe_atom.cpp: // npair includes ghosts if either newton flag is set -compute_pe_atom.cpp: // b/c some bonds/dihedrals call pair::ev_tally with pairwise info -compute_pe_atom.cpp: // nbond includes ghosts if newton_bond is set -compute_pe_atom.cpp: // ntotal includes ghosts if either newton flag is set -compute_pe_atom.cpp: // KSpace includes ghosts if tip4pflag is set -compute_pe_atom.cpp: // clear local energy array -compute_pe_atom.cpp: // add in per-atom contributions from each force -compute_pe_atom.cpp: // add in per-atom contributions from relevant fixes -compute_pe_atom.cpp: // always only for owned atoms, not ghost -compute_pe_atom.cpp: // communicate ghost energy between neighbor procs -compute_pe_atom.cpp: // zero energy of atoms not in group -compute_pe_atom.cpp: // only do this after comm since ghost contributions must be included -compute_pe_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_pe_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_pe_atom.cpp:/* ---------------------------------------------------------------------- -compute_pe_atom.cpp:------------------------------------------------------------------------- */ -compute_pe.cpp:/* ---------------------------------------------------------------------- -compute_pe.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_pe.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_pe.cpp:------------------------------------------------------------------------- */ -compute_pe.cpp:/* ---------------------------------------------------------------------- */ -compute_pe.cpp:/* ---------------------------------------------------------------------- */ -compute_pe.cpp: scalar += force->pair->etail / volume; -compute_pressure.cpp:/* ---------------------------------------------------------------------- -compute_pressure.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_pressure.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_pressure.cpp:------------------------------------------------------------------------- */ -compute_pressure.cpp:/* ---------------------------------------------------------------------- */ -compute_pressure.cpp: // store temperature ID used by pressure computation -compute_pressure.cpp: // insure it is valid for temperature computation -compute_pressure.cpp: // process optional args -compute_pressure.cpp: // error check -compute_pressure.cpp:/* ---------------------------------------------------------------------- */ -compute_pressure.cpp:/* ---------------------------------------------------------------------- */ -compute_pressure.cpp: // set temperature compute, must be done in init() -compute_pressure.cpp: // fixes could have changed or compute_modify could have changed it -compute_pressure.cpp: // detect contributions to virial -compute_pressure.cpp: // vptr points to all virial[6] contributions -compute_pressure.cpp: // flag Kspace contribution separately, since not summed across procs -compute_pressure.cpp:/* ---------------------------------------------------------------------- -compute_pressure.cpp:------------------------------------------------------------------------- */ -compute_pressure.cpp: // invoke temperature if it hasn't been already -compute_pressure.cpp: inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); -compute_pressure.cpp: virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p; -compute_pressure.cpp: scalar = (virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p; -compute_pressure.cpp: inv_volume = 1.0 / (domain->xprd * domain->yprd); -compute_pressure.cpp: virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; -compute_pressure.cpp: scalar = (virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p; -compute_pressure.cpp:/* ---------------------------------------------------------------------- -compute_pressure.cpp:------------------------------------------------------------------------- */ -compute_pressure.cpp: error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for " -compute_pressure.cpp: // invoke temperature if it hasn't been already -compute_pressure.cpp: inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd); -compute_pressure.cpp: inv_volume = 1.0 / (domain->xprd * domain->yprd); -compute_pressure.cpp:/* ---------------------------------------------------------------------- */ -compute_pressure.cpp: // sum contributions to virial from forces and fixes -compute_pressure.cpp: // sum virial across procs -compute_pressure.cpp: // KSpace virial contribution is already summed across procs -compute_pressure.cpp: // LJ long-range tail correction, only if pair contributions are included -compute_pressure.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- -compute_property_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_property_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_property_atom.cpp:------------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp: if (narg < 4) error->all(FLERR,"Illegal compute property/atom command"); -compute_property_atom.cpp: // parse input values -compute_property_atom.cpp: // customize a new keyword by adding to if statement -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_ellipsoid) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_line) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: if (!avec_tri) error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom for " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom integer " -compute_property_atom.cpp: error->all(FLERR,"Compute property/atom floating point " -compute_property_atom.cpp: // check if atom style recognizes keyword -compute_property_atom.cpp: error->all(FLERR,"Invalid keyword in compute property/atom command"); -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp: // grow vector or array if necessary -compute_property_atom.cpp: memory->create(vector_atom,nmax,"property/atom:vector"); -compute_property_atom.cpp: memory->create(array_atom,nmax,nvalues,"property/atom:array"); -compute_property_atom.cpp: // fill vector or array with per-atom values -compute_property_atom.cpp:/* ---------------------------------------------------------------------- -compute_property_atom.cpp:------------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- -compute_property_atom.cpp: one method for every keyword compute property/atom can output -compute_property_atom.cpp:------------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp: double invxprd = 1.0/domain->xprd; -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp: double invyprd = 1.0/domain->yprd; -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp: double invzprd = 1.0/domain->zprd; -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- -compute_property_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_property_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_property_chunk.cpp:------------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_property_chunk.cpp: if (narg < 5) error->all(FLERR,"Illegal compute property/chunk command"); -compute_property_chunk.cpp: // ID of compute chunk/atom -compute_property_chunk.cpp: // parse values -compute_property_chunk.cpp: error->all(FLERR,"Compute chunk/atom stores no IDs for " -compute_property_chunk.cpp: "compute property/chunk"); -compute_property_chunk.cpp: error->all(FLERR,"Compute chunk/atom stores no coord1 for " -compute_property_chunk.cpp: "compute property/chunk"); -compute_property_chunk.cpp: error->all(FLERR,"Compute chunk/atom stores no coord2 for " -compute_property_chunk.cpp: "compute property/chunk"); -compute_property_chunk.cpp: error->all(FLERR,"Compute chunk/atom stores no coord3 for " -compute_property_chunk.cpp: "compute property/chunk"); -compute_property_chunk.cpp: "Invalid keyword in compute property/chunk command"); -compute_property_chunk.cpp: // initialization -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_property_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " -compute_property_chunk.cpp: "compute property/chunk"); -compute_property_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_property_chunk.cpp: error->all(FLERR,"Compute property/chunk does not use chunk/atom compute"); -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_property_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_property_chunk.cpp: // if need count, extract ichunk index vector from compute -compute_property_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_property_chunk.cpp: // fill vector -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_property_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_property_chunk.cpp: // if need count, extract ichunk index vector from compute -compute_property_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_property_chunk.cpp: // fill array -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- -compute_property_chunk.cpp: lock methods: called by fix ave/time -compute_property_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_property_chunk.cpp: by passing lock info along to compute chunk/atom -compute_property_chunk.cpp:------------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- -compute_property_chunk.cpp:------------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- -compute_property_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_property_chunk.cpp:------------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- -compute_property_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_property_chunk.cpp:------------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- -compute_property_chunk.cpp:------------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- -compute_property_chunk.cpp:------------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- -compute_property_chunk.cpp:------------------------------------------------------------------------- */ -compute_property_chunk.cpp: if (nvalues == 1) memory->create(vector,maxchunk,"property/chunk:vector"); -compute_property_chunk.cpp: else memory->create(array,maxchunk,nvalues,"property/chunk:array"); -compute_property_chunk.cpp: memory->create(count_one,maxchunk,"property/chunk:count_one"); -compute_property_chunk.cpp: memory->create(count_all,maxchunk,"property/chunk:count_all"); -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- -compute_property_chunk.cpp:------------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- -compute_property_chunk.cpp: one method for every keyword compute property/chunk can output -compute_property_chunk.cpp:------------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_property_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- -compute_property_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_property_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_property_local.cpp:------------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp: if (narg < 4) error->all(FLERR,"Illegal compute property/local command"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: "Compute property/local cannot use these inputs together"); -compute_property_local.cpp: // optional args -compute_property_local.cpp: error->all(FLERR,"Illegal compute property/local command"); -compute_property_local.cpp: else error->all(FLERR,"Illegal compute property/local command"); -compute_property_local.cpp: } else error->all(FLERR,"Illegal compute property/local command"); -compute_property_local.cpp: // error check -compute_property_local.cpp: error->all(FLERR,"Compute property/local does not (yet) work " -compute_property_local.cpp: "Compute property/local for property that isn't allocated"); -compute_property_local.cpp: "Compute property/local for property that isn't allocated"); -compute_property_local.cpp: "Compute property/local for property that isn't allocated"); -compute_property_local.cpp: "Compute property/local for property that isn't allocated"); -compute_property_local.cpp: error->all(FLERR,"Compute property/local requires atom attribute radius"); -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp: error->all(FLERR,"No pair style is defined for compute property/local"); -compute_property_local.cpp: error->all(FLERR,"Pair style does not support compute property/local"); -compute_property_local.cpp: // for NEIGH/PAIR need an occasional half neighbor list -compute_property_local.cpp: // do initial memory allocation so that memory_usage() is correct -compute_property_local.cpp: // cannot be done yet for NEIGH/PAIR, since neigh list does not exist -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp: // count local entries and generate list of indices -compute_property_local.cpp: // fill vector or array with local values -compute_property_local.cpp:/* ---------------------------------------------------------------------- -compute_property_local.cpp:------------------------------------------------------------------------- */ -compute_property_local.cpp: // invoke half neighbor list (will copy or build if necessary) -compute_property_local.cpp: // loop over neighbors of my atoms -compute_property_local.cpp: // skip if I or J are not in group -compute_property_local.cpp: // for newton = 0 and J = ghost atom, -compute_property_local.cpp: // need to insure I,J pair is only output by one proc -compute_property_local.cpp: // use same itag,jtag logic as in Neighbor::neigh_half_nsq() -compute_property_local.cpp: // itag = jtag is possible for long cutoffs that include images of self -compute_property_local.cpp:/* ---------------------------------------------------------------------- -compute_property_local.cpp:------------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- -compute_property_local.cpp:------------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- -compute_property_local.cpp:------------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- -compute_property_local.cpp:------------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp: // grow vector_local or array_local, also indices -compute_property_local.cpp: memory->create(vlocal,nmax,"property/local:vector_local"); -compute_property_local.cpp: memory->create(alocal,nmax,nvalues,"property/local:array_local"); -compute_property_local.cpp: memory->create(indices,nmax,2,"property/local:indices"); -compute_property_local.cpp:/* ---------------------------------------------------------------------- -compute_property_local.cpp:------------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- -compute_property_local.cpp: one method for every keyword compute property/local can output -compute_property_local.cpp:------------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_property_local.cpp:/* ---------------------------------------------------------------------- */ -compute_rdf.cpp:/* ---------------------------------------------------------------------- -compute_rdf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_rdf.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_rdf.cpp:------------------------------------------------------------------------- */ -compute_rdf.cpp:/* ---------------------------------------------------------------------- -compute_rdf.cpp:------------------------------------------------------------------------- */ -compute_rdf.cpp:/* ---------------------------------------------------------------------- */ -compute_rdf.cpp: // optional args -compute_rdf.cpp: // nargpair = # of pairwise args, starting at iarg = 4 -compute_rdf.cpp: // pairwise args -compute_rdf.cpp: else npairs = nargpair/2; -compute_rdf.cpp:/* ---------------------------------------------------------------------- */ -compute_rdf.cpp:/* ---------------------------------------------------------------------- */ -compute_rdf.cpp: double cutghost; // as computed by Neighbor and Comm -compute_rdf.cpp: delr = cutoff_user / nbin; -compute_rdf.cpp: } else delr = force->pair->cutforce / nbin; -compute_rdf.cpp: delrinv = 1.0/delr; -compute_rdf.cpp: // set 1st column of output array to bin coords -compute_rdf.cpp: // count atoms of each type that are also in group -compute_rdf.cpp: // icount = # of I atoms participating in I,J pairs for each histogram -compute_rdf.cpp: // jcount = # of J atoms participating in I,J pairs for each histogram -compute_rdf.cpp: // duplicates = # of atoms in both groups I and J for each histogram -compute_rdf.cpp: // need an occasional half neighbor list -compute_rdf.cpp: // if user specified, request a cutoff = cutoff_user + skin -compute_rdf.cpp: // skin is included b/c Neighbor uses this value similar -compute_rdf.cpp: // to its cutneighmax = force cutoff + skin -compute_rdf.cpp: // also, this NeighList may be used by this compute for multiple steps -compute_rdf.cpp: // (until next reneighbor), so it needs to contain atoms further -compute_rdf.cpp: // than cutoff_user apart, just like a normal neighbor list does -compute_rdf.cpp:/* ---------------------------------------------------------------------- */ -compute_rdf.cpp:/* ---------------------------------------------------------------------- */ -compute_rdf.cpp: // invoke half neighbor list (will copy or build if necessary) -compute_rdf.cpp: // zero the histogram counts -compute_rdf.cpp: // tally the RDF -compute_rdf.cpp: // both atom i and j must be in fix group -compute_rdf.cpp: // itype,jtype must have been specified by user -compute_rdf.cpp: // consider I,J as one interaction even if neighbor pair is stored on 2 procs -compute_rdf.cpp: // tally I,J pair each time I is central atom, and each time J is central -compute_rdf.cpp: // if both weighting factors are 0, skip this pair -compute_rdf.cpp: // could be 0 and still be in neigh list for long-range Coulombics -compute_rdf.cpp: // want consistency with non-charged pairs which wouldn't be in list -compute_rdf.cpp: // sum histograms across procs -compute_rdf.cpp: // convert counts to g(r) and coord(r) and copy into output array -compute_rdf.cpp: // vfrac = fraction of volume in shell m -compute_rdf.cpp: // npairs = number of pairs, corrected for duplicates -compute_rdf.cpp: // duplicates = pairs in which both atoms are the same -compute_rdf.cpp: constant = 4.0*MY_PI / (3.0*domain->xprd*domain->yprd*domain->zprd); -compute_rdf.cpp: - static_cast(duplicates[m])/icount[m] : 0.0; -compute_rdf.cpp: gr = histall[m][ibin] / (vfrac * normfac * icount[m]); -compute_rdf.cpp: constant = MY_PI / (domain->xprd*domain->yprd); -compute_rdf.cpp: - static_cast(duplicates[m])/icount[m] : 0.0; -compute_rdf.cpp: gr = histall[m][ibin] / (vfrac * normfac * icount[m]); -compute_reduce.cpp:/* ---------------------------------------------------------------------- -compute_reduce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_reduce.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_reduce.cpp:------------------------------------------------------------------------- */ -compute_reduce.cpp:enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ReduceRegion -compute_reduce.cpp:/* ---------------------------------------------------------------------- */ -compute_reduce.cpp: } else if (strcmp(style,"reduce/region") == 0) { -compute_reduce.cpp: if (narg < 6) error->all(FLERR,"Illegal compute reduce/region command"); -compute_reduce.cpp: error->all(FLERR,"Region ID for compute reduce/region does not exist"); -compute_reduce.cpp: // expand args if any have wildcard character "*" -compute_reduce.cpp: // parse values until one isn't recognized -compute_reduce.cpp: // optional args -compute_reduce.cpp: // delete replace if not set -compute_reduce.cpp: // if wildcard expansion occurred, free earg memory from expand_args() -compute_reduce.cpp: // setup and error check -compute_reduce.cpp: // this compute produces either a scalar or vector -compute_reduce.cpp:/* ---------------------------------------------------------------------- */ -compute_reduce.cpp:/* ---------------------------------------------------------------------- */ -compute_reduce.cpp: // set indices of all computes,fixes,variables -compute_reduce.cpp: // set index and check validity of region -compute_reduce.cpp: error->all(FLERR,"Region ID for compute reduce/region does not exist"); -compute_reduce.cpp:/* ---------------------------------------------------------------------- */ -compute_reduce.cpp: if (n) scalar /= n; -compute_reduce.cpp:/* ---------------------------------------------------------------------- */ -compute_reduce.cpp: if (n) vector[m] /= n; -compute_reduce.cpp:/* ---------------------------------------------------------------------- -compute_reduce.cpp: sum/min/max/ave all values in vector -compute_reduce.cpp:------------------------------------------------------------------------- */ -compute_reduce.cpp: // invoke the appropriate attribute,compute,fix,variable -compute_reduce.cpp: // for flag = -1, compute scalar quantity by scanning over atom properties -compute_reduce.cpp: // only include atoms in group for atom properties and per-atom quantities -compute_reduce.cpp: // invoke compute if not previously invoked -compute_reduce.cpp: // access fix fields, check if fix frequency is a match -compute_reduce.cpp: // evaluate atom-style variable -compute_reduce.cpp:/* ---------------------------------------------------------------------- */ -compute_reduce.cpp:/* ---------------------------------------------------------------------- -compute_reduce.cpp: for MIN/MAX, also update index with winner -compute_reduce.cpp:------------------------------------------------------------------------- */ -compute_reduce.cpp:/* ---------------------------------------------------------------------- -compute_reduce.cpp:------------------------------------------------------------------------- */ -compute_reduce_region.cpp:/* ---------------------------------------------------------------------- -compute_reduce_region.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_reduce_region.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_reduce_region.cpp:------------------------------------------------------------------------- */ -compute_reduce_region.cpp:enum{SUM,SUMSQ,MINN,MAXX,AVE,AVESQ}; // also in ComputeReduce -compute_reduce_region.cpp:/* ---------------------------------------------------------------------- */ -compute_reduce_region.cpp:/* ---------------------------------------------------------------------- -compute_reduce_region.cpp: sum/min/max/ave all values in vector -compute_reduce_region.cpp:------------------------------------------------------------------------- */ -compute_reduce_region.cpp: // invoke the appropriate attribute,compute,fix,variable -compute_reduce_region.cpp: // compute scalar quantity by summing over atom scalars -compute_reduce_region.cpp: // only include atoms in group -compute_reduce_region.cpp: // invoke compute if not previously invoked -compute_reduce_region.cpp: // check if fix frequency is a match -compute_reduce_region.cpp: // evaluate atom-style variable -compute_reduce_region.cpp: memory->create(varatom,maxatom,"reduce/region:varatom"); -compute_reduce_region.cpp:/* ---------------------------------------------------------------------- */ -compute_slice.cpp:/* ---------------------------------------------------------------------- -compute_slice.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_slice.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_slice.cpp:------------------------------------------------------------------------- */ -compute_slice.cpp:/* ---------------------------------------------------------------------- */ -compute_slice.cpp: // parse remaining values until one isn't recognized -compute_slice.cpp: // setup and error check -compute_slice.cpp: // this compute produces either a vector or array -compute_slice.cpp: // for vector, set intensive/extensive to mirror input values -compute_slice.cpp: // for array, set intensive if all input values are intensive, else extensive -compute_slice.cpp: size_vector = (nstop-nstart) / nskip; -compute_slice.cpp: size_array_rows = (nstop-nstart) / nskip; -compute_slice.cpp: // variable is always intensive, does not change extarray -compute_slice.cpp:/* ---------------------------------------------------------------------- */ -compute_slice.cpp:/* ---------------------------------------------------------------------- */ -compute_slice.cpp: // set indices and check validity of all computes,fixes -compute_slice.cpp:/* ---------------------------------------------------------------------- */ -compute_slice.cpp:/* ---------------------------------------------------------------------- */ -compute_slice.cpp:/* ---------------------------------------------------------------------- -compute_slice.cpp:------------------------------------------------------------------------- */ -compute_slice.cpp: // invoke the appropriate compute if needed -compute_slice.cpp: // access fix fields, check if fix frequency is a match -compute_slice.cpp: // invoke vector-style variable -compute_spin.cpp:/* ---------------------------------------------------------------------- -compute_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_spin.cpp:------------------------------------------------------------------------- */ -compute_spin.cpp:/* ---------------------------------------------------------------------- */ -compute_spin.cpp: if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); -compute_spin.cpp:/* ---------------------------------------------------------------------- */ -compute_spin.cpp:/* ---------------------------------------------------------------------- */ -compute_spin.cpp: hbar = force->hplanck/MY_2PI; -compute_spin.cpp:/* ---------------------------------------------------------------------- */ -compute_spin.cpp: // compute total magnetization and magnetic energy -compute_spin.cpp: // compute spin temperature; See Nurdin et al., Phys. Rev. E 61, 2000 -compute_spin.cpp: else error->all(FLERR,"Compute spin/compute declared magnetic quantities (sp and mumag flags)"); -compute_spin.cpp: double scale = 1.0/countsptot; -compute_spin.cpp: spintemperature = hbar*tempnumtot/2.0/kb/tempdenomtot; -compute_spin.cpp:/* ---------------------------------------------------------------------- -compute_spin.cpp:------------------------------------------------------------------------- */ -compute_spin.cpp: memory->create(mag,4,"compute/spin:mag"); -compute_spin.cpp: memory->create(magtot,5,"compute/spin:mag"); -compute_spin.cpp: memory->create(vector,7,"compute/spin:vector"); -compute_stress_atom.cpp:/* ---------------------------------------------------------------------- -compute_stress_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_stress_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_stress_atom.cpp:------------------------------------------------------------------------- */ -compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_stress_atom.cpp: if (narg < 4) error->all(FLERR,"Illegal compute stress/atom command"); -compute_stress_atom.cpp: // store temperature ID used by stress computation -compute_stress_atom.cpp: // insure it is valid for temperature computation -compute_stress_atom.cpp: error->all(FLERR,"Could not find compute stress/atom temperature ID"); -compute_stress_atom.cpp: "Compute stress/atom temperature ID does not " -compute_stress_atom.cpp: // process optional args -compute_stress_atom.cpp: } else error->all(FLERR,"Illegal compute stress/atom command"); -compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_stress_atom.cpp: // set temperature compute, must be done in init() -compute_stress_atom.cpp: // fixes could have changed or compute_modify could have changed it -compute_stress_atom.cpp: error->all(FLERR,"Could not find compute stress/atom temperature ID"); -compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_stress_atom.cpp: // grow local stress array if necessary -compute_stress_atom.cpp: // needs to be atom->nmax in length -compute_stress_atom.cpp: memory->create(stress,nmax,6,"stress/atom:stress"); -compute_stress_atom.cpp: // npair includes ghosts if either newton flag is set -compute_stress_atom.cpp: // b/c some bonds/dihedrals call pair::ev_tally with pairwise info -compute_stress_atom.cpp: // nbond includes ghosts if newton_bond is set -compute_stress_atom.cpp: // ntotal includes ghosts if either newton flag is set -compute_stress_atom.cpp: // KSpace includes ghosts if tip4pflag is set -compute_stress_atom.cpp: // clear local stress array -compute_stress_atom.cpp: // add in per-atom contributions from each force -compute_stress_atom.cpp: // add in per-atom contributions from relevant fixes -compute_stress_atom.cpp: // skip if vatom = NULL -compute_stress_atom.cpp: // possible during setup phase if fix has not initialized its vatom yet -compute_stress_atom.cpp: // e.g. fix ave/spatial defined before fix shake, -compute_stress_atom.cpp: // and fix ave/spatial uses a per-atom stress from this compute as input -compute_stress_atom.cpp: // communicate ghost virials between neighbor procs -compute_stress_atom.cpp: // zero virial of atoms not in group -compute_stress_atom.cpp: // only do this after comm since ghost contributions must be included -compute_stress_atom.cpp: // include kinetic energy term for each atom in group -compute_stress_atom.cpp: // apply temperature bias is applicable -compute_stress_atom.cpp: // mvv2e converts mv^2 to energy -compute_stress_atom.cpp: // invoke temperature if it hasn't been already -compute_stress_atom.cpp: // this insures bias factor is pre-computed -compute_stress_atom.cpp: // convert to stress*volume units = -pressure*volume -compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_stress_atom.cpp:/* ---------------------------------------------------------------------- */ -compute_stress_atom.cpp:/* ---------------------------------------------------------------------- -compute_stress_atom.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_temp_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_chunk.cpp: if (narg < 4) error->all(FLERR,"Illegal compute temp/chunk command"); -compute_temp_chunk.cpp: // ID of compute chunk/atom -compute_temp_chunk.cpp: // optional per-chunk values -compute_temp_chunk.cpp: // optional args -compute_temp_chunk.cpp: error->all(FLERR,"Illegal compute temp/chunk command"); -compute_temp_chunk.cpp: else error->all(FLERR,"Illegal compute temp/chunk command"); -compute_temp_chunk.cpp: error->all(FLERR,"Illegal compute temp/chunk command"); -compute_temp_chunk.cpp: error->all(FLERR,"Illegal compute temp/chunk command"); -compute_temp_chunk.cpp: error->all(FLERR,"Illegal compute temp/chunk command"); -compute_temp_chunk.cpp: } else error->all(FLERR,"Illegal compute temp/chunk command"); -compute_temp_chunk.cpp: // error check on bias compute -compute_temp_chunk.cpp: // this compute only calculates a bias, if comflag is set -compute_temp_chunk.cpp: // won't be two biases since comflag and biasflag cannot both be set -compute_temp_chunk.cpp: error->all(FLERR,"Cannot use both com and bias with compute temp/chunk"); -compute_temp_chunk.cpp: // vector data -compute_temp_chunk.cpp: // chunk-based data -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " -compute_temp_chunk.cpp: "compute temp/chunk"); -compute_temp_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_temp_chunk.cpp: error->all(FLERR,"Compute temp/chunk does not use chunk/atom compute"); -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_chunk.cpp: // calculate chunk assignments, -compute_temp_chunk.cpp: // since only atoms in chunks contribute to global temperature -compute_temp_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_temp_chunk.cpp: // extract ichunk index vector from compute -compute_temp_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_temp_chunk.cpp: // remove velocity bias -compute_temp_chunk.cpp: // calculate COM velocity for each chunk -compute_temp_chunk.cpp: // won't be invoked with bias also removed = 2 biases -compute_temp_chunk.cpp: // calculate global temperature, optionally removing COM velocity -compute_temp_chunk.cpp: // restore velocity bias -compute_temp_chunk.cpp: // final temperature -compute_temp_chunk.cpp: if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_chunk.cpp: // calculate chunk assignments, -compute_temp_chunk.cpp: // since only atoms in chunks contribute to global temperature -compute_temp_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_temp_chunk.cpp: // extract ichunk index vector from compute -compute_temp_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_temp_chunk.cpp: // remove velocity bias -compute_temp_chunk.cpp: // calculate COM velocity for each chunk -compute_temp_chunk.cpp: // won't be invoked with bias also removed = 2 biases -compute_temp_chunk.cpp: // calculate KE tensor, optionally removing COM velocity -compute_temp_chunk.cpp: // restore velocity bias -compute_temp_chunk.cpp: // final KE -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_temp_chunk.cpp: // extract ichunk index vector from compute -compute_temp_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_temp_chunk.cpp: // remove velocity bias -compute_temp_chunk.cpp: // calculate COM velocity for each chunk whether comflag set or not -compute_temp_chunk.cpp: // needed by some values even if comflag not set -compute_temp_chunk.cpp: // important to do this after velocity bias is removed -compute_temp_chunk.cpp: // otherwise per-chunk values that use both v and vcm will be inconsistent -compute_temp_chunk.cpp: // compute each value -compute_temp_chunk.cpp: // restore velocity bias -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp: // avoid re-computing VCM more than once per step -compute_temp_chunk.cpp: vcmall[i][0] /= masstotal[i]; -compute_temp_chunk.cpp: vcmall[i][1] /= masstotal[i]; -compute_temp_chunk.cpp: vcmall[i][2] /= masstotal[i]; -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp: // zero local per-chunk values -compute_temp_chunk.cpp: // per-chunk temperature, option for removing COM velocity -compute_temp_chunk.cpp: // sum across procs -compute_temp_chunk.cpp: // normalize temperatures by per-chunk DOF -compute_temp_chunk.cpp: if (dof > 0.0) tfactor = mvv2e / (dof * boltz); -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp: // zero local per-chunk values -compute_temp_chunk.cpp: // per-chunk COM KE -compute_temp_chunk.cpp: // sum across procs -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp: // zero local per-chunk values -compute_temp_chunk.cpp: // per-chunk internal KE -compute_temp_chunk.cpp: // sum across procs -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp: lock methods: called by fix ave/time -compute_temp_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_temp_chunk.cpp: by passing lock info along to compute chunk/atom -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_chunk.cpp: memory->create(sum,maxchunk,"temp/chunk:sum"); -compute_temp_chunk.cpp: memory->create(sumall,maxchunk,"temp/chunk:sumall"); -compute_temp_chunk.cpp: memory->create(count,maxchunk,"temp/chunk:count"); -compute_temp_chunk.cpp: memory->create(countall,maxchunk,"temp/chunk:countall"); -compute_temp_chunk.cpp: memory->create(array,maxchunk,nvalues,"temp/chunk:array"); -compute_temp_chunk.cpp: memory->create(massproc,maxchunk,"vcm/chunk:massproc"); -compute_temp_chunk.cpp: memory->create(masstotal,maxchunk,"vcm/chunk:masstotal"); -compute_temp_chunk.cpp: memory->create(vcm,maxchunk,3,"vcm/chunk:vcm"); -compute_temp_chunk.cpp: memory->create(vcmall,maxchunk,3,"vcm/chunk:vcmall"); -compute_temp_chunk.cpp:/* ---------------------------------------------------------------------- -compute_temp_chunk.cpp:------------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- -compute_temp_com.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_temp_com.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_temp_com.cpp:------------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_com.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); -compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- -compute_temp_com.cpp:------------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- -compute_temp_com.cpp:------------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- -compute_temp_com.cpp:------------------------------------------------------------------------- */ -compute_temp_com.cpp:/* ---------------------------------------------------------------------- -compute_temp_com.cpp:------------------------------------------------------------------------- */ -compute_temp.cpp:/* ---------------------------------------------------------------------- -compute_temp.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_temp.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_temp.cpp:------------------------------------------------------------------------- */ -compute_temp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp.cpp: if (dof > 0.0) tfactor = force->mvv2e / (dof * force->boltz); -compute_temp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- -compute_temp_deform.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_temp_deform.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_temp_deform.cpp:------------------------------------------------------------------------- */ -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- -compute_temp_deform.cpp:------------------------------------------------------------------------- */ -compute_temp_deform.cpp:enum{NO_REMAP,X_REMAP,V_REMAP}; // same as fix_deform.cpp -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_deform.cpp: if (narg != 3) error->all(FLERR,"Illegal compute temp/deform command"); -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_deform.cpp: // check fix deform remap settings -compute_temp_deform.cpp: error->warning(FLERR,"Using compute temp/deform with inconsistent " -compute_temp_deform.cpp: "Using compute temp/deform with no fix deform defined"); -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_deform.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_deform.cpp: // lamda = 0-1 triclinic lamda coords -compute_temp_deform.cpp: // vstream = streaming velocity = Hrate*lamda + Hratelo -compute_temp_deform.cpp: // vthermal = thermal velocity = v - vstream -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- -compute_temp_deform.cpp:------------------------------------------------------------------------- */ -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- -compute_temp_deform.cpp:------------------------------------------------------------------------- */ -compute_temp_deform.cpp: memory->create(vbiasall,maxbias,3,"temp/deform:vbiasall"); -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- -compute_temp_deform.cpp:------------------------------------------------------------------------- */ -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- -compute_temp_deform.cpp:------------------------------------------------------------------------- */ -compute_temp_deform.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- -compute_temp_partial.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_temp_partial.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_temp_partial.cpp:------------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_partial.cpp: if (narg != 6) error->all(FLERR,"Illegal compute temp/partial command"); -compute_temp_partial.cpp: error->all(FLERR,"Illegal compute temp/partial command"); -compute_temp_partial.cpp: error->all(FLERR,"Compute temp/partial cannot use vz for 2d systemx"); -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- -compute_temp_partial.cpp: DOF = nper/dim (dim*N - S), where dim = dimensionality = 2 or 3 -compute_temp_partial.cpp:------------------------------------------------------------------------- */ -compute_temp_partial.cpp: // distribute extra dofs evenly across active dimensions -compute_temp_partial.cpp: dof -= (1.0*nper/domain->dimension)*(fix_dof + extra_dof); -compute_temp_partial.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- -compute_temp_partial.cpp:------------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- -compute_temp_partial.cpp:------------------------------------------------------------------------- */ -compute_temp_partial.cpp: memory->create(vbiasall,maxbias,3,"temp/partial:vbiasall"); -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- -compute_temp_partial.cpp:------------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- -compute_temp_partial.cpp:------------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- -compute_temp_partial.cpp:------------------------------------------------------------------------- */ -compute_temp_partial.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- -compute_temp_profile.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_temp_profile.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_temp_profile.cpp:------------------------------------------------------------------------- */ -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_profile.cpp: if (narg < 7) error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: error->all(FLERR,"Compute temp/profile cannot use vz for 2d systemx"); -compute_temp_profile.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems"); -compute_temp_profile.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems"); -compute_temp_profile.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems"); -compute_temp_profile.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: error->all(FLERR,"Compute temp/profile cannot bin z for 2d systems"); -compute_temp_profile.cpp: } else error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: // optional keywords -compute_temp_profile.cpp: error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: else error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: } else error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: // setup -compute_temp_profile.cpp: if (nbins <= 0) error->all(FLERR,"Illegal compute temp/profile command"); -compute_temp_profile.cpp: memory->create(vbin,nbins,ncount,"temp/profile:vbin"); -compute_temp_profile.cpp: memory->create(binave,nbins,ncount,"temp/profile:binave"); -compute_temp_profile.cpp: memory->create(tbin,nbins,"temp/profile:tbin"); -compute_temp_profile.cpp: memory->create(tbinall,nbins,"temp/profile:tbinall"); -compute_temp_profile.cpp: memory->create(array,nbins,2,"temp/profile:array"); -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_profile.cpp: // ptrs to domain data -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_profile.cpp: // subtract additional d*Nbins DOF, as in Evans and Morriss paper -compute_temp_profile.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_profile.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- -compute_temp_profile.cpp:------------------------------------------------------------------------- */ -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- -compute_temp_profile.cpp:------------------------------------------------------------------------- */ -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- -compute_temp_profile.cpp:------------------------------------------------------------------------- */ -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- -compute_temp_profile.cpp:------------------------------------------------------------------------- */ -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- -compute_temp_profile.cpp:------------------------------------------------------------------------- */ -compute_temp_profile.cpp: // clear bins, including particle mass and count -compute_temp_profile.cpp: // sum each particle's mass-weighted velocity, mass, count to appropriate bin -compute_temp_profile.cpp: // sum bins across processors -compute_temp_profile.cpp: // compute ave COM velocity in each bin, checking for no particles -compute_temp_profile.cpp: binave[i][j] /= binave[i][nc2]; -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- -compute_temp_profile.cpp:------------------------------------------------------------------------- */ -compute_temp_profile.cpp: invdelta[0] = nbinx / prd[0]; -compute_temp_profile.cpp: invdelta[1] = nbiny / prd[1]; -compute_temp_profile.cpp: invdelta[2] = nbinz / prd[2]; -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- -compute_temp_profile.cpp:------------------------------------------------------------------------- */ -compute_temp_profile.cpp: // reallocate bin array if necessary -compute_temp_profile.cpp: memory->create(bin,maxatom,"temp/profile:bin"); -compute_temp_profile.cpp: // assign each atom to a bin, accounting for PBC -compute_temp_profile.cpp: // if triclinic, do this in lamda space -compute_temp_profile.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- -compute_temp_ramp.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_temp_ramp.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_temp_ramp.cpp:------------------------------------------------------------------------- */ -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_ramp.cpp: // parse optional args -compute_temp_ramp.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal compute temp/ramp command"); -compute_temp_ramp.cpp: else error->all(FLERR,"Illegal compute temp/ramp command"); -compute_temp_ramp.cpp: } else error->all(FLERR,"Illegal compute temp/ramp command"); -compute_temp_ramp.cpp: // setup scaling -compute_temp_ramp.cpp: // read standard args and apply scaling -compute_temp_ramp.cpp: else error->all(FLERR,"Illegal compute temp/ramp command"); -compute_temp_ramp.cpp: else error->all(FLERR,"Illegal compute temp/ramp command"); -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_ramp.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_ramp.cpp: fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_ramp.cpp: fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- -compute_temp_ramp.cpp:------------------------------------------------------------------------- */ -compute_temp_ramp.cpp: double fraction = (atom->x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- -compute_temp_ramp.cpp:------------------------------------------------------------------------- */ -compute_temp_ramp.cpp: memory->create(vbiasall,maxbias,3,"temp/ramp:vbiasall"); -compute_temp_ramp.cpp: fraction = (atom->x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- -compute_temp_ramp.cpp:------------------------------------------------------------------------- */ -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- -compute_temp_ramp.cpp:------------------------------------------------------------------------- */ -compute_temp_ramp.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_region.cpp:/* ---------------------------------------------------------------------- -compute_temp_region.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_temp_region.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_temp_region.cpp:------------------------------------------------------------------------- */ -compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_region.cpp: if (narg != 4) error->all(FLERR,"Illegal compute temp/region command"); -compute_temp_region.cpp: error->all(FLERR,"Region ID for compute temp/region does not exist"); -compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_region.cpp: // set index and check validity of region -compute_temp_region.cpp: error->all(FLERR,"Region ID for compute temp/region does not exist"); -compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_region.cpp: if (dof > 0) scalar = force->mvv2e * tarray_all[1] / (dof * force->boltz); -compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_region.cpp:/* ---------------------------------------------------------------------- -compute_temp_region.cpp:------------------------------------------------------------------------- */ -compute_temp_region.cpp:/* ---------------------------------------------------------------------- -compute_temp_region.cpp:------------------------------------------------------------------------- */ -compute_temp_region.cpp: memory->create(vbiasall,maxbias,3,"temp/region:vbiasall"); -compute_temp_region.cpp:/* ---------------------------------------------------------------------- -compute_temp_region.cpp:------------------------------------------------------------------------- */ -compute_temp_region.cpp:/* ---------------------------------------------------------------------- -compute_temp_region.cpp:------------------------------------------------------------------------- */ -compute_temp_region.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- -compute_temp_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_temp_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_temp_sphere.cpp:------------------------------------------------------------------------- */ -compute_temp_sphere.cpp:#define INERTIA 0.4 // moment of inertia prefactor for sphere -compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_sphere.cpp: if (narg < 3) error->all(FLERR,"Illegal compute temp/sphere command"); -compute_temp_sphere.cpp: error->all(FLERR,"Illegal compute temp/sphere command"); -compute_temp_sphere.cpp: error->all(FLERR,"Illegal compute temp/sphere command"); -compute_temp_sphere.cpp: else error->all(FLERR,"Illegal compute temp/sphere command"); -compute_temp_sphere.cpp: } else error->all(FLERR,"Illegal compute temp/sphere command"); -compute_temp_sphere.cpp: // when computing only the rotational temperature, -compute_temp_sphere.cpp: // do not remove DOFs for translation as set by default -compute_temp_sphere.cpp: // error checks -compute_temp_sphere.cpp: error->all(FLERR,"Compute temp/sphere requires atom style sphere"); -compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_sphere.cpp: if (strcmp(tbias->style,"temp/region") == 0) tempbias = 2; -compute_temp_sphere.cpp: // init and setup bias compute because -compute_temp_sphere.cpp: // this compute's setup()->dof_compute() may be called first -compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_sphere.cpp: // 6 or 3 dof for extended/point particles for 3d -compute_temp_sphere.cpp: // 3 or 2 dof for extended/point particles for 2d -compute_temp_sphere.cpp: // which dof are included also depends on mode -compute_temp_sphere.cpp: // assume full rotation of extended particles -compute_temp_sphere.cpp: // user should correct this via compute_modify if needed -compute_temp_sphere.cpp: // additional adjustments to dof -compute_temp_sphere.cpp: if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); -compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_sphere.cpp: // point particles will not contribute rotation due to radius = 0 -compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- */ -compute_temp_sphere.cpp: // point particles will not contribute rotation due to radius = 0 -compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- -compute_temp_sphere.cpp:------------------------------------------------------------------------- */ -compute_temp_sphere.cpp:/* ---------------------------------------------------------------------- -compute_temp_sphere.cpp:------------------------------------------------------------------------- */ -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- -compute_torque_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_torque_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_torque_chunk.cpp:------------------------------------------------------------------------- */ -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_torque_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute torque/chunk command"); -compute_torque_chunk.cpp: // ID of compute chunk/atom -compute_torque_chunk.cpp: // chunk-based data -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_torque_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for " -compute_torque_chunk.cpp: "compute torque/chunk"); -compute_torque_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_torque_chunk.cpp: error->all(FLERR,"Compute torque/chunk does not use chunk/atom compute"); -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_torque_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_torque_chunk.cpp: // extract ichunk index vector from compute -compute_torque_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_torque_chunk.cpp: // zero local per-chunk values -compute_torque_chunk.cpp: // compute COM for each chunk -compute_torque_chunk.cpp: comall[i][0] /= masstotal[i]; -compute_torque_chunk.cpp: comall[i][1] /= masstotal[i]; -compute_torque_chunk.cpp: comall[i][2] /= masstotal[i]; -compute_torque_chunk.cpp: // compute torque on each chunk -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- -compute_torque_chunk.cpp: lock methods: called by fix ave/time -compute_torque_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_torque_chunk.cpp: by passing lock info along to compute chunk/atom -compute_torque_chunk.cpp:------------------------------------------------------------------------- */ -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- -compute_torque_chunk.cpp:------------------------------------------------------------------------- */ -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- -compute_torque_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_torque_chunk.cpp:------------------------------------------------------------------------- */ -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- -compute_torque_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_torque_chunk.cpp:------------------------------------------------------------------------- */ -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- -compute_torque_chunk.cpp:------------------------------------------------------------------------- */ -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- -compute_torque_chunk.cpp:------------------------------------------------------------------------- */ -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- -compute_torque_chunk.cpp:------------------------------------------------------------------------- */ -compute_torque_chunk.cpp: memory->create(massproc,maxchunk,"torque/chunk:massproc"); -compute_torque_chunk.cpp: memory->create(masstotal,maxchunk,"torque/chunk:masstotal"); -compute_torque_chunk.cpp: memory->create(com,maxchunk,3,"torque/chunk:com"); -compute_torque_chunk.cpp: memory->create(comall,maxchunk,3,"torque/chunk:comall"); -compute_torque_chunk.cpp: memory->create(torque,maxchunk,3,"torque/chunk:torque"); -compute_torque_chunk.cpp: memory->create(torqueall,maxchunk,3,"torque/chunk:torqueall"); -compute_torque_chunk.cpp:/* ---------------------------------------------------------------------- -compute_torque_chunk.cpp:------------------------------------------------------------------------- */ -compute_vacf.cpp:/* ---------------------------------------------------------------------- -compute_vacf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_vacf.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_vacf.cpp:------------------------------------------------------------------------- */ -compute_vacf.cpp:/* ---------------------------------------------------------------------- */ -compute_vacf.cpp: // create a new fix STORE style -compute_vacf.cpp: // id = compute-ID + COMPUTE_STORE, fix group = compute group -compute_vacf.cpp: // store current velocities in fix store array -compute_vacf.cpp: // skip if reset from restart file -compute_vacf.cpp: // displacement vector -compute_vacf.cpp:/* ---------------------------------------------------------------------- */ -compute_vacf.cpp: // check nfix in case all fixes have already been deleted -compute_vacf.cpp:/* ---------------------------------------------------------------------- */ -compute_vacf.cpp: // set fix which stores original atom velocities -compute_vacf.cpp: // nvacf = # of atoms in group -compute_vacf.cpp:/* ---------------------------------------------------------------------- */ -compute_vacf.cpp: vector[0] /= nvacf; -compute_vacf.cpp: vector[1] /= nvacf; -compute_vacf.cpp: vector[2] /= nvacf; -compute_vacf.cpp: vector[3] /= nvacf; -compute_vacf.cpp:/* ---------------------------------------------------------------------- -compute_vacf.cpp:------------------------------------------------------------------------- */ -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- -compute_vcm_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -compute_vcm_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_vcm_chunk.cpp: if (narg != 4) error->all(FLERR,"Illegal compute vcm/chunk command"); -compute_vcm_chunk.cpp: // ID of compute chunk/atom -compute_vcm_chunk.cpp: // chunk-based data -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_vcm_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for compute vcm/chunk"); -compute_vcm_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -compute_vcm_chunk.cpp: error->all(FLERR,"Compute vcm/chunk does not use chunk/atom compute"); -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_vcm_chunk.cpp: // one-time calculation of per-chunk mass -compute_vcm_chunk.cpp: // done in setup, so that ComputeChunkAtom::setup() is already called -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- */ -compute_vcm_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -compute_vcm_chunk.cpp: // extract ichunk index vector from compute -compute_vcm_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -compute_vcm_chunk.cpp: // zero local per-chunk values -compute_vcm_chunk.cpp: // compute VCM for each chunk -compute_vcm_chunk.cpp: vcmall[i][0] /= masstotal[i]; -compute_vcm_chunk.cpp: vcmall[i][1] /= masstotal[i]; -compute_vcm_chunk.cpp: vcmall[i][2] /= masstotal[i]; -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- -compute_vcm_chunk.cpp: lock methods: called by fix ave/time -compute_vcm_chunk.cpp: these methods insure vector/array size is locked for Nfreq epoch -compute_vcm_chunk.cpp: by passing lock info along to compute chunk/atom -compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- -compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- -compute_vcm_chunk.cpp: decrement lock counter in compute chunk/atom, it if still exists -compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- -compute_vcm_chunk.cpp: calculate and return # of chunks = length of vector/array -compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- -compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- -compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- -compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ -compute_vcm_chunk.cpp: memory->create(massproc,maxchunk,"vcm/chunk:massproc"); -compute_vcm_chunk.cpp: memory->create(masstotal,maxchunk,"vcm/chunk:masstotal"); -compute_vcm_chunk.cpp: memory->create(vcm,maxchunk,3,"vcm/chunk:vcm"); -compute_vcm_chunk.cpp: memory->create(vcmall,maxchunk,3,"vcm/chunk:vcmall"); -compute_vcm_chunk.cpp:/* ---------------------------------------------------------------------- -compute_vcm_chunk.cpp:------------------------------------------------------------------------- */ -create_atoms.cpp:/* ---------------------------------------------------------------------- -create_atoms.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -create_atoms.cpp: http://lammps.sandia.gov, Sandia National Laboratories -create_atoms.cpp:------------------------------------------------------------------------- */ -create_atoms.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files -create_atoms.cpp:/* ---------------------------------------------------------------------- */ -create_atoms.cpp:/* ---------------------------------------------------------------------- */ -create_atoms.cpp: // parse arguments -create_atoms.cpp: // process optional keywords -create_atoms.cpp: // error checks -create_atoms.cpp: // error check and further setup for mode = MOLECULE -create_atoms.cpp: // create_atoms uses geoemetric center of molecule for insertion -create_atoms.cpp: // molecule random number generator, different for each proc -create_atoms.cpp: // error check and further setup for variable test -create_atoms.cpp: // demand non-none lattice be defined for BOX and REGION -create_atoms.cpp: // else setup scaling for SINGLE and RANDOM -create_atoms.cpp: // could use domain->lattice->lattice2box() to do conversion of -create_atoms.cpp: // lattice to box, but not consistent with other uses of units=lattice -create_atoms.cpp: // triclinic remapping occurs in add_single() -create_atoms.cpp: // set bounds for my proc in sublo[3] & subhi[3] -create_atoms.cpp: // if periodic and style = BOX or REGION, i.e. using lattice: -create_atoms.cpp: // should create exactly 1 atom when 2 images are both "on" the boundary -create_atoms.cpp: // either image may be slightly inside/outside true box due to round-off -create_atoms.cpp: // if I am lo proc, decrement lower bound by EPSILON -create_atoms.cpp: // this will insure lo image is created -create_atoms.cpp: // if I am hi proc, decrement upper bound by 2.0*EPSILON -create_atoms.cpp: // this will insure hi image is not created -create_atoms.cpp: // thus insertion box is EPSILON smaller than true box -create_atoms.cpp: // and is shifted away from true boundary -create_atoms.cpp: // which is where atoms are likely to be generated -create_atoms.cpp: // clear ghost count and any ghost bonus data internal to AtomVec -create_atoms.cpp: // same logic as beginning of Comm::exchange() -create_atoms.cpp: // do it now b/c creating atoms will overwrite ghost atoms -create_atoms.cpp: // add atoms/molecules in one of 3 ways -create_atoms.cpp: // init per-atom fix/compute/variable values for created atoms -create_atoms.cpp: // set new total # of atoms and error check -create_atoms.cpp: // add IDs for newly created atoms -create_atoms.cpp: // check that atom IDs are valid -create_atoms.cpp: // if global map exists, reset it -create_atoms.cpp: // invoke map_init() b/c atom count has grown -create_atoms.cpp: // for MOLECULE mode: -create_atoms.cpp: // molecule can mean just a mol ID or bonds/angles/etc or mol templates -create_atoms.cpp: // set molecule IDs for created atoms if atom->molecule_flag is set -create_atoms.cpp: // reset new molecule bond,angle,etc and special values if defined -create_atoms.cpp: // send atoms to new owning procs via irregular comm -create_atoms.cpp: // since not all atoms I created will be within my sub-domain -create_atoms.cpp: // perform special list build if needed -create_atoms.cpp: // molcreate = # of molecules I created -create_atoms.cpp: int molcreate = (atom->nlocal - nlocal_previous) / onemol->natoms; -create_atoms.cpp: // increment total bonds,angles,etc -create_atoms.cpp: // if atom style template -create_atoms.cpp: // maxmol = max molecule ID across all procs, for previous atoms -create_atoms.cpp: // moloffset = max molecule ID for all molecules owned by previous procs -create_atoms.cpp: // including molecules existing before this creation -create_atoms.cpp: // loop over molecules I created -create_atoms.cpp: // set their molecule ID -create_atoms.cpp: // reset their bond,angle,etc and special values -create_atoms.cpp: // perform irregular comm to migrate atoms to new owning procs -create_atoms.cpp: // clean up -create_atoms.cpp: // print status -create_atoms.cpp: // for MOLECULE mode: -create_atoms.cpp: // create special bond lists for molecular systems, -create_atoms.cpp: // but not for atom style template -create_atoms.cpp: // only if onemol added bonds but not special info -create_atoms.cpp:/* ---------------------------------------------------------------------- -create_atoms.cpp:------------------------------------------------------------------------- */ -create_atoms.cpp: // remap atom if requested -create_atoms.cpp: // if triclinic, convert to lamda coords (0-1) -create_atoms.cpp: // if atom/molecule is in my subbox, create it -create_atoms.cpp:/* ---------------------------------------------------------------------- -create_atoms.cpp:------------------------------------------------------------------------- */ -create_atoms.cpp: // random number generator, same for all procs -create_atoms.cpp: // bounding box for atom creation -create_atoms.cpp: // in real units, even if triclinic -create_atoms.cpp: // only limit bbox by region if its bboxflag is set (interior region) -create_atoms.cpp: // generate random positions for each new atom/molecule within bounding box -create_atoms.cpp: // iterate until atom is within region, variable, and triclinic simulation box -create_atoms.cpp: // if final atom position is in my subbox, create it -create_atoms.cpp: // if triclinic, coord is now in lamda units -create_atoms.cpp: // clean-up -create_atoms.cpp:/* ---------------------------------------------------------------------- -create_atoms.cpp:------------------------------------------------------------------------- */ -create_atoms.cpp: // convert 8 corners of my subdomain from box coords to lattice coords -create_atoms.cpp: // for orthogonal, use corner pts of my subbox -create_atoms.cpp: // for triclinic, use bounding box of my subbox -create_atoms.cpp: // xyz min to max = bounding box around the domain corners in lattice space -create_atoms.cpp: // ilo:ihi,jlo:jhi,klo:khi = loop bounds for lattice overlap of my subbox -create_atoms.cpp: // overlap = any part of a unit cell (face,edge,pt) in common with my subbox -create_atoms.cpp: // in lattice space, subbox is a tilted box -create_atoms.cpp: // but bbox of subbox is aligned with lattice axes -create_atoms.cpp: // so ilo:khi unit cells should completely tile bounding box -create_atoms.cpp: // decrement lo, increment hi to avoid round-off issues in lattice->bbox(), -create_atoms.cpp: // which can lead to missing atoms in rare cases -create_atoms.cpp: // extra decrement of lo if min < 0, since static_cast(-1.5) = -1 -create_atoms.cpp: // iterate on 3d periodic lattice of unit cells using loop bounds -create_atoms.cpp: // iterate on nbasis atoms in each unit cell -create_atoms.cpp: // convert lattice coords to box coords -create_atoms.cpp: // add atom or molecule (on each basis point) if it meets all criteria -create_atoms.cpp: // convert from lattice coords to box coords -create_atoms.cpp: // if a region was specified, test if atom is in it -create_atoms.cpp: // if variable test specified, eval variable -create_atoms.cpp: // test if atom/molecule position is in my subbox -create_atoms.cpp: // add the atom or entire molecule to my list of atoms -create_atoms.cpp:/* ---------------------------------------------------------------------- -create_atoms.cpp:------------------------------------------------------------------------- */ -create_atoms.cpp: // create atoms in molecule with atom ID = 0 and mol ID = 0 -create_atoms.cpp: // reset in caller after all molecules created by all procs -create_atoms.cpp: // pass add_molecule_atom an offset of 0 since don't know -create_atoms.cpp: // max tag of atoms in previous molecules at this point -create_atoms.cpp:/* ---------------------------------------------------------------------- -create_atoms.cpp:------------------------------------------------------------------------- */ -create_bonds.cpp:/* ---------------------------------------------------------------------- -create_bonds.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -create_bonds.cpp: http://lammps.sandia.gov, Sandia National Laboratories -create_bonds.cpp:------------------------------------------------------------------------- */ -create_bonds.cpp:/* ---------------------------------------------------------------------- */ -create_bonds.cpp:/* ---------------------------------------------------------------------- */ -create_bonds.cpp: // parse args -create_bonds.cpp: // store state before bond creation -create_bonds.cpp: // request a full neighbor list for use by this command -create_bonds.cpp: // init entire system since comm->borders and neighbor->build is done -create_bonds.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc -create_bonds.cpp: // error check on cutoff -create_bonds.cpp: // if no pair style, neighbor list will be empty -create_bonds.cpp: // require special_bonds 1-2 weights = 0.0 and KSpace = NULL -create_bonds.cpp: // so that already bonded atom pairs do not appear in neighbor list -create_bonds.cpp: // otherwise with newton_bond = 1, -create_bonds.cpp: // would be hard to check if I-J bond already existed -create_bonds.cpp: // note that with KSpace, pair with weight = 0 could still be in neigh list -create_bonds.cpp: // setup domain, communication and neighboring -create_bonds.cpp: // acquire ghosts and build standard neighbor lists -create_bonds.cpp: // build neighbor list this command needs based on earlier request -create_bonds.cpp: // loop over all neighs of each atom -create_bonds.cpp: // compute distance between two atoms consistently on both procs -create_bonds.cpp: // add bond if group and distance criteria are met -create_bonds.cpp: // check that bond list does not overflow -create_bonds.cpp: // only consider bond creation if I,J distance between 2 cutoffs -create_bonds.cpp: // compute rsq identically on both I,J loop iterations -create_bonds.cpp: // if I,J tags equal, do not bond atom to itself -create_bonds.cpp: // only consider bond creation if igroup and jgroup match I,J atoms -create_bonds.cpp: // create bond, check for overflow -create_bonds.cpp: // on I,J loop iterations, store with 1 or 2 atoms based on newton_bond -create_bonds.cpp: // recount bonds -create_bonds.cpp: if (!force->newton_bond) atom->nbonds /= 2; -create_bonds.cpp: // print new bond count -create_bonds.cpp: // re-trigger special list build -create_box.cpp:/* ---------------------------------------------------------------------- -create_box.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -create_box.cpp: http://lammps.sandia.gov, Sandia National Laboratories -create_box.cpp:------------------------------------------------------------------------- */ -create_box.cpp:/* ---------------------------------------------------------------------- */ -create_box.cpp:/* ---------------------------------------------------------------------- */ -create_box.cpp: // region check -create_box.cpp: // if region not prism: -create_box.cpp: // setup orthogonal domain -create_box.cpp: // set simulation domain from region extent -create_box.cpp: // if region is prism: -create_box.cpp: // seutp triclinic domain -create_box.cpp: // set simulation domain params from prism params -create_box.cpp: // if molecular, zero out topology info -create_box.cpp: // set atom and topology type quantities -create_box.cpp: // process optional args that can overwrite default settings -create_box.cpp: if (strcmp(arg[iarg],"bond/types") == 0) { -create_box.cpp: } else if (strcmp(arg[iarg],"angle/types") == 0) { -create_box.cpp: } else if (strcmp(arg[iarg],"dihedral/types") == 0) { -create_box.cpp: } else if (strcmp(arg[iarg],"improper/types") == 0) { -create_box.cpp: } else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) { -create_box.cpp: } else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) { -create_box.cpp: } else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) { -create_box.cpp: } else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) { -create_box.cpp: } else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) { -create_box.cpp: // problem setup using info from header -create_box.cpp: // deallocate/grow insures any extra settings are used for topology arrays -create_box.cpp: // necessary in case no create_atoms is performed -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -delete_atoms.cpp: http://lammps.sandia.gov, Sandia National Laboratories -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_atoms.cpp:// allocate space for static class variable -delete_atoms.cpp:/* ---------------------------------------------------------------------- */ -delete_atoms.cpp:/* ---------------------------------------------------------------------- */ -delete_atoms.cpp: // store state before delete -delete_atoms.cpp: // flag atoms for deletion -delete_atoms.cpp: // if allflag = 1, just reset atom->nlocal -delete_atoms.cpp: // else delete atoms one by one -delete_atoms.cpp: // optionally delete additional bonds or atoms in molecules -delete_atoms.cpp: // delete local atoms flagged in dlist -delete_atoms.cpp: // reset nlocal -delete_atoms.cpp: // if non-molecular system and compress flag set, -delete_atoms.cpp: // reset atom tags to be contiguous -delete_atoms.cpp: // set all atom IDs to 0, call tag_extend() -delete_atoms.cpp: // reset atom->natoms and also topology counts -delete_atoms.cpp: // reset atom->map if it exists -delete_atoms.cpp: // set nghost to 0 so old ghosts of deleted atoms won't be mapped -delete_atoms.cpp: // print before and after atom and topology counts -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_atoms.cpp: // check for special case of group = all -delete_atoms.cpp: // allocate and initialize deletion list -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_atoms.cpp: // allocate and initialize deletion list -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_atoms.cpp: // read args -delete_atoms.cpp: // request a full neighbor list for use by this command -delete_atoms.cpp: // init entire system since comm->borders and neighbor->build is done -delete_atoms.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc -delete_atoms.cpp: // error check on cutoff -delete_atoms.cpp: // if no pair style, neighbor list will be empty -delete_atoms.cpp: // setup domain, communication and neighboring -delete_atoms.cpp: // acquire ghosts and build standard neighbor lists -delete_atoms.cpp: // build neighbor list this command needs based on earlier request -delete_atoms.cpp: // allocate and initialize deletion list -delete_atoms.cpp: // must be after exchange potentially changes nlocal -delete_atoms.cpp: // double loop over owned atoms and their full neighbor list -delete_atoms.cpp: // at end of loop, there are no more overlaps -delete_atoms.cpp: // only ever delete owned atom I in I loop iteration, never J even if owned -delete_atoms.cpp: // if both weighting factors are 0, skip this pair -delete_atoms.cpp: // could be 0 and still be in neigh list for long-range Coulombics -delete_atoms.cpp: // want consistency with non-charged pairs which wouldn't be in list -delete_atoms.cpp: // only consider deletion if I,J distance < cutoff -delete_atoms.cpp: // compute rsq identically on both I,J loop iterations -delete_atoms.cpp: // ignoring possibility that I,J tags are equal -delete_atoms.cpp: // only consider deletion if I,J are in groups 1,2 respectively -delete_atoms.cpp: // true whether J is owned or ghost atom -delete_atoms.cpp: // J is owned atom: -delete_atoms.cpp: // delete atom I if atom J has not already been deleted -delete_atoms.cpp: // J is ghost atom: -delete_atoms.cpp: // delete atom I if J,I is not a candidate deletion pair -delete_atoms.cpp: // due to being in groups 1,2 respectively -delete_atoms.cpp: // if they are candidate pair, then either: -delete_atoms.cpp: // another proc owns J and could delete J -delete_atoms.cpp: // J is a ghost of another of my owned atoms, and I could delete J -delete_atoms.cpp: // test on tags of I,J insures that only I or J is deleted -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_atoms.cpp: // allocate and initialize deletion list -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_atoms.cpp: // hash = for atom IDs being deleted by one processor -delete_atoms.cpp: // list of these IDs is sent around ring -delete_atoms.cpp: // at each stage of ring pass, hash is re-populated with received IDs -delete_atoms.cpp: // list = set of unique molecule IDs from which I deleted atoms -delete_atoms.cpp: // pass list to all other procs via comm->ring() -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_atoms.cpp: // hash = unique molecule IDs from which I deleted atoms -delete_atoms.cpp: // list = set of unique molecule IDs from which I deleted atoms -delete_atoms.cpp: // pass list to all other procs via comm->ring() -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_atoms.cpp: if (!force->newton_bond) atom->nbonds /= 2; -delete_atoms.cpp: if (!force->newton_bond) atom->nangles /= 3; -delete_atoms.cpp: if (!force->newton_bond) atom->ndihedrals /= 4; -delete_atoms.cpp: if (!force->newton_bond) atom->nimpropers /= 4; -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_atoms.cpp: // cbuf = list of N deleted atom IDs from other proc, put them in hash -delete_atoms.cpp: // loop over my atoms and their bond topology lists -delete_atoms.cpp: // if any atom in an interaction matches atom ID in hash, delete interaction -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_atoms.cpp: // cbuf = list of N molecule IDs from other proc, put them in hash -delete_atoms.cpp: // loop over my atoms, if matches molecule ID in hash, delete that atom -delete_atoms.cpp:/* ---------------------------------------------------------------------- -delete_atoms.cpp:------------------------------------------------------------------------- */ -delete_bonds.cpp:/* ---------------------------------------------------------------------- -delete_bonds.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -delete_bonds.cpp: http://lammps.sandia.gov, Sandia National Laboratories -delete_bonds.cpp:------------------------------------------------------------------------- */ -delete_bonds.cpp:/* ---------------------------------------------------------------------- */ -delete_bonds.cpp:/* ---------------------------------------------------------------------- */ -delete_bonds.cpp: // init entire system since comm->borders is done -delete_bonds.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc -delete_bonds.cpp: // identify group -delete_bonds.cpp: // set style and which = type value -delete_bonds.cpp: // setup list of types (atom,bond,etc) to consider -delete_bonds.cpp: // use force->bounds(FLERR,) to allow setting of range of types -delete_bonds.cpp: // range can be 0 to ntypes inclusive -delete_bonds.cpp: // grab optional keywords -delete_bonds.cpp: // border swap to insure type and mask is current for off-proc atoms -delete_bonds.cpp: // enforce PBC before in case atoms are outside box -delete_bonds.cpp: // set topology interactions either off or on -delete_bonds.cpp: // criteria for an interaction to potentially be changed (set flag = 1) -delete_bonds.cpp: // all atoms or any atom in interaction must be in group, based on any_flag -delete_bonds.cpp: // for style = MULTI, all bond/angle/dihedral/improper, no other criteria -delete_bonds.cpp: // for style = ATOM, same as MULTI, plus at least one atom is specified type -delete_bonds.cpp: // for style = BOND/ANGLE/DIHEDRAL/IMPROPER, interaction is specified type -delete_bonds.cpp: // for style = STATS only compute stats, flag is always 0 -delete_bonds.cpp: // if flag = 1 -delete_bonds.cpp: // set interaction type negative if undo_flag = 0 -delete_bonds.cpp: // set interaction type positive if undo_flag = 1 -delete_bonds.cpp: // induce turn off of angles, dihedral, impropers due to turned off bonds -delete_bonds.cpp: // induce turn off of dihedrals due to turned off angles -delete_bonds.cpp: // all atoms or any atom in interaction must be in group, based on any_flag -delete_bonds.cpp: // circulate list of turned off bonds around ring of procs -delete_bonds.cpp: // circulate list of turned off angles around ring of procs -delete_bonds.cpp: // remove interactions if requested -delete_bonds.cpp: // all atoms or any atom in interaction must be in group, based on any_flag -delete_bonds.cpp: // if interactions were removed, recompute global counts -delete_bonds.cpp: if (force->newton_bond == 0) atom->nbonds /= 2; -delete_bonds.cpp: if (force->newton_bond == 0) atom->nangles /= 3; -delete_bonds.cpp: if (force->newton_bond == 0) atom->ndihedrals /= 4; -delete_bonds.cpp: if (force->newton_bond == 0) atom->nimpropers /= 4; -delete_bonds.cpp: // compute and print stats -delete_bonds.cpp: bond_on /= 2; -delete_bonds.cpp: bond_off /= 2; -delete_bonds.cpp: angle_on /= 3; -delete_bonds.cpp: angle_off /= 3; -delete_bonds.cpp: dihedral_on /= 4; -delete_bonds.cpp: dihedral_off /= 4; -delete_bonds.cpp: improper_on /= 4; -delete_bonds.cpp: improper_off /= 4; -delete_bonds.cpp: // re-compute special list if requested -dihedral.cpp:/* ---------------------------------------------------------------------- -dihedral.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dihedral.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dihedral.cpp:------------------------------------------------------------------------- */ -dihedral.cpp:/* ---------------------------------------------------------------------- -dihedral.cpp:------------------------------------------------------------------------- */ -dihedral.cpp:/* ---------------------------------------------------------------------- */ -dihedral.cpp:/* ---------------------------------------------------------------------- -dihedral.cpp:------------------------------------------------------------------------- */ -dihedral.cpp:/* ---------------------------------------------------------------------- -dihedral.cpp:------------------------------------------------------------------------- */ -dihedral.cpp: eflag_atom = eflag / 2; -dihedral.cpp: vflag_atom = vflag / 4; -dihedral.cpp: // reallocate per-atom arrays if necessary -dihedral.cpp: // zero accumulators -dihedral.cpp:/* ---------------------------------------------------------------------- -dihedral.cpp:------------------------------------------------------------------------- */ -dihedral.cpp:/* ---------------------------------------------------------------------- */ -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- -dihedral_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dihedral_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dihedral_hybrid.cpp:------------------------------------------------------------------------- */ -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- */ -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- */ -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- */ -dihedral_hybrid.cpp: // save ptrs to original dihedrallist -dihedral_hybrid.cpp: // if this is re-neighbor step, create sub-style dihedrallists -dihedral_hybrid.cpp: // ndihedrallist[] = length of each sub-style list -dihedral_hybrid.cpp: // realloc sub-style dihedrallist if necessary -dihedral_hybrid.cpp: // load sub-style dihedrallist with 5 values from original dihedrallist -dihedral_hybrid.cpp: // call each sub-style's compute function -dihedral_hybrid.cpp: // set neighbor->dihedrallist to sub-style dihedrallist before call -dihedral_hybrid.cpp: // accumulate sub-style global/peratom energy/virial in hybrid -dihedral_hybrid.cpp: // restore ptrs to original dihedrallist -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- */ -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- -dihedral_hybrid.cpp:------------------------------------------------------------------------- */ -dihedral_hybrid.cpp: // delete old lists, since cannot just change settings -dihedral_hybrid.cpp: // count sub-styles by skipping numeric args -dihedral_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric word -dihedral_hybrid.cpp: // need a better way to skip these exceptions -dihedral_hybrid.cpp: // allocate list of sub-styles -dihedral_hybrid.cpp: // allocate each sub-style and call its settings() with subset of args -dihedral_hybrid.cpp: // allocate uses suffix, but don't store suffix version in keywords, -dihedral_hybrid.cpp: // else syntax in coeff() will not match -dihedral_hybrid.cpp: // define subset of args for a sub-style by skipping numeric args -dihedral_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric -dihedral_hybrid.cpp: // need a better way to skip these exceptions -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- -dihedral_hybrid.cpp:---------------------------------------------------------------------- */ -dihedral_hybrid.cpp: // 2nd arg = dihedral sub-style name -dihedral_hybrid.cpp: // allow for "none" or "skip" as valid sub-style name -dihedral_hybrid.cpp: // move 1st arg to 2nd arg -dihedral_hybrid.cpp: // just copy ptrs, since arg[] points into original input line -dihedral_hybrid.cpp: // invoke sub-style coeff() starting with 1st arg -dihedral_hybrid.cpp: // set setflag and which type maps to which sub-style -dihedral_hybrid.cpp: // if sub-style is skip: auxiliary class2 setting in data file so ignore -dihedral_hybrid.cpp: // if sub-style is none and not skip: set hybrid setflag, wipe out map -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- */ -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- -dihedral_hybrid.cpp:------------------------------------------------------------------------- */ -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- -dihedral_hybrid.cpp:------------------------------------------------------------------------- */ -dihedral_hybrid.cpp:/* ---------------------------------------------------------------------- -dihedral_hybrid.cpp:------------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- -dihedral_zero.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dihedral_zero.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dihedral_zero.cpp:------------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- -dihedral_zero.cpp:------------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- -dihedral_zero.cpp:------------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- -dihedral_zero.cpp:------------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- -dihedral_zero.cpp:------------------------------------------------------------------------- */ -dihedral_zero.cpp:/* ---------------------------------------------------------------------- -dihedral_zero.cpp:------------------------------------------------------------------------- */ -displace_atoms.cpp:/* ---------------------------------------------------------------------- -displace_atoms.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -displace_atoms.cpp: http://lammps.sandia.gov, Sandia National Laboratories -displace_atoms.cpp:------------------------------------------------------------------------- */ -displace_atoms.cpp:/* ---------------------------------------------------------------------- */ -displace_atoms.cpp:/* ---------------------------------------------------------------------- */ -displace_atoms.cpp:/* ---------------------------------------------------------------------- */ -displace_atoms.cpp: // group and style -displace_atoms.cpp: // set option defaults -displace_atoms.cpp: // read options from end of input line -displace_atoms.cpp: // setup scaling -displace_atoms.cpp: // move atoms by 3-vector or specified variable(s) -displace_atoms.cpp: // move atoms in ramped fashion -displace_atoms.cpp: fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); -displace_atoms.cpp: // move atoms randomly -displace_atoms.cpp: // makes atom result independent of what proc owns it via random->reset() -displace_atoms.cpp: // rotate atoms by right-hand rule by theta around R -displace_atoms.cpp: // P = point = vector = point of rotation -displace_atoms.cpp: // R = vector = axis of rotation -displace_atoms.cpp: // R0 = runit = unit vector for R -displace_atoms.cpp: // D = X - P = vector from P to X -displace_atoms.cpp: // C = (D dot R0) R0 = projection of atom coord onto R line -displace_atoms.cpp: // A = D - C = vector from R line to X -displace_atoms.cpp: // B = R0 cross A = vector perp to A in plane of rotation -displace_atoms.cpp: // A,B define plane of circular rotation around R line -displace_atoms.cpp: // X = P + C + A cos(theta) + B sin(theta) -displace_atoms.cpp: runit[0] = axis[0]/len; -displace_atoms.cpp: runit[1] = axis[1]/len; -displace_atoms.cpp: runit[2] = axis[2]/len; -displace_atoms.cpp: double angle = MY_PI*theta/180.0; -displace_atoms.cpp: // flags for additional orientation info stored by some atom styles -displace_atoms.cpp: // AtomVec pointers to retrieve per-atom storage of extra quantities -displace_atoms.cpp: // theta for lines -displace_atoms.cpp: // quats for ellipsoids, tris, and bodies -displace_atoms.cpp: // move atoms back inside simulation box and to new processors -displace_atoms.cpp: // use remap() instead of pbc() in case atoms moved a long distance -displace_atoms.cpp: // use irregular() in case atoms moved a long distance -displace_atoms.cpp: // check if any atoms were lost -displace_atoms.cpp:/* ---------------------------------------------------------------------- -displace_atoms.cpp:------------------------------------------------------------------------- */ -displace_atoms.cpp:/* ---------------------------------------------------------------------- -displace_atoms.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -domain.cpp: http://lammps.sandia.gov, Sandia National Laboratories -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:enum{NO_REMAP,X_REMAP,V_REMAP}; // same as fix_deform.cpp -domain.cpp:enum{IGNORE,WARN,ERROR}; // same as thermo.cpp -domain.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- */ -domain.cpp: // set box_change flags if box size/shape/sub-domains ever change -domain.cpp: // due to shrink-wrapping or fixes that change box size/shape/sub-domains -domain.cpp: // check for fix deform -domain.cpp: // region inits -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: assumes boxlo/hi and triclinic tilts are already set -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp: // error checks for orthogonal and triclinic domains -domain.cpp: // error check or warning on triclinic tilt factors -domain.cpp: if ((fabs(xy/(boxhi[0]-boxlo[0])) > 0.5 && xperiodic) || -domain.cpp: (fabs(xz/(boxhi[0]-boxlo[0])) > 0.5 && xperiodic) || -domain.cpp: (fabs(yz/(boxhi[1]-boxlo[1])) > 0.5 && yperiodic)) { -domain.cpp: // set small based on box size and SMALL -domain.cpp: // this works for any unit system -domain.cpp: // if expandflag, adjust box lo/hi for shrink-wrapped dims -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: assumes boxlo/hi and triclinic tilts are already set -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp: h_inv[0] = 1.0/h[0]; -domain.cpp: h_inv[1] = 1.0/h[1]; -domain.cpp: h_inv[2] = 1.0/h[2]; -domain.cpp: h_inv[3] = -h[3] / (h[1]*h[2]); -domain.cpp: h_inv[4] = (h[3]*h[5] - h[1]*h[4]) / (h[0]*h[1]*h[2]); -domain.cpp: h_inv[5] = -h[5] / (h[0]*h[1]); -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: if shrink-wrapped, determine atom extent and reset boxlo/hi -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp: // perform shrink-wrapping -domain.cpp: // compute extent of atoms on this proc -domain.cpp: // for triclinic, this is done in lamda space -domain.cpp: // compute extent across all procs -domain.cpp: // flip sign of MIN to do it in one Allreduce MAX -domain.cpp: // for triclinic, convert back to box coords before changing box -domain.cpp: // in shrink-wrapped dims, set box by atom extent -domain.cpp: // if minimum set, enforce min box size settings -domain.cpp: // for triclinic, convert lamda extent to box coords, then set box lo/hi -domain.cpp: // decided NOT to do the next comment - don't want to sneakily change tilt -domain.cpp: // for triclinic, adjust tilt factors if 2nd dim is shrink-wrapped, -domain.cpp: // so that displacement in 1st dim stays the same -domain.cpp: //xy *= (boxhi[1]-boxlo[1]) / yprd; -domain.cpp: //xz *= (boxhi[2]-boxlo[2]) / xprd; -domain.cpp: //yz *= (boxhi[2]-boxlo[2]) / yprd; -domain.cpp: // reset box whether shrink-wrapping or not -domain.cpp: // if shrink-wrapped & kspace is defined (i.e. using MSM), call setup() -domain.cpp: // also call init() (to test for compatibility) ? -domain.cpp: //force->kspace->init(); -domain.cpp: // if shrink-wrapped & triclinic, re-convert to lamda coords for new box -domain.cpp: // re-invoke pbc() b/c x2lamda result can be outside [0,1] due to roundoff -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: increment/decrement in wrap-around fashion -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp: // verify owned atoms have valid numerical coords -domain.cpp: // may not if computed pairwise force between 2 atoms at same location -domain.cpp: coord = &x[0][0]; // note: x is always initialized to at least one element. -domain.cpp: // setup for PBC checks -domain.cpp: // apply PBC to each owned atom -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp: // only need to check if system is molecular and some dimension is periodic -domain.cpp: // if running verlet/split, don't check on KSpace partition since -domain.cpp: // it has no ghost atoms and thus bond partners won't exist -domain.cpp: if (strncmp(update->integrate_style,"verlet/split",12) == 0 && -domain.cpp: // communicate unwrapped position of owned atoms to ghost atoms -domain.cpp: // compute unwrapped extent of each bond -domain.cpp: // flag if any bond component is longer than 1/2 of periodic box length -domain.cpp: // flag if any bond component is longer than non-periodic box length -domain.cpp: // which means image flags in that dimension were different -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp: // only need to check if system is molecular and some dimension is periodic -domain.cpp: // if running verlet/split, don't check on KSpace partition since -domain.cpp: // it has no ghost atoms and thus bond partners won't exist -domain.cpp: if (strncmp(update->integrate_style,"verlet/split",12) == 0 && -domain.cpp: // maxbondall = longest current bond length -domain.cpp: // if periodic box dim is tiny (less than 2 * bond-length), -domain.cpp: // minimum_image() itself may compute bad bond lengths -domain.cpp: // in this case, image_check() should warn, -domain.cpp: // assuming 2 atoms have consistent image flags -domain.cpp: // maxdelta = furthest apart 2 atoms in a bonded interaction can be -domain.cpp: // include BONDSTRETCH factor to account for dynamics -domain.cpp: // warn if maxdelta > than half any periodic box length -domain.cpp: // since atoms in the interaction could rotate into that dimension -domain.cpp: "Bond/angle/dihedral extent > half of periodic box length"); -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: use 1/2 of box size as test -domain.cpp: for triclinic, also add/subtract tilt factors in other dims as needed -domain.cpp: b/c while could iterate forever -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: use 1/2 of box size as test -domain.cpp: for triclinic, also add/subtract tilt factors in other dims as needed -domain.cpp: b/c while could iterate forever -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: use 1/2 of box size as test -domain.cpp: for triclinic, also add/subtract tilt factors in other dims as needed -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: for triclinic, add/subtract tilt factors in other dims as needed -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: increment/decrement in wrap-around fashion -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp: // iterative form -domain.cpp: // if (xperiodic) { -domain.cpp: // while (coordnew[0]-coordold[0] > half[0]) coordnew[0] -= period[0]; -domain.cpp: // while (coordold[0]-coordnew[0] > half[0]) coordnew[0] += period[0]; -domain.cpp: // } -domain.cpp: n = static_cast ((coordnew[0]-coordold[0])/period[0]); -domain.cpp: n = static_cast ((coordold[0]-coordnew[0])/period[0]); -domain.cpp: n = static_cast ((coordnew[1]-coordold[1])/period[1]); -domain.cpp: n = static_cast ((coordold[1]-coordnew[1])/period[1]); -domain.cpp: n = static_cast ((coordnew[2]-coordold[2])/period[2]); -domain.cpp: n = static_cast ((coordold[2]-coordnew[2])/period[2]); -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: C' = C + pB + nA (C shifted by B and/or A) -domain.cpp: so that x_unwrap for each atom is same before/after -domain.cpp: this is b/c the xy flip dramatically changes which tiled image of -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp: // box and subbox bounds for orthogonal vs triclinic -domain.cpp: // check if atom did not return 1 only b/c it was -domain.cpp: // outside a shrink-wrapped boundary -domain.cpp: // newcoord = coords pushed back to be on shrink-wrapped boundary -domain.cpp: // newcoord is a copy, so caller's x[] is not affected -domain.cpp: // re-test for newcoord inside my sub-domain -domain.cpp: // use <= test for upper-boundary since may have just put atom at boxhi -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp: // extend Region list if necessary -domain.cpp: // create the Region -domain.cpp: sprintf(estyle,"%s/%s",arg[1],lmp->suffix); -domain.cpp: sprintf(estyle,"%s/%s",arg[1],lmp->suffix2); -domain.cpp: // initialize any region variables via init() -domain.cpp: // in case region is used between runs, e.g. to print a variable -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: convert 8 lamda corner pts of lo/hi box to box coords -domain.cpp: return bboxlo/hi = bounding box around 8 corner pts in box coords -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp:------------------------------------------------------------------------- */ -domain.cpp:/* ---------------------------------------------------------------------- -domain.cpp: compute 8 corner pts of any triclinic box with lo/hi in lamda coords -domain.cpp:------------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- -dump_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dump_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dump_atom.cpp:------------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp: // format = copy of default or user-specified line format -dump_atom.cpp: // default depends on image flags -dump_atom.cpp: // setup boundary string -dump_atom.cpp: // setup column string -dump_atom.cpp: // setup function ptrs -dump_atom.cpp: // open single file, one time only -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp: double invxprd = 1.0/domain->xprd; -dump_atom.cpp: double invyprd = 1.0/domain->yprd; -dump_atom.cpp: double invzprd = 1.0/domain->zprd; -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp: double invxprd = 1.0/domain->xprd; -dump_atom.cpp: double invyprd = 1.0/domain->yprd; -dump_atom.cpp: double invzprd = 1.0/domain->zprd; -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- -dump_atom.cpp:------------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_atom.cpp:/* ---------------------------------------------------------------------- */ -dump_cfg.cpp:/* ---------------------------------------------------------------------- -dump_cfg.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dump_cfg.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dump_cfg.cpp:------------------------------------------------------------------------- */ -dump_cfg.cpp:/* ---------------------------------------------------------------------- -dump_cfg.cpp:------------------------------------------------------------------------- */ -dump_cfg.cpp:enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCustom -dump_cfg.cpp:/* ---------------------------------------------------------------------- */ -dump_cfg.cpp: // use earg instead of original arg since it includes expanded wildcards -dump_cfg.cpp: // earg was created by parent DumpCustom -dump_cfg.cpp: // setup auxiliary property name strings -dump_cfg.cpp: // convert 'X_ID[m]' (X=c,f,v) to 'X_ID_m' -dump_cfg.cpp:/* ---------------------------------------------------------------------- */ -dump_cfg.cpp:/* ---------------------------------------------------------------------- */ -dump_cfg.cpp: // setup function ptrs -dump_cfg.cpp:/* ---------------------------------------------------------------------- */ -dump_cfg.cpp: // set scale factor used by AtomEye for CFG viz -dump_cfg.cpp: // default = 1.0 -dump_cfg.cpp: // for peridynamics, set to pre-computed PD scale factor -dump_cfg.cpp: // so PD particles mimic C atoms -dump_cfg.cpp: // for unwrapped coords, set to UNWRAPEXPAND (10.0) -dump_cfg.cpp: // so molecules are not split across periodic box boundaries -dump_cfg.cpp:/* ---------------------------------------------------------------------- -dump_cfg.cpp:------------------------------------------------------------------------- */ -dump_cfg.cpp: unwrap_coord = (mybuf[m] - 0.5)/UNWRAPEXPAND + 0.5; -dump_cfg.cpp:/* ---------------------------------------------------------------------- */ -dump_cfg.cpp:/* ---------------------------------------------------------------------- */ -dump_cfg.cpp:/* ---------------------------------------------------------------------- */ -dump_cfg.cpp: unwrap_coord = (mybuf[m] - 0.5)/UNWRAPEXPAND + 0.5; -dump.cpp:/* ---------------------------------------------------------------------- -dump.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dump.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dump.cpp:------------------------------------------------------------------------- */ -dump.cpp:// allocate space for static class variable -dump.cpp:/* ---------------------------------------------------------------------- */ -dump.cpp: // parse filename for special syntax -dump.cpp: // if contains '%', write one file per proc and replace % with proc-ID -dump.cpp: // if contains '*', write one file per timestep and replace * with timestep -dump.cpp: // check file suffixes -dump.cpp: // if ends in .bin = binary file -dump.cpp: // else if ends in .gz = gzipped text file -dump.cpp: // else ASCII text file -dump.cpp:/* ---------------------------------------------------------------------- */ -dump.cpp: // format_column_user is deallocated by child classes that use it -dump.cpp: // XTC style sets fp to NULL since it closes file in its destructor -dump.cpp:/* ---------------------------------------------------------------------- */ -dump.cpp: // set reorderflag = 1 if can simply reorder local atoms rather than sort -dump.cpp: // criteria: sorting by ID, atom IDs are consecutive from 1 to Natoms -dump.cpp: // min/max IDs of group match size of group -dump.cpp: // compute ntotal_reorder, nme_reorder, idlo/idhi to test against later -dump.cpp: idlo = static_cast (range*me/nprocs + minall); -dump.cpp: tagint idhi = static_cast (range*(me+1)/nprocs + minall); -dump.cpp: tagint lom1 = static_cast ((idlo-1-minall)/range * nprocs); -dump.cpp: tagint lo = static_cast ((idlo-minall)/range * nprocs); -dump.cpp: tagint him1 = static_cast ((idhi-1-minall)/range * nprocs); -dump.cpp: tagint hi = static_cast ((idhi-minall)/range * nprocs); -dump.cpp: // preallocation for PBC copies if requested -dump.cpp:/* ---------------------------------------------------------------------- */ -dump.cpp:/* ---------------------------------------------------------------------- */ -dump.cpp: // if file per timestep, open new file -dump.cpp: // simulation box bounds -dump.cpp: // nme = # of dump lines this proc contributes to dump -dump.cpp: // ntotal = total # of dump lines in snapshot -dump.cpp: // nmax = max # of dump lines on any proc -dump.cpp: // write timestep header -dump.cpp: // for multiproc, -dump.cpp: // nheader = # of lines in this file via Allreduce on clustercomm -dump.cpp: // insure buf is sized for packing and communicating -dump.cpp: // use nmax to insure filewriter proc can receive info from others -dump.cpp: // limit nmax*size_one to int since used as arg in MPI calls -dump.cpp: // insure ids buffer is sized for sorting -dump.cpp: // apply PBC on copy of x,v,image if requested -dump.cpp: // pack my data into buf -dump.cpp: // if sorting on IDs also request ID list from pack() -dump.cpp: // sort buf as needed -dump.cpp: // if buffering, convert doubles into strings -dump.cpp: // insure sbuf is sized for communicating -dump.cpp: // cannot buffer if output is to binary file -dump.cpp: // filewriter = 1 = this proc writes to file -dump.cpp: // ping each proc in my cluster, receive its data, write data to file -dump.cpp: // else wait for ping from fileproc, send my data to fileproc -dump.cpp: // comm and output buf of doubles -dump.cpp: nlines /= size_one; -dump.cpp: // comm and output sbuf = one big string of formatted values per proc -dump.cpp: // restore original x,v,image unaltered by PBC -dump.cpp: // if file per timestep, close file if I am filewriter -dump.cpp:/* ---------------------------------------------------------------------- -dump.cpp:------------------------------------------------------------------------- */ -dump.cpp: // single file, already opened, so just return -dump.cpp: // if one file per timestep, replace '*' with current timestep -dump.cpp: // each proc with filewriter = 1 opens a file -dump.cpp: // delete string with timestep replaced -dump.cpp:/* ---------------------------------------------------------------------- -dump.cpp:------------------------------------------------------------------------- */ -dump.cpp: // if single proc, swap ptrs to buf,ids <-> bufsort,idsort -dump.cpp: // if multiple procs, exchange datums between procs via irregular -dump.cpp: // grow proclist if necessary -dump.cpp: // proclist[i] = which proc Ith datum will be sent to -dump.cpp: // use 0.5 instead of EPSILON since atom IDs are integers -dump.cpp: // if use EPSILON, it can be lost if 64-bit maxall-minall is too big -dump.cpp: // then iproc == nprocs for largest ID, causing irregular to crash -dump.cpp: iproc = static_cast ((ids[i]-minall)/range * nprocs); -dump.cpp: // proc assignment is inverted if sortorder = DESCEND -dump.cpp: iproc = static_cast ((value-minall)/range * nprocs); -dump.cpp: // create comm plan, grow recv bufs if necessary, -dump.cpp: // exchange datums, destroy plan -dump.cpp: // if sorting on atom IDs, exchange IDs also -dump.cpp: // if reorder flag is set & total/per-proc counts match pre-computed values, -dump.cpp: // then create index directly from idsort -dump.cpp: // else quicksort of index using IDs or buf column as comparator -dump.cpp: // reset buf size and maxbuf to largest of any post-sort nme values -dump.cpp: // this insures proc 0 can receive everyone's info -dump.cpp: // copy data from bufsort to buf using index -dump.cpp:/* ---------------------------------------------------------------------- -dump.cpp:------------------------------------------------------------------------- */ -dump.cpp:/* ---------------------------------------------------------------------- -dump.cpp:------------------------------------------------------------------------- */ -dump.cpp:/* ---------------------------------------------------------------------- -dump.cpp:------------------------------------------------------------------------- */ -dump.cpp:/* ---------------------------------------------------------------------- -dump.cpp:------------------------------------------------------------------------- */ -dump.cpp: multiproc = nprocs/nper; -dump.cpp: fileproc = me/nper * nper; -dump.cpp: int icluster = fileproc/nper; -dump.cpp: // pass format none to child classes which may use it -dump.cpp: // not an error if they don't -dump.cpp: } else { // pass other format options to child classes -dump.cpp: int icluster = static_cast ((bigint) me * nfile/nprocs); -dump.cpp: fileproc = static_cast ((bigint) icluster * nprocs/nfile); -dump.cpp: int fcluster = static_cast ((bigint) fileproc * nfile/nprocs); -dump.cpp: static_cast ((bigint) (icluster+1) * nprocs/nfile); -dump.cpp: fcluster = static_cast ((bigint) fileprocnext * nfile/nprocs); -dump.cpp:/* ---------------------------------------------------------------------- -dump.cpp:------------------------------------------------------------------------- */ -dump.cpp:/* ---------------------------------------------------------------------- -dump.cpp:------------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- -dump_custom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dump_custom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dump_custom.cpp:------------------------------------------------------------------------- */ -dump_custom.cpp:// customize by adding keyword -dump_custom.cpp:// also customize compute_atom_property.cpp -dump_custom.cpp:enum{INT,DOUBLE,STRING,BIGINT}; // same as in DumpCFG -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: // expand args if any have wildcard character "*" -dump_custom.cpp: // ok to include trailing optional args, -dump_custom.cpp: // so long as they do not have "*" between square brackets -dump_custom.cpp: // nfield may be shrunk below if extra optional args exist -dump_custom.cpp: // allocate field vectors -dump_custom.cpp: // computes, fixes, variables which the dump accesses -dump_custom.cpp: // process attributes -dump_custom.cpp: // ioptional = start of additional optional args in expanded args -dump_custom.cpp: // noptional = # of optional args -dump_custom.cpp: // reset nfield to subtract off optional args -dump_custom.cpp: // reset ioptional to what it would be in original arg list -dump_custom.cpp: // only dump image and dump movie styles process optional args, -dump_custom.cpp: // they do not use expanded earg list -dump_custom.cpp: // atom selection arrays -dump_custom.cpp: // default element name for all types = C -dump_custom.cpp: // setup format strings -dump_custom.cpp: // setup column string -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: // if wildcard expansion occurred, free earg memory from expand_args() -dump_custom.cpp: // could not do in constructor, b/c some derived classes process earg -dump_custom.cpp: // check nfix in case all fixes have already been deleted -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: // format = copy of default or user-specified line format -dump_custom.cpp: // tokenize the format string and add space at end of each format element -dump_custom.cpp: // if user-specified int/float format exists, use it instead -dump_custom.cpp: // if user-specified column format exists, use it instead -dump_custom.cpp: // lo priority = line, medium priority = int/float, hi priority = column -dump_custom.cpp: // setup boundary string -dump_custom.cpp: // setup function ptrs -dump_custom.cpp: // find current ptr for each compute,fix,variable -dump_custom.cpp: // check that fix frequency is acceptable -dump_custom.cpp: // set index and check validity of region -dump_custom.cpp: // open single file, one time only -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: // grow choose and variable vbuf arrays if needed -dump_custom.cpp: // invoke Computes for per-atom quantities -dump_custom.cpp: // only if within a run or minimize -dump_custom.cpp: // else require that computes are current -dump_custom.cpp: // this prevents a compute from being invoked by the WriteDump class -dump_custom.cpp: // evaluate atom-style Variables for per-atom quantities -dump_custom.cpp: // choose all local atoms for output -dump_custom.cpp: // un-choose if not in group -dump_custom.cpp: // un-choose if not in region -dump_custom.cpp: // un-choose if any threshold criterion isn't met -dump_custom.cpp: // customize by adding to if statement -dump_custom.cpp: double invxprd = 1.0/domain->xprd; -dump_custom.cpp: double invyprd = 1.0/domain->yprd; -dump_custom.cpp: double invzprd = 1.0/domain->zprd; -dump_custom.cpp: double invxprd = 1.0/domain->xprd; -dump_custom.cpp: double invyprd = 1.0/domain->yprd; -dump_custom.cpp: double invzprd = 1.0/domain->zprd; -dump_custom.cpp: } else if (thresh_array[ithresh] == MUMAG) {//Magnetic properties -dump_custom.cpp: // unselect atoms that don't meet threshold criterion -dump_custom.cpp: // compare to single value or values stored in threshfix -dump_custom.cpp: // copy ptr attribute into thresh_fix if this is first comparison -dump_custom.cpp: // update values stored in threshfix -dump_custom.cpp: // compress choose flags into clist -dump_custom.cpp: // nchoose = # of selected atoms -dump_custom.cpp: // clist[i] = local index of each selected atom -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- -dump_custom.cpp:------------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: // customize by adding to if statement -dump_custom.cpp: } else if (strcmp(arg[iarg],"mumag") == 0) {//Magnetic properties -dump_custom.cpp: // compute value = c_ID -dump_custom.cpp: // if no trailing [], then arg is set to 0, else arg is int between [] -dump_custom.cpp: // fix value = f_ID -dump_custom.cpp: // if no trailing [], then arg is set to 0, else arg is between [] -dump_custom.cpp: // variable value = v_name -dump_custom.cpp: // custom per-atom floating point value = d_ID -dump_custom.cpp: // custom per-atom integer value = i_ID -dump_custom.cpp:/* ---------------------------------------------------------------------- -dump_custom.cpp:------------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- -dump_custom.cpp:------------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- -dump_custom.cpp:------------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- -dump_custom.cpp:------------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: // just clear format_column_user allocated by this dump child class -dump_custom.cpp: // replace "d" in format_int_user with bigint format specifier -dump_custom.cpp: // use of &str[1] removes leading '%' from BIGINT_FORMAT string -dump_custom.cpp: // grow threshold arrays -dump_custom.cpp: // set attribute type of threshold -dump_custom.cpp: // customize by adding to if statement -dump_custom.cpp: //Magnetic quantities -dump_custom.cpp: // compute value = c_ID -dump_custom.cpp: // if no trailing [], then arg is set to 0, else arg is between [] -dump_custom.cpp: // must grow field2index and argindex arrays, since access is beyond nfield -dump_custom.cpp: // fix value = f_ID -dump_custom.cpp: // if no trailing [], then arg is set to 0, else arg is between [] -dump_custom.cpp: // must grow field2index and argindex arrays, since access is beyond nfield -dump_custom.cpp: // variable value = v_ID -dump_custom.cpp: // must grow field2index and argindex arrays, since access is beyond nfield -dump_custom.cpp: // custom per atom floating point value = d_ID -dump_custom.cpp: // must grow field2index and argindex arrays, since access is beyond nfield -dump_custom.cpp: // custom per atom integer value = i_ID -dump_custom.cpp: // must grow field2index and argindex arrays, since access is beyond nfield -dump_custom.cpp: // set operation type of threshold -dump_custom.cpp: // set threshold value as number or special LAST keyword -dump_custom.cpp: // create FixStore to hold LAST values, should work with restart -dump_custom.cpp: // id = dump-ID + nthreshlast + DUMP_STORE, fix group = dump group -dump_custom.cpp:/* ---------------------------------------------------------------------- -dump_custom.cpp:------------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- -dump_custom.cpp:------------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: if (flag_custom[index] == 0) { // integer -dump_custom.cpp: } else if (flag_custom[index] == 1) { // double -dump_custom.cpp:/* ---------------------------------------------------------------------- -dump_custom.cpp:------------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: double invxprd = 1.0/domain->xprd; -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: double invyprd = 1.0/domain->yprd; -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: double invzprd = 1.0/domain->zprd; -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: double invxprd = 1.0/domain->xprd; -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: double invyprd = 1.0/domain->yprd; -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp: double invzprd = 1.0/domain->zprd; -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp://Magnetic quantities -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_custom.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp:/* ---------------------------------------------------------------------- -dump_dcd.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dump_dcd.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dump_dcd.cpp:------------------------------------------------------------------------- */ -dump_dcd.cpp:/* ---------------------------------------------------------------------- -dump_dcd.cpp:------------------------------------------------------------------------- */ -dump_dcd.cpp:// necessary to set SEEK params b/c MPI-2 messes with these settings -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp: // allocate global array for atom coords -dump_dcd.cpp: if (n > static_cast(MAXSMALLINT/3/sizeof(float))) -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp: // check that dump frequency has not changed and is not a variable -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp: // first time, write header for entire file -dump_dcd.cpp: // dim[] = size and angle cosines of orthogonal or triclinic box -dump_dcd.cpp: // dim[0] = a = length of unit cell vector along x-axis -dump_dcd.cpp: // dim[1] = gamma = cosine of angle between a and b -dump_dcd.cpp: // dim[2] = b = length of unit cell vector in xy-plane -dump_dcd.cpp: // dim[3] = beta = cosine of angle between a and c -dump_dcd.cpp: // dim[4] = alpha = cosine of angle between b and c -dump_dcd.cpp: // dim[5] = c = length of final unit cell vector -dump_dcd.cpp: // 48 = 6 doubles -dump_dcd.cpp: dim[4] = (h[5]*h[4] + h[1]*h[3]) / blen/clen; // alpha -dump_dcd.cpp: dim[3] = (h[0]*h[4]) / alen/clen; // beta -dump_dcd.cpp: dim[1] = (h[0]*h[5]) / alen/blen; // gamma -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp: // copy buf atom coords into 3 global arrays -dump_dcd.cpp: // if last chunk of atoms in this snapshot, write global arrays to file -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp:/* ---------------------------------------------------------------------- -dump_dcd.cpp:------------------------------------------------------------------------- */ -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp: // write coords -dump_dcd.cpp: // update NFILE and NSTEP fields in DCD header -dump_dcd.cpp:/* ---------------------------------------------------------------------- */ -dump_dcd.cpp: fwrite_int32(fp,0); // NFILE = # of snapshots in file -dump_dcd.cpp: fwrite_int32(fp,ntimestep); // START = timestep of first snapshot -dump_dcd.cpp: fwrite_int32(fp,nevery_save); // SKIP = interval between snapshots -dump_dcd.cpp: fwrite_int32(fp,ntimestep); // NSTEP = timestep of last snapshot -dump_dcd.cpp: fwrite_int32(fp,0); // NAMD writes NSTEP or ISTART -dump_dcd.cpp: fwrite_int32(fp,24); // pretend to be Charmm version 24 -dump_dcd.cpp: fwrite_int32(fp,natoms); // number of atoms in each snapshot -dump_image.cpp:/* ---------------------------------------------------------------------- -dump_image.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dump_image.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dump_image.cpp:------------------------------------------------------------------------- */ -dump_image.cpp:enum{SPHERE,LINE,TRI}; // also in some Body and Fix child classes -dump_image.cpp:/* ---------------------------------------------------------------------- */ -dump_image.cpp: // force binary flag on to avoid corrupted output on Windows -dump_image.cpp: // set filetype based on filename suffix -dump_image.cpp: // atom color,diameter settings -dump_image.cpp: // create Image class with single colormap for atoms -dump_image.cpp: // change defaults for 2d -dump_image.cpp: // set defaults for optional args -dump_image.cpp: // parse optional args -dump_image.cpp: theta *= MY_PI/180.0; -dump_image.cpp: phi *= MY_PI/180.0; -dump_image.cpp: // error checks and setup for lineflag, triflag, bodyflag, fixflag -dump_image.cpp: // allocate image buffer now that image size is known -dump_image.cpp: // communication neede for bonds colored by atoms -dump_image.cpp: // additional defaults for dump_modify options -dump_image.cpp: // viewflag = DYNAMIC if any view parameter is dynamic -dump_image.cpp: // local data -dump_image.cpp:/* ---------------------------------------------------------------------- */ -dump_image.cpp:/* ---------------------------------------------------------------------- */ -dump_image.cpp: // check variables -dump_image.cpp: // set up type -> element mapping -dump_image.cpp:/* ---------------------------------------------------------------------- */ -dump_image.cpp: // open new file -dump_image.cpp: // reset box center and view parameters if dynamic -dump_image.cpp: // nme = # of atoms this proc will contribute to dump -dump_image.cpp: // pack buf with color & diameter -dump_image.cpp: // set minmax color range if using dynamic atom color map -dump_image.cpp: if (flag) error->all(FLERR,"Invalid color map min/max values"); -dump_image.cpp: // create image on each proc, then merge them -dump_image.cpp: // write image file -dump_image.cpp:/* ---------------------------------------------------------------------- -dump_image.cpp:------------------------------------------------------------------------- */ -dump_image.cpp:/* ---------------------------------------------------------------------- -dump_image.cpp:------------------------------------------------------------------------- */ -dump_image.cpp:/* ---------------------------------------------------------------------- -dump_image.cpp:------------------------------------------------------------------------- */ -dump_image.cpp: // view direction theta and phi -dump_image.cpp: theta *= MY_PI/180.0; -dump_image.cpp: phi *= MY_PI/180.0; -dump_image.cpp: // up vector -dump_image.cpp: // zoom and perspective -dump_image.cpp: // remainder of view setup is internal to Image class -dump_image.cpp:/* ---------------------------------------------------------------------- -dump_image.cpp:------------------------------------------------------------------------- */ -dump_image.cpp: // render my atoms -dump_image.cpp: // do not draw if line,tri,body keywords enabled and atom is one of those -dump_image.cpp: // render atoms that are lines -dump_image.cpp: // render atoms that are triangles -dump_image.cpp: // tstyle = 1 for tri only, 2 for edges only, 3 for both -dump_image.cpp: // render atoms that are bodies -dump_image.cpp: // render bonds for my atoms -dump_image.cpp: // both atoms in bond must be selected for bond to be rendered -dump_image.cpp: // if newton_bond is off, only render bond once -dump_image.cpp: // render bond in 2 pieces if crosses periodic boundary -dump_image.cpp: // if bond is deleted (type = 0), do not render -dump_image.cpp: // if bond is turned off (type < 0), still render -dump_image.cpp: // communicate choose flag for ghost atoms to know if they are selected -dump_image.cpp: // if bcolor/bdiam = ATOM, setup bufcopy to comm atom color/diam attributes -dump_image.cpp: // draw cylinder in 2 pieces if bcolor = ATOM -dump_image.cpp: // or bond crosses periodic boundary -dump_image.cpp: // render objects provided by a fix -dump_image.cpp: // no fix draws spheres yet -dump_image.cpp: // render outline of my sub-box, orthogonal or triclinic -dump_image.cpp: // render outline of simulation box, orthogonal or triclinic -dump_image.cpp: // render XYZ axes in red/green/blue -dump_image.cpp: // offset by 10% of box size and scale by axeslen -dump_image.cpp:/* ---------------------------------------------------------------------- */ -dump_image.cpp:/* ---------------------------------------------------------------------- */ -dump_image.cpp:/* ---------------------------------------------------------------------- */ -dump_image.cpp: // ptrs = list of ncount colornames separated by '/' -dump_image.cpp: while ((nextptr = strchr(ptr,'/'))) { -dump_image.cpp: ptrs[ncount++] = strtok(arg[2],"/"); -dump_image.cpp: while ((ptrs[ncount++] = strtok(NULL,"/"))); -dump_image.cpp: // assign each of ncount colors in round-robin fashion to types -dump_image.cpp: // ptrs = list of ncount colornames separated by '/' -dump_image.cpp: while ((nextptr = strchr(ptr,'/'))) { -dump_image.cpp: ptrs[ncount++] = strtok(arg[2],"/"); -dump_image.cpp: while ((ptrs[ncount++] = strtok(NULL,"/"))); -dump_image.cpp: // assign each of ncount colors in round-robin fashion to types -dump_local.cpp:/* ---------------------------------------------------------------------- -dump_local.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dump_local.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dump_local.cpp:------------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp: // expand args if any have wildcard character "*" -dump_local.cpp: // allocate field vectors -dump_local.cpp: // computes & fixes which the dump accesses -dump_local.cpp: // process attributes -dump_local.cpp: // setup format strings -dump_local.cpp: // setup column string -dump_local.cpp: // setup default label string -dump_local.cpp: // if wildcard expansion occurred, free earg memory from exapnd_args() -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp: // format = copy of default or user-specified line format -dump_local.cpp: // tokenize the format string and add space at end of each format element -dump_local.cpp: // if user-specified int/float format exists, use it instead -dump_local.cpp: // if user-specified column format exists, use it instead -dump_local.cpp: // lo priority = line, medium priority = int/float, hi priority = column -dump_local.cpp: // setup boundary string -dump_local.cpp: // setup function ptrs -dump_local.cpp: // find current ptr for each compute,fix,variable -dump_local.cpp: // check that fix frequency is acceptable -dump_local.cpp: // open single file, one time only -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp: // invoke Computes for local quantities -dump_local.cpp: // only if within a run or minimize -dump_local.cpp: // else require that computes are current -dump_local.cpp: // this prevents a compute from being invoked by the WriteDump class -dump_local.cpp: // nmine = # of local values I contribute -dump_local.cpp: // must be consistent for all input fields -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- -dump_local.cpp:------------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp: // customize by adding to if statement -dump_local.cpp: // compute value = c_ID -dump_local.cpp: // if no trailing [], then arg is set to 0, else arg is int between [] -dump_local.cpp: // fix value = f_ID -dump_local.cpp: // if no trailing [], then arg is set to 0, else arg is between [] -dump_local.cpp:/* ---------------------------------------------------------------------- -dump_local.cpp:------------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- -dump_local.cpp:------------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- -dump_local.cpp:------------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- -dump_local.cpp:------------------------------------------------------------------------- */ -dump_local.cpp:/* ---------------------------------------------------------------------- */ -dump_movie.cpp:/* ---------------------------------------------------------------------- -dump_movie.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dump_movie.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dump_movie.cpp:------------------------------------------------------------------------- */ -dump_movie.cpp:/* ---------------------------------------------------------------------- -dump_movie.cpp:------------------------------------------------------------------------- */ -dump_movie.cpp:/* ---------------------------------------------------------------------- */ -dump_movie.cpp:/* ---------------------------------------------------------------------- */ -dump_movie.cpp:/* ---------------------------------------------------------------------- */ -dump_movie.cpp: // initialize image style circumventing multifile check -dump_movie.cpp:/* ---------------------------------------------------------------------- */ -dump_xyz.cpp:/* ---------------------------------------------------------------------- -dump_xyz.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -dump_xyz.cpp: http://lammps.sandia.gov, Sandia National Laboratories -dump_xyz.cpp:------------------------------------------------------------------------- */ -dump_xyz.cpp:/* ---------------------------------------------------------------------- */ -dump_xyz.cpp:/* ---------------------------------------------------------------------- */ -dump_xyz.cpp:/* ---------------------------------------------------------------------- */ -dump_xyz.cpp: // format = copy of default or user-specified line format -dump_xyz.cpp: // initialize typenames array to be backward compatible by default -dump_xyz.cpp: // a 32-bit int can be maximally 10 digits plus sign -dump_xyz.cpp: // setup function ptr -dump_xyz.cpp: // open single file, one time only -dump_xyz.cpp:/* ---------------------------------------------------------------------- */ -dump_xyz.cpp:/* ---------------------------------------------------------------------- */ -dump_xyz.cpp:/* ---------------------------------------------------------------------- */ -dump_xyz.cpp:/* ---------------------------------------------------------------------- -dump_xyz.cpp:------------------------------------------------------------------------- */ -dump_xyz.cpp:/* ---------------------------------------------------------------------- */ -dump_xyz.cpp:/* ---------------------------------------------------------------------- */ -dump_xyz.cpp:/* ---------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -error.cpp: http://lammps.sandia.gov, Sandia National Laboratories -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -error.cpp:/* ---------------------------------------------------------------------- -error.cpp:------------------------------------------------------------------------- */ -finish.cpp:/* ---------------------------------------------------------------------- -finish.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -finish.cpp: http://lammps.sandia.gov, Sandia National Laboratories -finish.cpp:------------------------------------------------------------------------- */ -finish.cpp:// local function prototypes, code at end of file -finish.cpp:/* ---------------------------------------------------------------------- */ -finish.cpp:/* ---------------------------------------------------------------------- */ -finish.cpp: // recompute natoms in case atoms have been lost -finish.cpp: // choose flavors of statistical output -finish.cpp: // flag determines caller -finish.cpp: // flag = 0 = just loop summary -finish.cpp: // flag = 1 = dynamics or minimization -finish.cpp: // flag = 2 = PRD -finish.cpp: // flag = 3 = TAD -finish.cpp: // flag = 4 = HYPER -finish.cpp: // turn off neighflag for Kspace partition of verlet/split integrator -finish.cpp: strncmp(update->integrate_style,"verlet/split",12) == 0 && -finish.cpp: // loop stats -finish.cpp: // overall loop time -finish.cpp: time_loop = tmp/nprocs; -finish.cpp: cpu_loop = tmp/nprocs; -finish.cpp: if (time_loop > 0.0) cpu_loop = cpu_loop/time_loop*100.0; -finish.cpp: // Gromacs/NAMD-style performance metric for suitable unit settings -finish.cpp: double t_step = ((double) time_loop) / ((double) update->nsteps); -finish.cpp: double step_t = 1.0/t_step; -finish.cpp: double tau_day = 24.0*3600.0 / t_step * update->dt / one_fs; -finish.cpp: const char perf[] = "Performance: %.3f tau/day, %.3f timesteps/s\n"; -finish.cpp: double hrs_ns = t_step / update->dt * 1000000.0 * one_fs / 3600.0; -finish.cpp: double ns_day = 24.0*3600.0 / t_step * update->dt / one_fs/1000000.0; -finish.cpp: "Performance: %.3f ns/day, %.3f hours/ns, %.3f timesteps/s\n"; -finish.cpp: // CPU use on MPI tasks and OpenMP threads -finish.cpp: // avoid division by zero for very short runs -finish.cpp: // get "Other" wall time for later use -finish.cpp: // minimization stats -finish.cpp: // PRD stats -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: if (me == 0) { // XXXX: replica comm, replica output -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: // TAD stats -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: // HYPER stats -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time = tmp/nprocs; -finish.cpp: time,time/time_loop*100.0); -finish.cpp: time,time/time_loop*100.0); -finish.cpp: // further timing breakdowns -finish.cpp: time = tmp/nprocs; -finish.cpp: if (screen) fprintf(screen,fmt,time,time/time_loop*100.0); -finish.cpp: if (logfile) fprintf(logfile,fmt,time,time/time_loop*100.0); -finish.cpp: "\nThread timing breakdown (MPI rank %d):\nTotal threaded time %.4g / %.1f%%\n"; -finish.cpp: // print thread breakdown only with full timer detail -finish.cpp: thr_total /= (double) nthreads; -finish.cpp: fprintf(screen,thr_hdr_fmt,me,thr_total,thr_total/time_loop*100.0); -finish.cpp: fprintf(logfile,thr_hdr_fmt,me,thr_total,thr_total/time_loop*100.0); -finish.cpp: "since GPU/CPU overlap is enabled\n" -finish.cpp: // FFT timing statistics -finish.cpp: // time3d,time1d = total time during run for 3d and 1d FFTs -finish.cpp: // loop on timing() until nsample FFTs require at least 1.0 CPU sec -finish.cpp: // time_kspace may be 0.0 if another partition is doing Kspace -finish.cpp: time3d = nsteps * time3d / nsample; -finish.cpp: time3d = tmp/nprocs; -finish.cpp: time1d = nsteps * time1d / nsample; -finish.cpp: time1d = tmp/nprocs; -finish.cpp: time_kspace = tmp/nprocs; -finish.cpp: if (time_kspace) fraction = time3d/time_kspace*100.0; -finish.cpp: flop3 = nfft*nflops/1.0e9/(time3d/nsteps); -finish.cpp: flop1 = nfft*nflops/1.0e9/(time1d/nsteps); -finish.cpp: // find a non-skip neighbor list containing half pairwise interactions -finish.cpp: // count neighbors in that list for stats purposes -finish.cpp: // allow it to be Kokkos neigh list as well -finish.cpp: // find a non-skip neighbor list containing full pairwise interactions -finish.cpp: // count neighbors in that list for stats purposes -finish.cpp: // allow it to be Kokkos neigh list as well -finish.cpp: fprintf(screen,"Ave neighs/atom = %g\n",nall/atom->natoms); -finish.cpp: fprintf(screen,"Ave special neighs/atom = %g\n", -finish.cpp: nspec_all/atom->natoms); -finish.cpp: fprintf(logfile,"Ave neighs/atom = %g\n",nall/atom->natoms); -finish.cpp: fprintf(logfile,"Ave special neighs/atom = %g\n", -finish.cpp: nspec_all/atom->natoms); -finish.cpp:/* ---------------------------------------------------------------------- */ -finish.cpp: ave = tmp/ntotal; -finish.cpp: else m = static_cast ((data[i]-min)/del * nhisto); -finish.cpp:/* ---------------------------------------------------------------------- */ -finish.cpp: if (time/time_loop < 0.001) // insufficient timer resolution! -finish.cpp: time_cpu = time_cpu / time; -finish.cpp: time = tmp/nprocs; -finish.cpp: time_sq = tmp/nprocs; -finish.cpp: time_cpu = tmp/nprocs*100.0; -finish.cpp: // % variance from the average as measure of load imbalance -finish.cpp: if ((time > 0.001) && ((time_sq/time - time) > 1.0e-10)) -finish.cpp: time_sq = sqrt(time_sq/time - time)*100.0; -finish.cpp: tmp = time/time_loop*100.0; -finish.cpp: time_loop = 100.0/time_loop; -finish.cpp:/* ---------------------------------------------------------------------- */ -finish.cpp: time_avg /= nthreads; -finish.cpp: time_std /= nthreads; -finish.cpp: time_total /= nthreads; -finish.cpp: if ((time_avg > 0.001) && ((time_std/time_avg -time_avg) > 1.0e-10)) -finish.cpp: time_std = sqrt(time_std/time_avg - time_avg)*100.0; -finish.cpp: time_avg/time_total*100.0); -finish.cpp: time_avg/time_total*100.0); -fix_adapt.cpp:/* ---------------------------------------------------------------------- -fix_adapt.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_adapt.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_adapt.cpp:------------------------------------------------------------------------- */ -fix_adapt.cpp:/* ---------------------------------------------------------------------- */ -fix_adapt.cpp: // count # of adaptations -fix_adapt.cpp: // parse keywords -fix_adapt.cpp: // optional keywords -fix_adapt.cpp: // allocate pair style arrays -fix_adapt.cpp: // allocate bond style arrays: -fix_adapt.cpp:/* ---------------------------------------------------------------------- */ -fix_adapt.cpp: // check nfix in case all fixes have already been deleted -fix_adapt.cpp:/* ---------------------------------------------------------------------- */ -fix_adapt.cpp:/* ---------------------------------------------------------------------- -fix_adapt.cpp:------------------------------------------------------------------------- */ -fix_adapt.cpp: // new id = fix-ID + FIX_STORE_ATTRIBUTE -fix_adapt.cpp: // new fix group = group for this fix -fix_adapt.cpp:/* ---------------------------------------------------------------------- */ -fix_adapt.cpp: // allow a dynamic group only if ATOM attribute not used -fix_adapt.cpp: // setup and error checks -fix_adapt.cpp: // if ad->pstyle has trailing sub-style annotation ":N", -fix_adapt.cpp: // strip it for pstyle arg to pair_match() and set nsub = N -fix_adapt.cpp: // this should work for appended suffixes as well -fix_adapt.cpp: strcat(psuffix,"/"); -fix_adapt.cpp: // for pair styles only parameters that are 2-d arrays in atom types or -fix_adapt.cpp: // scalars are supported -fix_adapt.cpp: // if pair hybrid, test that ilo,ihi,jlo,jhi are valid for sub-style -fix_adapt.cpp: strcmp(force->pair_style,"hybrid/overlay") == 0) { -fix_adapt.cpp: strcat(bsuffix,"/"); -fix_adapt.cpp: // for bond styles, use a vector -fix_adapt.cpp: // make copy of original pair/bond array values -fix_adapt.cpp: // fixes that store initial per-atom values -fix_adapt.cpp:/* ---------------------------------------------------------------------- */ -fix_adapt.cpp:/* ---------------------------------------------------------------------- */ -fix_adapt.cpp:/* ---------------------------------------------------------------------- */ -fix_adapt.cpp:/* ---------------------------------------------------------------------- */ -fix_adapt.cpp:/* ---------------------------------------------------------------------- */ -fix_adapt.cpp:/* ---------------------------------------------------------------------- -fix_adapt.cpp:------------------------------------------------------------------------- */ -fix_adapt.cpp: // variable evaluation may invoke computes so wrap with clear/add -fix_adapt.cpp: // set global scalar or type pair array values -fix_adapt.cpp: // set bond type array values: -fix_adapt.cpp: // set kspace scale factor -fix_adapt.cpp: // set per atom values, also make changes for ghost atoms -fix_adapt.cpp: // reset radius from diameter -fix_adapt.cpp: // also scale rmass to new value -fix_adapt.cpp: density = rmass[i] / (4.0*MY_PI/3.0 * -fix_adapt.cpp: rmass[i] = 4.0*MY_PI/3.0 * -fix_adapt.cpp: // re-initialize pair styles if any PAIR settings were changed -fix_adapt.cpp: // ditto for bond styles if any BOND setitings were changes -fix_adapt.cpp: // this resets other coeffs that may depend on changed values, -fix_adapt.cpp: // and also offset and tail corrections -fix_adapt.cpp: // reset KSpace charges if charges have changed -fix_adapt.cpp:/* ---------------------------------------------------------------------- -fix_adapt.cpp:------------------------------------------------------------------------- */ -fix_adapt.cpp: density = rmass[i] / (4.0*MY_PI/3.0 * -fix_adapt.cpp: rmass[i] = 4.0*MY_PI/3.0 * radius[i]*radius[i]*radius[i] * density; -fix_adapt.cpp:/* ---------------------------------------------------------------------- -fix_adapt.cpp:------------------------------------------------------------------------- */ -fix_addforce.cpp:/* ---------------------------------------------------------------------- -fix_addforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_addforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_addforce.cpp:------------------------------------------------------------------------- */ -fix_addforce.cpp:/* ---------------------------------------------------------------------- */ -fix_addforce.cpp: // optional args -fix_addforce.cpp:/* ---------------------------------------------------------------------- */ -fix_addforce.cpp:/* ---------------------------------------------------------------------- */ -fix_addforce.cpp:/* ---------------------------------------------------------------------- */ -fix_addforce.cpp: // check variables -fix_addforce.cpp: // set index and check validity of region -fix_addforce.cpp:/* ---------------------------------------------------------------------- */ -fix_addforce.cpp:/* ---------------------------------------------------------------------- */ -fix_addforce.cpp:/* ---------------------------------------------------------------------- */ -fix_addforce.cpp: // update region if necessary -fix_addforce.cpp: // reallocate sforce array if necessary -fix_addforce.cpp: // foriginal[0] = "potential energy" for added force -fix_addforce.cpp: // foriginal[123] = force on atoms before extra force added -fix_addforce.cpp: // constant force -fix_addforce.cpp: // potential energy = - x dot f in unwrapped coords -fix_addforce.cpp: // variable force, wrap with clear/add -fix_addforce.cpp: // potential energy = evar if defined, else 0.0 -fix_addforce.cpp: // wrap with clear/add -fix_addforce.cpp:/* ---------------------------------------------------------------------- */ -fix_addforce.cpp:/* ---------------------------------------------------------------------- */ -fix_addforce.cpp:/* ---------------------------------------------------------------------- -fix_addforce.cpp:------------------------------------------------------------------------- */ -fix_addforce.cpp: // only sum across procs one time -fix_addforce.cpp:/* ---------------------------------------------------------------------- -fix_addforce.cpp:------------------------------------------------------------------------- */ -fix_addforce.cpp: // only sum across procs one time -fix_addforce.cpp:/* ---------------------------------------------------------------------- -fix_addforce.cpp:------------------------------------------------------------------------- */ -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- -fix_ave_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_ave_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_ave_atom.cpp:------------------------------------------------------------------------- */ -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_atom.cpp: if (narg < 7) error->all(FLERR,"Illegal fix ave/atom command"); -fix_ave_atom.cpp: // expand args if any have wildcard character "*" -fix_ave_atom.cpp: // this can reset nvalues -fix_ave_atom.cpp: // parse values -fix_ave_atom.cpp: error->all(FLERR,"Illegal fix ave/atom command"); -fix_ave_atom.cpp: } else error->all(FLERR,"Illegal fix ave/atom command"); -fix_ave_atom.cpp: // if wildcard expansion occurred, free earg memory from exapnd_args() -fix_ave_atom.cpp: // setup and error check -fix_ave_atom.cpp: // for fix inputs, check that fix frequency is acceptable -fix_ave_atom.cpp: error->all(FLERR,"Illegal fix ave/atom command"); -fix_ave_atom.cpp: error->all(FLERR,"Illegal fix ave/atom command"); -fix_ave_atom.cpp: error->all(FLERR,"Compute ID for fix ave/atom does not exist"); -fix_ave_atom.cpp: "Fix ave/atom compute does not calculate per-atom values"); -fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom compute does not " -fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom compute does not " -fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom compute array is accessed out-of-range"); -fix_ave_atom.cpp: error->all(FLERR,"Fix ID for fix ave/atom does not exist"); -fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom fix does not calculate per-atom values"); -fix_ave_atom.cpp: "Fix ave/atom fix does not calculate a per-atom vector"); -fix_ave_atom.cpp: "Fix ave/atom fix does not calculate a per-atom array"); -fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom fix array is accessed out-of-range"); -fix_ave_atom.cpp: "Fix for fix ave/atom not computed at compatible time"); -fix_ave_atom.cpp: error->all(FLERR,"Variable name for fix ave/atom does not exist"); -fix_ave_atom.cpp: error->all(FLERR,"Fix ave/atom variable is not atom-style variable"); -fix_ave_atom.cpp: // this fix produces either a per-atom vector or array -fix_ave_atom.cpp: // perform initial allocation of atom-based array -fix_ave_atom.cpp: // register with Atom class -fix_ave_atom.cpp: // zero the array since dump may access it on timestep 0 -fix_ave_atom.cpp: // zero the array since a variable may access it before first run -fix_ave_atom.cpp: // nvalid = next step on which end_of_step does something -fix_ave_atom.cpp: // add nvalid to all computes that store invocation times -fix_ave_atom.cpp: // since don't know a priori which are invoked by this fix -fix_ave_atom.cpp: // once in end_of_step() can set timestep for ones actually invoked -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_atom.cpp: // unregister callback to this fix from Atom class -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_atom.cpp: // set indices and check validity of all computes,fixes,variables -fix_ave_atom.cpp: error->all(FLERR,"Compute ID for fix ave/atom does not exist"); -fix_ave_atom.cpp: error->all(FLERR,"Fix ID for fix ave/atom does not exist"); -fix_ave_atom.cpp: error->all(FLERR,"Variable name for fix ave/atom does not exist"); -fix_ave_atom.cpp: // need to reset nvalid if nvalid < ntimestep b/c minimize was performed -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- -fix_ave_atom.cpp:------------------------------------------------------------------------- */ -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_atom.cpp: // skip if not step which requires doing something -fix_ave_atom.cpp: // error check if timestep was reset in an invalid manner -fix_ave_atom.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/atom"); -fix_ave_atom.cpp: // zero if first step -fix_ave_atom.cpp: // accumulate results of attributes,computes,fixes,variables to local copy -fix_ave_atom.cpp: // compute/fix/variable may invoke computes so wrap with clear/add -fix_ave_atom.cpp: // invoke compute if not previously invoked -fix_ave_atom.cpp: // access fix fields, guaranteed to be ready -fix_ave_atom.cpp: // evaluate atom-style variable -fix_ave_atom.cpp: // final argument = 1 sums result to array -fix_ave_atom.cpp: // done if irepeat < nrepeat -fix_ave_atom.cpp: // else reset irepeat and nvalid -fix_ave_atom.cpp: // average the final result for the Nfreq timestep -fix_ave_atom.cpp: array[i][m] /= repeat; -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- -fix_ave_atom.cpp:------------------------------------------------------------------------- */ -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- -fix_ave_atom.cpp:------------------------------------------------------------------------- */ -fix_ave_atom.cpp: memory->grow(array,nmax,nvalues,"fix_ave/atom:array"); -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- -fix_ave_atom.cpp:------------------------------------------------------------------------- */ -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- -fix_ave_atom.cpp:------------------------------------------------------------------------- */ -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- -fix_ave_atom.cpp:------------------------------------------------------------------------- */ -fix_ave_atom.cpp:/* ---------------------------------------------------------------------- -fix_ave_atom.cpp:------------------------------------------------------------------------- */ -fix_ave_atom.cpp: bigint nvalid = (update->ntimestep/peratom_freq)*peratom_freq + peratom_freq; -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- -fix_ave_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_ave_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_ave_chunk.cpp:------------------------------------------------------------------------- */ -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_chunk.cpp: if (narg < 7) error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: // expand args if any have wildcard character "*" -fix_ave_chunk.cpp: // parse values until one isn't recognized -fix_ave_chunk.cpp: } else if (strcmp(arg[iarg],"density/number") == 0) { -fix_ave_chunk.cpp: } else if (strcmp(arg[iarg],"density/mass") == 0) { -fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: if (nvalues == 0) error->all(FLERR,"No values in fix ave/chunk command"); -fix_ave_chunk.cpp: // optional args -fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: } else error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: else error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: sprintf(str,"Cannot open fix ave/chunk file %s",arg[iarg+1]); -fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: } else error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: // setup and error check -fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: error->all(FLERR,"Illegal fix ave/chunk command"); -fix_ave_chunk.cpp: error->all(FLERR,"Compute ID for fix ave/chunk does not exist"); -fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk compute does not " -fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk compute does not " -fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk compute does not " -fix_ave_chunk.cpp: "Fix ave/chunk compute vector is accessed out-of-range"); -fix_ave_chunk.cpp: error->all(FLERR,"Fix ID for fix ave/chunk does not exist"); -fix_ave_chunk.cpp: "Fix ave/chunk fix does not calculate per-atom values"); -fix_ave_chunk.cpp: "Fix ave/chunk fix does not calculate a per-atom vector"); -fix_ave_chunk.cpp: "Fix ave/chunk fix does not calculate a per-atom array"); -fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk fix vector is accessed out-of-range"); -fix_ave_chunk.cpp: error->all(FLERR,"Variable name for fix ave/chunk does not exist"); -fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk variable is not atom-style variable"); -fix_ave_chunk.cpp: // increment lock counter in compute chunk/atom -fix_ave_chunk.cpp: // only if nrepeat > 1 or ave = RUNNING/WINDOW, -fix_ave_chunk.cpp: // so that locking spans multiple timesteps -fix_ave_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk"); -fix_ave_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -fix_ave_chunk.cpp: error->all(FLERR,"Fix ave/chunk does not use chunk/atom compute"); -fix_ave_chunk.cpp: // print file comment lines -fix_ave_chunk.cpp: // if wildcard expansion occurred, free earg memory from expand_args() -fix_ave_chunk.cpp: // wait to do this until after file comment lines are printed -fix_ave_chunk.cpp: // this fix produces a global array -fix_ave_chunk.cpp: // size_array_rows is variable and set by allocate() -fix_ave_chunk.cpp: // initializations -fix_ave_chunk.cpp: // nvalid = next step on which end_of_step does something -fix_ave_chunk.cpp: // add nvalid to all computes that store invocation times -fix_ave_chunk.cpp: // since don't know a priori which are invoked by this fix -fix_ave_chunk.cpp: // once in end_of_step() can set timestep for ones actually invoked -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_chunk.cpp: // decrement lock counter in compute chunk/atom, it if still exists -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_chunk.cpp: // set indices and check validity of all computes,fixes,variables -fix_ave_chunk.cpp: // check that fix frequency is acceptable -fix_ave_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for fix ave/chunk"); -fix_ave_chunk.cpp: error->all(FLERR,"Compute ID for fix ave/chunk does not exist"); -fix_ave_chunk.cpp: error->all(FLERR,"Fix ID for fix ave/chunk does not exist"); -fix_ave_chunk.cpp: "Fix for fix ave/chunk not computed at compatible time"); -fix_ave_chunk.cpp: error->all(FLERR,"Variable name for fix ave/chunk does not exist"); -fix_ave_chunk.cpp: // need to reset nvalid if nvalid < ntimestep b/c minimize was performed -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- -fix_ave_chunk.cpp: do not call setup_chunks(), even though fix ave/spatial called setup_bins() -fix_ave_chunk.cpp: b/c could cause nchunk to change if Nfreq epoch crosses 2 runs -fix_ave_chunk.cpp:------------------------------------------------------------------------- */ -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_chunk.cpp: // skip if not step which requires doing something -fix_ave_chunk.cpp: // error check if timestep was reset in an invalid manner -fix_ave_chunk.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/chunk"); -fix_ave_chunk.cpp: // first sample within single Nfreq epoch -fix_ave_chunk.cpp: // zero out arrays that accumulate over many samples, but not across epochs -fix_ave_chunk.cpp: // invoke setup_chunks() to determine current nchunk -fix_ave_chunk.cpp: // re-allocate per-chunk arrays if needed -fix_ave_chunk.cpp: // invoke lock() in two cases: -fix_ave_chunk.cpp: // if nrepeat > 1: so nchunk cannot change until Nfreq epoch is over, -fix_ave_chunk.cpp: // will be unlocked on last repeat of this Nfreq -fix_ave_chunk.cpp: // if ave = RUNNING/WINDOW and not yet locked: -fix_ave_chunk.cpp: // set forever, will be unlocked in fix destructor -fix_ave_chunk.cpp: // wrap setup_chunks in clearstep/addstep b/c it may invoke computes -fix_ave_chunk.cpp: // both nevery and nfreq are future steps, -fix_ave_chunk.cpp: // since call below to cchunk->ichunk() -fix_ave_chunk.cpp: // does not re-invoke internal cchunk compute on this same step -fix_ave_chunk.cpp: // if any DENSITY requested, invoke setup_chunks() on each sampling step -fix_ave_chunk.cpp: // nchunk will not change but bin volumes might, e.g. for NPT simulation -fix_ave_chunk.cpp: // zero out arrays for one sample -fix_ave_chunk.cpp: // compute chunk/atom assigns atoms to chunk IDs -fix_ave_chunk.cpp: // extract ichunk index vector from compute -fix_ave_chunk.cpp: // ichunk = 1 to Nchunk for included atoms, 0 for excluded atoms -fix_ave_chunk.cpp: // wrap compute_ichunk in clearstep/addstep b/c it may invoke computes -fix_ave_chunk.cpp: // perform the computation for one sample -fix_ave_chunk.cpp: // count # of atoms in each bin -fix_ave_chunk.cpp: // accumulate results of attributes,computes,fixes,variables to local copy -fix_ave_chunk.cpp: // sum within each chunk, only include atoms in fix group -fix_ave_chunk.cpp: // compute/fix/variable may invoke computes so wrap with clear/add -fix_ave_chunk.cpp: // V,F adds velocities,forces to values -fix_ave_chunk.cpp: // DENSITY_NUMBER adds 1 to values -fix_ave_chunk.cpp: // DENSITY_MASS or MASS adds mass to values -fix_ave_chunk.cpp: // TEMPERATURE adds KE to values -fix_ave_chunk.cpp: // subtract and restore velocity bias if requested -fix_ave_chunk.cpp: // COMPUTE adds its scalar or vector component to values -fix_ave_chunk.cpp: // invoke compute if not previously invoked -fix_ave_chunk.cpp: // FIX adds its scalar or vector component to values -fix_ave_chunk.cpp: // access fix fields, guaranteed to be ready -fix_ave_chunk.cpp: // VARIABLE adds its per-atom quantities to values -fix_ave_chunk.cpp: // evaluate atom-style variable -fix_ave_chunk.cpp: memory->create(varatom,maxvar,"ave/chunk:varatom"); -fix_ave_chunk.cpp: // process the current sample -fix_ave_chunk.cpp: // if normflag = ALL, accumulate values,count separately to many -fix_ave_chunk.cpp: // if normflag = SAMPLE, one = value/count, accumulate one to many -fix_ave_chunk.cpp: // count is MPI summed here, value is MPI summed below across samples -fix_ave_chunk.cpp: // exception is TEMPERATURE: normalize by DOF -fix_ave_chunk.cpp: // exception is DENSITY_NUMBER: -fix_ave_chunk.cpp: // normalize by bin volume, not by atom count -fix_ave_chunk.cpp: // exception is DENSITY_MASS: -fix_ave_chunk.cpp: // scale by mv2d, normalize by bin volume, not by atom count -fix_ave_chunk.cpp: // exception is scaleflag = NOSCALE (norm = NONE): -fix_ave_chunk.cpp: // no normalize by atom count -fix_ave_chunk.cpp: // check last so other options can take precedence -fix_ave_chunk.cpp: values_many[m][j] += mvv2e*values_one[m][j] / -fix_ave_chunk.cpp: if (volflag == SCALAR) values_one[m][j] /= chunk_volume_scalar; -fix_ave_chunk.cpp: else values_one[m][j] /= chunk_volume_vec[m]; -fix_ave_chunk.cpp: if (volflag == SCALAR) values_one[m][j] /= chunk_volume_scalar; -fix_ave_chunk.cpp: else values_one[m][j] /= chunk_volume_vec[m]; -fix_ave_chunk.cpp: values_many[m][j] += values_one[m][j]/count_many[m]; -fix_ave_chunk.cpp: // done if irepeat < nrepeat -fix_ave_chunk.cpp: // else reset irepeat and nvalid -fix_ave_chunk.cpp: // unlock compute chunk/atom at end of Nfreq epoch -fix_ave_chunk.cpp: // do not unlock if ave = RUNNING or WINDOW -fix_ave_chunk.cpp: // time average across samples -fix_ave_chunk.cpp: // if normflag = ALL, final is total value / total count -fix_ave_chunk.cpp: // exception is TEMPERATURE: normalize by DOF for total count -fix_ave_chunk.cpp: // exception is DENSITY_NUMBER: -fix_ave_chunk.cpp: // normalize by final bin_volume and repeat, not by total count -fix_ave_chunk.cpp: // exception is DENSITY_MASS: -fix_ave_chunk.cpp: // scale by mv2d, normalize by bin volume and repeat, not by total count -fix_ave_chunk.cpp: // exception is scaleflag == NOSCALE: -fix_ave_chunk.cpp: // normalize by repeat, not by total count -fix_ave_chunk.cpp: // check last so other options can take precedence -fix_ave_chunk.cpp: // if normflag = SAMPLE, final is sum of ave / repeat -fix_ave_chunk.cpp: values_sum[m][j] *= mvv2e / ((cdof + adof*count_sum[m]) * boltz); -fix_ave_chunk.cpp: if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar; -fix_ave_chunk.cpp: else values_sum[m][j] /= chunk_volume_vec[m]; -fix_ave_chunk.cpp: values_sum[m][j] /= repeat; -fix_ave_chunk.cpp: if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar; -fix_ave_chunk.cpp: else values_sum[m][j] /= chunk_volume_vec[m]; -fix_ave_chunk.cpp: values_sum[m][j] *= mv2d/repeat; -fix_ave_chunk.cpp: values_sum[m][j] /= repeat; -fix_ave_chunk.cpp: values_sum[m][j] /= count_sum[m]; -fix_ave_chunk.cpp: count_sum[m] /= repeat; -fix_ave_chunk.cpp: for (j = 0; j < nvalues; j++) values_sum[m][j] /= repeat; -fix_ave_chunk.cpp: count_sum[m] /= repeat; -fix_ave_chunk.cpp: // if ave = ONE, only single Nfreq timestep value is needed -fix_ave_chunk.cpp: // if ave = RUNNING, combine with all previous Nfreq timestep values -fix_ave_chunk.cpp: // if ave = WINDOW, comine with nwindow most recent Nfreq timestep values -fix_ave_chunk.cpp: // output result to file -fix_ave_chunk.cpp: fprintf(fp," %d %g",m+1,count_total[m]/normcount); -fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); -fix_ave_chunk.cpp: count_total[m]/normcount); -fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); -fix_ave_chunk.cpp: count_total[m]/normcount); -fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); -fix_ave_chunk.cpp: coord[m][0],coord[m][1],coord[m][2],count_total[m]/normcount); -fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); -fix_ave_chunk.cpp: fprintf(fp," %d %d %g",m+1,chunkID[m],count_total[m]/normcount); -fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); -fix_ave_chunk.cpp: count_total[m]/normcount); -fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); -fix_ave_chunk.cpp: count_total[m]/normcount); -fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); -fix_ave_chunk.cpp: coord[j-1][1],coord[j-1][2],count_total[m]/normcount); -fix_ave_chunk.cpp: fprintf(fp,format,values_total[m][i]/normcount); -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- -fix_ave_chunk.cpp:------------------------------------------------------------------------- */ -fix_ave_chunk.cpp: // reallocate chunk arrays if needed -fix_ave_chunk.cpp: memory->grow(count_one,nchunk,"ave/chunk:count_one"); -fix_ave_chunk.cpp: memory->grow(count_many,nchunk,"ave/chunk:count_many"); -fix_ave_chunk.cpp: memory->grow(count_sum,nchunk,"ave/chunk:count_sum"); -fix_ave_chunk.cpp: memory->grow(count_total,nchunk,"ave/chunk:count_total"); -fix_ave_chunk.cpp: memory->grow(values_one,nchunk,nvalues,"ave/chunk:values_one"); -fix_ave_chunk.cpp: memory->grow(values_many,nchunk,nvalues,"ave/chunk:values_many"); -fix_ave_chunk.cpp: memory->grow(values_sum,nchunk,nvalues,"ave/chunk:values_sum"); -fix_ave_chunk.cpp: memory->grow(values_total,nchunk,nvalues,"ave/chunk:values_total"); -fix_ave_chunk.cpp: // only allocate count and values list for ave = WINDOW -fix_ave_chunk.cpp: memory->create(count_list,nwindow,nchunk,"ave/chunk:count_list"); -fix_ave_chunk.cpp: "ave/chunk:values_list"); -fix_ave_chunk.cpp: // reinitialize regrown count/values total since they accumulate -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- -fix_ave_chunk.cpp:------------------------------------------------------------------------- */ -fix_ave_chunk.cpp: if (j < 0) return count_total[i]/normcount; -fix_ave_chunk.cpp: return values_total[i][j]/normcount; -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- -fix_ave_chunk.cpp:------------------------------------------------------------------------- */ -fix_ave_chunk.cpp: bigint nvalid = (update->ntimestep/nfreq)*nfreq + nfreq; -fix_ave_chunk.cpp:/* ---------------------------------------------------------------------- -fix_ave_chunk.cpp:------------------------------------------------------------------------- */ -fix_ave_chunk.cpp: double bytes = maxvar * sizeof(double); // varatom -fix_ave_chunk.cpp: bytes += 4*maxchunk * sizeof(double); // count one,many,sum,total -fix_ave_chunk.cpp: bytes += nvalues*maxchunk * sizeof(double); // values one,many,sum,total -fix_ave_chunk.cpp: bytes += nwindow*maxchunk * sizeof(double); // count_list -fix_ave_chunk.cpp: bytes += nwindow*maxchunk*nvalues * sizeof(double); // values_list -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- -fix_ave_correlate.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_ave_correlate.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_ave_correlate.cpp:------------------------------------------------------------------------- */ -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- -fix_ave_correlate.cpp:------------------------------------------------------------------------- */ -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_correlate.cpp: if (narg < 7) error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: // expand args if any have wildcard character "*" -fix_ave_correlate.cpp: // parse values until one isn't recognized -fix_ave_correlate.cpp: error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: // optional args -fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: else if (strcmp(arg[iarg+1],"auto/upper") == 0) type = AUTOUPPER; -fix_ave_correlate.cpp: else if (strcmp(arg[iarg+1],"auto/lower") == 0) type = AUTOLOWER; -fix_ave_correlate.cpp: else error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: else error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: sprintf(str,"Cannot open fix ave/correlate file %s",arg[iarg+1]); -fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: } else error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: // setup and error check -fix_ave_correlate.cpp: // for fix inputs, check that fix frequency is acceptable -fix_ave_correlate.cpp: error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: error->all(FLERR,"Illegal fix ave/correlate command"); -fix_ave_correlate.cpp: error->all(FLERR,"Compute ID for fix ave/correlate does not exist"); -fix_ave_correlate.cpp: "Fix ave/correlate compute does not calculate a scalar"); -fix_ave_correlate.cpp: "Fix ave/correlate compute does not calculate a vector"); -fix_ave_correlate.cpp: error->all(FLERR,"Fix ave/correlate compute vector " -fix_ave_correlate.cpp: error->all(FLERR,"Fix ID for fix ave/correlate does not exist"); -fix_ave_correlate.cpp: error->all(FLERR,"Fix ave/correlate fix does not calculate a scalar"); -fix_ave_correlate.cpp: error->all(FLERR,"Fix ave/correlate fix does not calculate a vector"); -fix_ave_correlate.cpp: "Fix ave/correlate fix vector is accessed out-of-range"); -fix_ave_correlate.cpp: error->all(FLERR,"Fix for fix ave/correlate " -fix_ave_correlate.cpp: error->all(FLERR,"Variable name for fix ave/correlate does not exist"); -fix_ave_correlate.cpp: "Fix ave/correlate variable is not equal-style variable"); -fix_ave_correlate.cpp: "Fix ave/correlate variable is not vector-style variable"); -fix_ave_correlate.cpp: // npair = # of correlation pairs to calculate -fix_ave_correlate.cpp: if (type == UPPER || type == LOWER) npair = nvalues*(nvalues-1)/2; -fix_ave_correlate.cpp: if (type == AUTOUPPER || type == AUTOLOWER) npair = nvalues*(nvalues+1)/2; -fix_ave_correlate.cpp: // print file comment lines -fix_ave_correlate.cpp: // if wildcard expansion occurred, free earg memory from expand_args() -fix_ave_correlate.cpp: // wait to do this until after file comment lines are printed -fix_ave_correlate.cpp: // allocate and initialize memory for averaging -fix_ave_correlate.cpp: // set count and corr to zero since they accumulate -fix_ave_correlate.cpp: // also set save versions to zero in case accessed via compute_array() -fix_ave_correlate.cpp: memory->create(values,nrepeat,nvalues,"ave/correlate:values"); -fix_ave_correlate.cpp: memory->create(count,nrepeat,"ave/correlate:count"); -fix_ave_correlate.cpp: memory->create(save_count,nrepeat,"ave/correlate:save_count"); -fix_ave_correlate.cpp: memory->create(corr,nrepeat,npair,"ave/correlate:corr"); -fix_ave_correlate.cpp: memory->create(save_corr,nrepeat,npair,"ave/correlate:save_corr"); -fix_ave_correlate.cpp: // this fix produces a global array -fix_ave_correlate.cpp: // nvalid = next step on which end_of_step does something -fix_ave_correlate.cpp: // add nvalid to all computes that store invocation times -fix_ave_correlate.cpp: // since don't know a priori which are invoked by this fix -fix_ave_correlate.cpp: // once in end_of_step() can set timestep for ones actually invoked -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_correlate.cpp: // set current indices for all computes,fixes,variables -fix_ave_correlate.cpp: error->all(FLERR,"Compute ID for fix ave/correlate does not exist"); -fix_ave_correlate.cpp: error->all(FLERR,"Fix ID for fix ave/correlate does not exist"); -fix_ave_correlate.cpp: error->all(FLERR,"Variable name for fix ave/correlate does not exist"); -fix_ave_correlate.cpp: // need to reset nvalid if nvalid < ntimestep b/c minimize was performed -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- -fix_ave_correlate.cpp:------------------------------------------------------------------------- */ -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_correlate.cpp: // skip if not step which requires doing something -fix_ave_correlate.cpp: // error check if timestep was reset in an invalid manner -fix_ave_correlate.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/correlate"); -fix_ave_correlate.cpp: // accumulate results of computes,fixes,variables to origin -fix_ave_correlate.cpp: // compute/fix/variable may invoke computes so wrap with clear/add -fix_ave_correlate.cpp: // lastindex = index in values ring of latest time sample -fix_ave_correlate.cpp: // invoke compute if not previously invoked -fix_ave_correlate.cpp: // access fix fields, guaranteed to be ready -fix_ave_correlate.cpp: // evaluate equal-style or vector-style variable -fix_ave_correlate.cpp: // fistindex = index in values ring of earliest time sample -fix_ave_correlate.cpp: // nsample = number of time samples in values ring -fix_ave_correlate.cpp: // calculate all Cij() enabled by latest values -fix_ave_correlate.cpp: // save results in save_count and save_corr -fix_ave_correlate.cpp: save_corr[i][j] = prefactor*corr[i][j]/count[i]; -fix_ave_correlate.cpp: // output result to file -fix_ave_correlate.cpp: fprintf(fp," %g",prefactor*corr[i][j]/count[i]); -fix_ave_correlate.cpp: // zero accumulation if requested -fix_ave_correlate.cpp: // recalculate Cij(0) -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- -fix_ave_correlate.cpp:------------------------------------------------------------------------- */ -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- -fix_ave_correlate.cpp:------------------------------------------------------------------------- */ -fix_ave_correlate.cpp:/* ---------------------------------------------------------------------- -fix_ave_correlate.cpp:------------------------------------------------------------------------- */ -fix_ave_correlate.cpp: if (nvalid % nevery) nvalid = (nvalid/nevery)*nevery + nevery; -fix_aveforce.cpp:/* ---------------------------------------------------------------------- -fix_aveforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_aveforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_aveforce.cpp:------------------------------------------------------------------------- */ -fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ -fix_aveforce.cpp: // optional args -fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ -fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ -fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ -fix_aveforce.cpp: // check variables -fix_aveforce.cpp: // set index and check validity of region -fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ -fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ -fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ -fix_aveforce.cpp: // update region if necessary -fix_aveforce.cpp: // sum forces on participating atoms -fix_aveforce.cpp: // average the force on participating atoms -fix_aveforce.cpp: // add in requested amount, computed via variable evaluation if necessary -fix_aveforce.cpp: // wrap variable evaluation with clear/add -fix_aveforce.cpp: fave[0] = foriginal_all[0]/ncount + xvalue; -fix_aveforce.cpp: fave[1] = foriginal_all[1]/ncount + yvalue; -fix_aveforce.cpp: fave[2] = foriginal_all[2]/ncount + zvalue; -fix_aveforce.cpp: // set force of all participating atoms to same value -fix_aveforce.cpp: // only for active dimensions -fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ -fix_aveforce.cpp: // ave + extra force on selected RESPA level -fix_aveforce.cpp: // just ave on all other levels -fix_aveforce.cpp: fave[0] = foriginal_all[0]/ncount; -fix_aveforce.cpp: fave[1] = foriginal_all[1]/ncount; -fix_aveforce.cpp: fave[2] = foriginal_all[2]/ncount; -fix_aveforce.cpp:/* ---------------------------------------------------------------------- */ -fix_aveforce.cpp:/* ---------------------------------------------------------------------- -fix_aveforce.cpp:------------------------------------------------------------------------- */ -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_ave_histo.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_ave_histo.cpp:------------------------------------------------------------------------- */ -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_histo.cpp: if (narg < 10) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: // scan values to count them -fix_ave_histo.cpp: // then read options so know mode = SCALAR/VECTOR before re-reading values -fix_ave_histo.cpp: if (nvalues == 0) error->all(FLERR,"No values in fix ave/histo command"); -fix_ave_histo.cpp: // expand args if any have wildcard character "*" -fix_ave_histo.cpp: // this can reset nvalues -fix_ave_histo.cpp: // parse values -fix_ave_histo.cpp: error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: // if wildcard expansion occurred, free earg memory from expand_args() -fix_ave_histo.cpp: // setup and error check -fix_ave_histo.cpp: // kind = inputs are all global, or all per-atom, or all local -fix_ave_histo.cpp: // for fix inputs, check that fix frequency is acceptable -fix_ave_histo.cpp: error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (lo >= hi) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (nbins <= 0) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (c_id < 0) error->all(FLERR,"Fix ave/histo input is invalid compute"); -fix_ave_histo.cpp: else error->all(FLERR,"Fix ave/histo input is invalid compute"); -fix_ave_histo.cpp: if (f_id < 0) error->all(FLERR,"Fix ave/histo input is invalid fix"); -fix_ave_histo.cpp: else error->all(FLERR,"Fix ave/histo input is invalid fix"); -fix_ave_histo.cpp: if (ivariable < 0) error->all(FLERR,"Fix ave/histo input is invalid variable"); -fix_ave_histo.cpp: else error->all(FLERR,"Fix ave/histo input is invalid variable"); -fix_ave_histo.cpp: "Fix ave/histo inputs are not all global, peratom, or local"); -fix_ave_histo.cpp: "Fix ave/histo cannot input per-atom values in scalar mode"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo cannot input local values in scalar mode"); -fix_ave_histo.cpp: error->all(FLERR,"Compute ID for fix ave/histo does not exist"); -fix_ave_histo.cpp: "Fix ave/histo compute does not calculate a global scalar"); -fix_ave_histo.cpp: "Fix ave/histo compute does not calculate a global vector"); -fix_ave_histo.cpp: "Fix ave/histo compute vector is accessed out-of-range"); -fix_ave_histo.cpp: error->all(FLERR,"Compute ID for fix ave/histo does not exist"); -fix_ave_histo.cpp: "Fix ave/histo compute does not calculate a global vector"); -fix_ave_histo.cpp: "Fix ave/histo compute does not calculate a global array"); -fix_ave_histo.cpp: "Fix ave/histo compute array is accessed out-of-range"); -fix_ave_histo.cpp: error->all(FLERR,"Compute ID for fix ave/histo does not exist"); -fix_ave_histo.cpp: "Fix ave/histo compute does not calculate per-atom values"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo compute does not " -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo compute does not " -fix_ave_histo.cpp: "Fix ave/histo compute array is accessed out-of-range"); -fix_ave_histo.cpp: error->all(FLERR,"Compute ID for fix ave/histo does not exist"); -fix_ave_histo.cpp: "Fix ave/histo compute does not calculate local values"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo compute does not " -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo compute does not " -fix_ave_histo.cpp: "Fix ave/histo compute array is accessed out-of-range"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ID for fix ave/histo does not exist"); -fix_ave_histo.cpp: "Fix ave/histo fix does not calculate a global scalar"); -fix_ave_histo.cpp: "Fix ave/histo fix does not calculate a global vector"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix vector is accessed out-of-range"); -fix_ave_histo.cpp: "Fix for fix ave/histo not computed at compatible time"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ID for fix ave/histo does not exist"); -fix_ave_histo.cpp: "Fix ave/histo fix does not calculate a global vector"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not calculate a global array"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); -fix_ave_histo.cpp: "Fix for fix ave/histo not computed at compatible time"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ID for fix ave/histo does not exist"); -fix_ave_histo.cpp: "Fix ave/histo fix does not calculate per-atom values"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not " -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not " -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); -fix_ave_histo.cpp: "Fix for fix ave/histo not computed at compatible time"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ID for fix ave/histo does not exist"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not calculate local values"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not " -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix does not " -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo fix array is accessed out-of-range"); -fix_ave_histo.cpp: "Fix for fix ave/histo not computed at compatible time"); -fix_ave_histo.cpp: error->all(FLERR,"Variable name for fix ave/histo does not exist"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable is not equal-style variable"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable is not vector-style variable"); -fix_ave_histo.cpp: error->all(FLERR,"Variable name for fix ave/histo does not exist"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable is not vector-style variable"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable cannot be indexed"); -fix_ave_histo.cpp: error->all(FLERR,"Variable name for fix ave/histo does not exist"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable is not atom-style variable"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ave/histo variable cannot be indexed"); -fix_ave_histo.cpp: // print file comment lines -fix_ave_histo.cpp: else fprintf(fp,"# Bin Coord Count Count/Total\n"); -fix_ave_histo.cpp: // allocate and initialize memory for averaging -fix_ave_histo.cpp: memory->create(stats_list,nwindow,4,"ave/histo:stats_list"); -fix_ave_histo.cpp: memory->create(bin_list,nwindow,nbins,"ave/histo:bin_list"); -fix_ave_histo.cpp: // initializations -fix_ave_histo.cpp: // set coord to bin centers -fix_ave_histo.cpp: binsize = (hi-lo)/(nbins-2); -fix_ave_histo.cpp: bininv = 1.0/binsize; -fix_ave_histo.cpp: binsize = (hi-lo)/nbins; -fix_ave_histo.cpp: bininv = 1.0/binsize; -fix_ave_histo.cpp: // nvalid = next step on which end_of_step does something -fix_ave_histo.cpp: // add nvalid to all computes that store invocation times -fix_ave_histo.cpp: // since don't know a priori which are invoked by this fix -fix_ave_histo.cpp: // once in end_of_step() can set timestep for ones actually invoked -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_histo.cpp: // set current indices for all computes,fixes,variables -fix_ave_histo.cpp: error->all(FLERR,"Compute ID for fix ave/histo does not exist"); -fix_ave_histo.cpp: error->all(FLERR,"Fix ID for fix ave/histo does not exist"); -fix_ave_histo.cpp: error->all(FLERR,"Variable name for fix ave/histo does not exist"); -fix_ave_histo.cpp: // need to reset nvalid if nvalid < ntimestep b/c minimize was performed -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo.cpp:------------------------------------------------------------------------- */ -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_histo.cpp: // skip if not step which requires doing something -fix_ave_histo.cpp: // error check if timestep was reset in an invalid manner -fix_ave_histo.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/histo"); -fix_ave_histo.cpp: // zero if first step -fix_ave_histo.cpp: // accumulate results of computes,fixes,variables to local copy -fix_ave_histo.cpp: // compute/fix/variable may invoke computes so wrap with clear/add -fix_ave_histo.cpp: // atom attributes -fix_ave_histo.cpp: // invoke compute if not previously invoked -fix_ave_histo.cpp: // access fix fields, guaranteed to be ready -fix_ave_histo.cpp: // evaluate equal-style or vector-style or atom-style variable -fix_ave_histo.cpp: memory->create(vector,maxatom,"ave/histo:vector"); -fix_ave_histo.cpp: // done if irepeat < nrepeat -fix_ave_histo.cpp: // else reset irepeat and nvalid -fix_ave_histo.cpp: // merge histogram stats across procs if necessary -fix_ave_histo.cpp: // if ave = ONE, only single Nfreq timestep value is needed -fix_ave_histo.cpp: // if ave = RUNNING, combine with all previous Nfreq timestep values -fix_ave_histo.cpp: // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values -fix_ave_histo.cpp: // output result to file -fix_ave_histo.cpp: i+1,coord[i],bin_total[i],bin_total[i]/stats_total[0]); -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo.cpp:------------------------------------------------------------------------- */ -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo.cpp:------------------------------------------------------------------------- */ -fix_ave_histo.cpp: else if (stats_total[0] != 0.0) return bin_total[i]/stats_total[0]; -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo.cpp:------------------------------------------------------------------------- */ -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo.cpp:------------------------------------------------------------------------- */ -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo.cpp:------------------------------------------------------------------------- */ -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo.cpp:------------------------------------------------------------------------- */ -fix_ave_histo.cpp: // option defaults -fix_ave_histo.cpp: // optional args -fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: sprintf(str,"Cannot open fix ave/histo file %s",arg[iarg+1]); -fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: else error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: else error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: else error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp: } else error->all(FLERR,"Illegal fix ave/histo command"); -fix_ave_histo.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo.cpp:------------------------------------------------------------------------- */ -fix_ave_histo.cpp: bigint nvalid = (update->ntimestep/nfreq)*nfreq + nfreq; -fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo_weight.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_ave_histo_weight.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_ave_histo_weight.cpp:------------------------------------------------------------------------- */ -fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo_weight.cpp:------------------------------------------------------------------------- */ -fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_histo_weight.cpp: // nvalues = 2 required for histo/weight -fix_ave_histo_weight.cpp: if (nvalues != 2) error->all(FLERR,"Illegal fix ave/histo/weight command"); -fix_ave_histo_weight.cpp: // check that length of 2 values is the same -fix_ave_histo_weight.cpp: error->all(FLERR,"Fix ave/histo/weight value and weight vector " -fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_histo_weight.cpp: // skip if not step which requires doing something -fix_ave_histo_weight.cpp: // error check if timestep was reset in an invalid manner -fix_ave_histo_weight.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/histo"); -fix_ave_histo_weight.cpp: // zero if first step -fix_ave_histo_weight.cpp: // first calculate weight factors, then bin single value -fix_ave_histo_weight.cpp: // accumulate results of computes,fixes,variables to local copy -fix_ave_histo_weight.cpp: // compute/fix/variable may invoke computes so wrap with clear/add -fix_ave_histo_weight.cpp: // calculate weight factors which are 2nd value (i = 1) -fix_ave_histo_weight.cpp: // atom attributes -fix_ave_histo_weight.cpp: // invoke compute if not previously invoked -fix_ave_histo_weight.cpp: // access fix fields, guaranteed to be ready -fix_ave_histo_weight.cpp: error->all(FLERR,"Fix ave/histo/weight option not yet supported"); -fix_ave_histo_weight.cpp: // NOTE: need to allocate local storage -fix_ave_histo_weight.cpp: // evaluate equal-style variable -fix_ave_histo_weight.cpp: memory->create(vector,maxatom,"ave/histo/weight:vector"); -fix_ave_histo_weight.cpp: // bin values using weights, values are 1st value (i = 0) -fix_ave_histo_weight.cpp: // atom attributes -fix_ave_histo_weight.cpp: // invoke compute if not previously invoked -fix_ave_histo_weight.cpp: // access fix fields, guaranteed to be ready -fix_ave_histo_weight.cpp: // evaluate equal-style variable -fix_ave_histo_weight.cpp: memory->create(vector,maxatom,"ave/histo/weight:vector"); -fix_ave_histo_weight.cpp: // code beyond this point is identical to FixAveHisto -fix_ave_histo_weight.cpp: // done if irepeat < nrepeat -fix_ave_histo_weight.cpp: // else reset irepeat and nvalid -fix_ave_histo_weight.cpp: // merge histogram stats across procs if necessary -fix_ave_histo_weight.cpp: // if ave = ONE, only single Nfreq timestep value is needed -fix_ave_histo_weight.cpp: // if ave = RUNNING, combine with all previous Nfreq timestep values -fix_ave_histo_weight.cpp: // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values -fix_ave_histo_weight.cpp: // output result to file -fix_ave_histo_weight.cpp: i+1,coord[i],bin_total[i],bin_total[i]/stats_total[0]); -fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo_weight.cpp:------------------------------------------------------------------------- */ -fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo_weight.cpp:------------------------------------------------------------------------- */ -fix_ave_histo_weight.cpp:/* ---------------------------------------------------------------------- -fix_ave_histo_weight.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp:/* ---------------------------------------------------------------------- -fix_ave_time.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_ave_time.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_ave_time.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp:/* ---------------------------------------------------------------------- -fix_ave_time.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_time.cpp: if (narg < 7) error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: // scan values to count them -fix_ave_time.cpp: // then read options so know mode = SCALAR/VECTOR before re-reading values -fix_ave_time.cpp: if (nvalues == 0) error->all(FLERR,"No values in fix ave/time command"); -fix_ave_time.cpp: // expand args if any have wildcard character "*" -fix_ave_time.cpp: // this can reset nvalues -fix_ave_time.cpp: // parse values -fix_ave_time.cpp: error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: // set off columns now that nvalues is finalized -fix_ave_time.cpp: error->all(FLERR,"Invalid fix ave/time off column"); -fix_ave_time.cpp: // setup and error check -fix_ave_time.cpp: // for fix inputs, check that fix frequency is acceptable -fix_ave_time.cpp: // set variable_length if any compute is variable length -fix_ave_time.cpp: error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: error->all(FLERR,"Compute ID for fix ave/time does not exist"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time compute does not calculate a scalar"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time compute does not calculate a vector"); -fix_ave_time.cpp: "Fix ave/time compute vector is accessed out-of-range"); -fix_ave_time.cpp: error->all(FLERR,"Compute ID for fix ave/time does not exist"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time compute does not calculate a vector"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time compute does not calculate an array"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time compute array is accessed out-of-range"); -fix_ave_time.cpp: error->all(FLERR,"Fix ID for fix ave/time does not exist"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix does not calculate a scalar"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix does not calculate a vector"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix vector cannot be variable length"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix vector is accessed out-of-range"); -fix_ave_time.cpp: "Fix for fix ave/time not computed at compatible time"); -fix_ave_time.cpp: error->all(FLERR,"Fix ID for fix ave/time does not exist"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix does not calculate a vector"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix does not calculate an array"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix array cannot be variable length"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time fix array is accessed out-of-range"); -fix_ave_time.cpp: "Fix for fix ave/time not computed at compatible time"); -fix_ave_time.cpp: error->all(FLERR,"Variable name for fix ave/time does not exist"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time variable is not equal-style variable"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time variable is not vector-style variable"); -fix_ave_time.cpp: error->all(FLERR,"Variable name for fix ave/time does not exist"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time variable is not vector-style variable"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time mode vector variable cannot be indexed"); -fix_ave_time.cpp: // all_variable_length = 1 if all values are variable length -fix_ave_time.cpp: // any_variable_length = 1 if any values are variable length -fix_ave_time.cpp: // if VECTOR mode, check that all columns are same length -fix_ave_time.cpp: // nrows = # of rows in output array -fix_ave_time.cpp: // if all columns are variable length, just set nrows = 1 for now -fix_ave_time.cpp: memory->create(column,nrows,"ave/time:column"); -fix_ave_time.cpp: // enable locking of row count by this fix for computes of variable length -fix_ave_time.cpp: // only if nrepeat > 1 or ave = RUNNING/WINDOW, -fix_ave_time.cpp: // so that locking spans multiple timesteps -fix_ave_time.cpp: // print file comment lines -fix_ave_time.cpp: // for mode = VECTOR, cannot use arg to print -fix_ave_time.cpp: // since array args may have been expanded to multiple vectors -fix_ave_time.cpp: // if wildcard expansion occurred, free earg memory from expand_args() -fix_ave_time.cpp: // wait to do this until after file comment lines are printed -fix_ave_time.cpp: // allocate memory for averaging -fix_ave_time.cpp: memory->create(vector_list,nwindow,nvalues,"ave/time:vector_list"); -fix_ave_time.cpp: // this fix produces either a global scalar or vector or array -fix_ave_time.cpp: // SCALAR mode produces either a scalar or vector -fix_ave_time.cpp: // VECTOR mode produces either a vector or array -fix_ave_time.cpp: // intensive/extensive flags set by compute,fix,variable that produces value -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time cannot set output array " -fix_ave_time.cpp: "intensive/extensive from these inputs"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time cannot set output array " -fix_ave_time.cpp: "intensive/extensive from these inputs"); -fix_ave_time.cpp: // initializations -fix_ave_time.cpp: // set vector_total to zero since it accumulates -fix_ave_time.cpp: // array_total already zeroed in allocate_arrays -fix_ave_time.cpp: // nvalid = next step on which end_of_step does something -fix_ave_time.cpp: // add nvalid to all computes that store invocation times -fix_ave_time.cpp: // since don't know a priori which are invoked by this fix -fix_ave_time.cpp: // once in end_of_step() can set timestep for ones actually invoked -fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_time.cpp: // decrement lock counter in compute chunk/atom, it if still exists -fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_time.cpp: // set current indices for all computes,fixes,variables -fix_ave_time.cpp: error->all(FLERR,"Compute ID for fix ave/time does not exist"); -fix_ave_time.cpp: error->all(FLERR,"Fix ID for fix ave/time does not exist"); -fix_ave_time.cpp: error->all(FLERR,"Variable name for fix ave/time does not exist"); -fix_ave_time.cpp: // need to reset nvalid if nvalid < ntimestep b/c minimize was performed -fix_ave_time.cpp:/* ---------------------------------------------------------------------- -fix_ave_time.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_time.cpp: // skip if not step which requires doing something -fix_ave_time.cpp: // error check if timestep was reset in an invalid manner -fix_ave_time.cpp: error->all(FLERR,"Invalid timestep reset for fix ave/time"); -fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_time.cpp: // zero if first sample within single Nfreq epoch -fix_ave_time.cpp: // if any input is variable length, initialize current length -fix_ave_time.cpp: // check for exceeding length is done below -fix_ave_time.cpp: // accumulate results of computes,fixes,variables to local copy -fix_ave_time.cpp: // compute/fix/variable may invoke computes so wrap with clear/add -fix_ave_time.cpp: // invoke compute if not previously invoked -fix_ave_time.cpp: // insure no out-of-range access to variable-length compute vector -fix_ave_time.cpp: // access fix fields, guaranteed to be ready -fix_ave_time.cpp: // evaluate equal-style or vector-style variable -fix_ave_time.cpp: // insure no out-of-range access to vector-style variable -fix_ave_time.cpp: // add value to vector or just set directly if offcol is set -fix_ave_time.cpp: // done if irepeat < nrepeat -fix_ave_time.cpp: // else reset irepeat and nvalid -fix_ave_time.cpp: // average the final result for the Nfreq timestep -fix_ave_time.cpp: if (offcol[i] == 0) vector[i] /= repeat; -fix_ave_time.cpp: // if ave = ONE, only single Nfreq timestep value is needed -fix_ave_time.cpp: // if ave = RUNNING, combine with all previous Nfreq timestep values -fix_ave_time.cpp: // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values -fix_ave_time.cpp: // insure any columns with offcol set are effectively set to last value -fix_ave_time.cpp: // output result to file -fix_ave_time.cpp: for (i = 0; i < nvalues; i++) fprintf(fp,format,vector_total[i]/norm); -fix_ave_time.cpp:/* ---------------------------------------------------------------------- */ -fix_ave_time.cpp: // first sample within single Nfreq epoch -fix_ave_time.cpp: // zero out arrays that accumulate over many samples, but not across epochs -fix_ave_time.cpp: // invoke setup_chunks() to determine current nchunk -fix_ave_time.cpp: // re-allocate per-chunk arrays if needed -fix_ave_time.cpp: // invoke lock() in two cases: -fix_ave_time.cpp: // if nrepeat > 1: so nchunk cannot change until Nfreq epoch is over, -fix_ave_time.cpp: // will be unlocked on last repeat of this Nfreq -fix_ave_time.cpp: // if ave = RUNNING/WINDOW and not yet locked: -fix_ave_time.cpp: // set forever, will be unlocked in fix destructor -fix_ave_time.cpp: // wrap setup_chunks in clearstep/addstep b/c it may invoke computes -fix_ave_time.cpp: // both nevery and nfreq are future steps, -fix_ave_time.cpp: // since call below to cchunk->ichunk() -fix_ave_time.cpp: // does not re-invoke internal cchunk compute on this same step -fix_ave_time.cpp: memory->create(column,nrows,"ave/time:column"); -fix_ave_time.cpp: // accumulate results of computes,fixes,variables to local copy -fix_ave_time.cpp: // compute/fix/variable may invoke computes so wrap with clear/add -fix_ave_time.cpp: // invoke compute if not previously invoked -fix_ave_time.cpp: // access fix fields, guaranteed to be ready -fix_ave_time.cpp: // evaluate vector-style variable -fix_ave_time.cpp: // insure nvec = nrows, else error -fix_ave_time.cpp: // could be different on this timestep than when column_length(1) set nrows -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time vector-style variable changed length"); -fix_ave_time.cpp: // add columns of values to array or just set directly if offcol is set -fix_ave_time.cpp: // done if irepeat < nrepeat -fix_ave_time.cpp: // else reset irepeat and nvalid -fix_ave_time.cpp: // unlock any variable length computes at end of Nfreq epoch -fix_ave_time.cpp: // do not unlock if ave = RUNNING or WINDOW -fix_ave_time.cpp: // average the final result for the Nfreq timestep -fix_ave_time.cpp: if (offcol[j] == 0) array[i][j] /= repeat; -fix_ave_time.cpp: // if ave = ONE, only single Nfreq timestep value is needed -fix_ave_time.cpp: // if ave = RUNNING, combine with all previous Nfreq timestep values -fix_ave_time.cpp: // if ave = WINDOW, combine with nwindow most recent Nfreq timestep values -fix_ave_time.cpp: // insure any columns with offcol set are effectively set to last value -fix_ave_time.cpp: // output result to file -fix_ave_time.cpp: for (j = 0; j < nvalues; j++) fprintf(fp,format,array_total[i][j]/norm); -fix_ave_time.cpp:/* ---------------------------------------------------------------------- -fix_ave_time.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp: // determine nrows for static values -fix_ave_time.cpp: // variables are always varlen = 1, so dynamic -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time columns are inconsistent lengths"); -fix_ave_time.cpp: // determine new nrows for dynamic values -fix_ave_time.cpp: // either all must be the same -fix_ave_time.cpp: // or must match other static values -fix_ave_time.cpp: // don't need to check if not MODE = VECTOR, just invoke lock_length() -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time columns are inconsistent lengths"); -fix_ave_time.cpp: error->all(FLERR,"Fix ave/time columns are inconsistent lengths"); -fix_ave_time.cpp:/* ---------------------------------------------------------------------- -fix_ave_time.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp: if (norm) return vector_total[0]/norm; -fix_ave_time.cpp:/* ---------------------------------------------------------------------- -fix_ave_time.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp: if (mode == SCALAR) return vector_total[i]/norm; -fix_ave_time.cpp: if (mode == VECTOR) return array_total[i][0]/norm; -fix_ave_time.cpp:/* ---------------------------------------------------------------------- -fix_ave_time.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp: if (norm) return array_total[i][j]/norm; -fix_ave_time.cpp:/* ---------------------------------------------------------------------- -fix_ave_time.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp: // option defaults -fix_ave_time.cpp: // optional args -fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: sprintf(str,"Cannot open fix ave/time file %s",arg[iarg+1]); -fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: else error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: if (iarg+3 > narg) error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: if (nwindow <= 0) error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: else error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: memory->grow(offlist,noff+1,"ave/time:offlist"); -fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command"); -fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command"); -fix_ave_time.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command"); -fix_ave_time.cpp: } else error->all(FLERR,"Illegal fix ave/time command"); -fix_ave_time.cpp:/* ---------------------------------------------------------------------- -fix_ave_time.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp: memory->create(array,nrows,nvalues,"ave/time:array"); -fix_ave_time.cpp: memory->create(array_total,nrows,nvalues,"ave/time:array_total"); -fix_ave_time.cpp: memory->create(array_list,nwindow,nrows,nvalues,"ave/time:array_list"); -fix_ave_time.cpp: // reinitialize regrown array_total since it accumulates -fix_ave_time.cpp:/* ---------------------------------------------------------------------- -fix_ave_time.cpp:------------------------------------------------------------------------- */ -fix_ave_time.cpp: bigint nvalid = (update->ntimestep/nfreq)*nfreq + nfreq; -fix_balance.cpp:/* ---------------------------------------------------------------------- -fix_balance.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_balance.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_balance.cpp:------------------------------------------------------------------------- */ -fix_balance.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files -fix_balance.cpp:/* ---------------------------------------------------------------------- */ -fix_balance.cpp: // parse required arguments -fix_balance.cpp: // error checks -fix_balance.cpp: // create instance of Balance class -fix_balance.cpp: // if SHIFT, initialize it with params -fix_balance.cpp: // process remaining optional args via Balance -fix_balance.cpp: // create instance of Irregular class -fix_balance.cpp: // only force reneighboring if nevery > 0 -fix_balance.cpp: // compute initial outputs -fix_balance.cpp:/* ---------------------------------------------------------------------- */ -fix_balance.cpp:/* ---------------------------------------------------------------------- */ -fix_balance.cpp:/* ---------------------------------------------------------------------- */ -fix_balance.cpp:/* ---------------------------------------------------------------------- */ -fix_balance.cpp:/* ---------------------------------------------------------------------- */ -fix_balance.cpp: // compute final imbalance factor if setup_pre_exchange() invoked balancer -fix_balance.cpp: // this is called at end of run setup, before output -fix_balance.cpp:/* ---------------------------------------------------------------------- */ -fix_balance.cpp: // do not allow rebalancing twice on same timestep -fix_balance.cpp: // even if wanted to, can mess up elapsed time in ImbalanceTime -fix_balance.cpp: // insure atoms are in current box & update box via shrink-wrap -fix_balance.cpp: // has to be be done before rebalance() invokes Irregular::migrate_atoms() -fix_balance.cpp: // since it requires atoms be inside simulation box -fix_balance.cpp: // even though pbc() will be done again in Verlet::run() -fix_balance.cpp: // no exchange() since doesn't matter if atoms are assigned to correct procs -fix_balance.cpp: // perform a rebalance if threshold exceeded -fix_balance.cpp: // next timestep to rebalance -fix_balance.cpp: if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery; -fix_balance.cpp:/* ---------------------------------------------------------------------- -fix_balance.cpp:------------------------------------------------------------------------- */ -fix_balance.cpp: // return if not a rebalance timestep -fix_balance.cpp: // do not allow rebalancing twice on same timestep -fix_balance.cpp: // even if wanted to, can mess up elapsed time in ImbalanceTime -fix_balance.cpp: // insure atoms are in current box & update box via shrink-wrap -fix_balance.cpp: // no exchange() since doesn't matter if atoms are assigned to correct procs -fix_balance.cpp: // perform a rebalance if threshold exceeded -fix_balance.cpp: // if weight variable is used, wrap weight setting in clear/add compute -fix_balance.cpp: // next timestep to rebalance -fix_balance.cpp: if (nevery) next_reneighbor = (update->ntimestep/nevery)*nevery + nevery; -fix_balance.cpp:/* ---------------------------------------------------------------------- -fix_balance.cpp:------------------------------------------------------------------------- */ -fix_balance.cpp:/* ---------------------------------------------------------------------- -fix_balance.cpp:------------------------------------------------------------------------- */ -fix_balance.cpp: // invoke balancer and reset comm->uniform flag -fix_balance.cpp: // output of new decomposition -fix_balance.cpp: // reset proc sub-domains -fix_balance.cpp: // check and warn if any proc's subbox is smaller than neigh skin -fix_balance.cpp: // since may lead to lost atoms in exchange() -fix_balance.cpp: // move atoms to new processors via irregular() -fix_balance.cpp: // only needed if migrate_check() says an atom moves to far -fix_balance.cpp: // else allow caller's comm->exchange() to do it -fix_balance.cpp: // invoke KSpace setup_grid() to adjust to new proc sub-domains -fix_balance.cpp: // pending triggers pre_neighbor() to compute final imbalance factor -fix_balance.cpp: // can only be done after atoms migrate in comm->exchange() -fix_balance.cpp:/* ---------------------------------------------------------------------- -fix_balance.cpp:------------------------------------------------------------------------- */ -fix_balance.cpp:/* ---------------------------------------------------------------------- -fix_balance.cpp:------------------------------------------------------------------------- */ -fix_balance.cpp:/* ---------------------------------------------------------------------- -fix_balance.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_box_relax.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp:#define MAX_LIFO_DEPTH 2 // 3 box0 arrays in *.h dimensioned to this -fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ -fix_box_relax.cpp: if (narg < 5) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: // default values -fix_box_relax.cpp: // turn on tilt factor scaling, whenever applicable -fix_box_relax.cpp: // set fixed-point to default = center of cell -fix_box_relax.cpp: // process keywords -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command for a 2d simulation"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command for a 2d simulation"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command for a 2d simulation"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: else error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: else error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (nreset_h0 < 0) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: else error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: else error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: else error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: } else error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: // error checks -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command for a 2d simulation"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command for a 2d simulation"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command pressure settings"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command pressure settings"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command pressure settings"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command pressure settings"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax command pressure settings"); -fix_box_relax.cpp: // require periodicity in tensile dimension -fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension"); -fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension"); -fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension"); -fix_box_relax.cpp: // require periodicity in 2nd dim of off-diagonal tilt component -fix_box_relax.cpp: "Cannot use fix box/relax on a 2nd non-periodic dimension"); -fix_box_relax.cpp: "Cannot use fix box/relax on a 2nd non-periodic dimension"); -fix_box_relax.cpp: "Cannot use fix box/relax on a 2nd non-periodic dimension"); -fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax " -fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax " -fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax " -fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax with " -fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax with " -fix_box_relax.cpp: error->all(FLERR,"Cannot use fix box/relax with " -fix_box_relax.cpp: error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in " -fix_box_relax.cpp: "fix box/relax with non-triclinic box"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax pressure settings"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax pressure settings"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax pressure settings"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax pressure settings"); -fix_box_relax.cpp: error->all(FLERR,"Invalid fix box/relax pressure settings"); -fix_box_relax.cpp: if (vmax <= 0.0) error->all(FLERR,"Illegal fix box/relax command"); -fix_box_relax.cpp: // pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof -fix_box_relax.cpp: // else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof -fix_box_relax.cpp: // else pstyle = ANISO -> 3 dof -fix_box_relax.cpp: // create a new compute temp style -fix_box_relax.cpp: // id = fix-ID + temp -fix_box_relax.cpp: // compute group = all since pressure is always global (group all) -fix_box_relax.cpp: // and thus its KE/temperature contribution should use group all -fix_box_relax.cpp: // create a new compute pressure style (virial only) -fix_box_relax.cpp: // id = fix-ID + press, compute group = all -fix_box_relax.cpp: // pass id_temp as 4th arg to pressure constructor -fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ -fix_box_relax.cpp: // delete temperature and pressure if fix created them -fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ -fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ -fix_box_relax.cpp: // set temperature and pressure ptrs -fix_box_relax.cpp: error->all(FLERR,"Temperature ID for fix box/relax does not exist"); -fix_box_relax.cpp: error->all(FLERR,"Pressure ID for fix box/relax does not exist"); -fix_box_relax.cpp: pv2e = 1.0 / force->nktv2p; -fix_box_relax.cpp: // detect if any rigid fixes exist so rigid bodies move when box is remapped -fix_box_relax.cpp: // rfix[] = indices to each fix rigid -fix_box_relax.cpp: // initial box dimensions -fix_box_relax.cpp: // hydrostatic target pressure and deviatoric target stress -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp: // trigger virial computation on every iteration of minimizer -fix_box_relax.cpp: // compute energy, forces for each extra degree of freedom -fix_box_relax.cpp: // returned eng = PV must be in units of energy -fix_box_relax.cpp: // returned fextra must likewise be in units of energy -fix_box_relax.cpp: scale = domain->xprd/xprdinit; -fix_box_relax.cpp: if (p_flag[0]) scalex = domain->xprd/xprdinit; -fix_box_relax.cpp: if (p_flag[1]) scaley = domain->yprd/yprdinit; -fix_box_relax.cpp: if (p_flag[2]) scalez = domain->zprd/zprdinit; -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp: error->all(FLERR,"Attempt to push beyond stack limit in fix box/relax"); -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp: error->all(FLERR,"Attempt to pop empty stack in fix box/relax"); -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp: // if nreset_h0 > 0, reset reference box -fix_box_relax.cpp: // every nreset_h0 timesteps -fix_box_relax.cpp: // only needed for deviatoric external stress -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp: if (pstyle == ISO) alpha = vmax/fabs(hextra[0]); -fix_box_relax.cpp: if (p_flag[0]) alpha = MIN(alpha,vmax/fabs(hextra[0])); -fix_box_relax.cpp: if (p_flag[1]) alpha = MIN(alpha,vmax/fabs(hextra[1])); -fix_box_relax.cpp: if (p_flag[2]) alpha = MIN(alpha,vmax/fabs(hextra[2])); -fix_box_relax.cpp: if (p_flag[3]) alpha = MIN(alpha,vmax/fabs(hextra[3])); -fix_box_relax.cpp: if (p_flag[4]) alpha = MIN(alpha,vmax/fabs(hextra[4])); -fix_box_relax.cpp: if (p_flag[5]) alpha = MIN(alpha,vmax/fabs(hextra[5])); -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp: dilate the box and owned/ghost atoms around center of box -fix_box_relax.cpp:------------------------------------------------------------------------- */ -fix_box_relax.cpp: // rescale simulation box from linesearch starting point -fix_box_relax.cpp: // scale atom coords for all atoms or only for fix group atoms -fix_box_relax.cpp: // convert pertinent atoms and rigid bodies to lamda coords -fix_box_relax.cpp: // reset global and local box to new size/shape -fix_box_relax.cpp: domain->boxlo[i] = currentBoxLo0 + (currentBoxLo0 - fixedpoint[i])/domain->h[i]*ds[i]*h0[i]; -fix_box_relax.cpp: domain->boxhi[i] = currentBoxHi0 + (currentBoxHi0 - fixedpoint[i])/domain->h[i]*ds[i]*h0[i]; -fix_box_relax.cpp: error->all(FLERR,"Fix box/relax generated negative box length"); -fix_box_relax.cpp: // scale tilt factors with cell, if set -fix_box_relax.cpp: if (scaleyz) domain->yz = (domain->boxhi[2] - domain->boxlo[2])*h0[3]/h0[2]; -fix_box_relax.cpp: if (scalexz) domain->xz = (domain->boxhi[2] - domain->boxlo[2])*h0[4]/h0[2]; -fix_box_relax.cpp: if (scalexy) domain->xy = (domain->boxhi[1] - domain->boxlo[1])*h0[5]/h0[1]; -fix_box_relax.cpp: // convert pertinent atoms and rigid bodies back to box coords -fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ -fix_box_relax.cpp: double ave = 1.0/3.0 * (tensor[0] + tensor[1] + tensor[2]); -fix_box_relax.cpp: // switch order from xy-xz-yz to Voigt -fix_box_relax.cpp:/* ---------------------------------------------------------------------- */ -fix_box_relax.cpp: // reset id_temp of pressure to new temperature ID -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:-----------------------------------------------------------------------*/ -fix_box_relax.cpp: // reset reference box dimensions -fix_box_relax.cpp: // compute target deviatoric stress tensor pdevmod -fix_box_relax.cpp: // Modify to account for off-diagonal terms -fix_box_relax.cpp: // These equations come from the stationarity relation: -fix_box_relax.cpp: // Pdev,sys = Pdev,targ*hinv^t*hdiag -fix_box_relax.cpp: // where: -fix_box_relax.cpp: // Pdev,sys is the system deviatoric stress tensor, -fix_box_relax.cpp: // Pdev,targ = pdeviatoric, effective target deviatoric stress -fix_box_relax.cpp: // hinv^t is the transpose of the inverse h tensor -fix_box_relax.cpp: // hdiag is the diagonal part of the h tensor -fix_box_relax.cpp: // compute symmetric sigma tensor -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:-----------------------------------------------------------------------*/ -fix_box_relax.cpp: // compute strain energy = 0.5*Tr(sigma*h*h^t) in energy units -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:-----------------------------------------------------------------------*/ -fix_box_relax.cpp: // [ 0 5 4 ] [ 0 5 4 ] [ 0 5 4 ] -fix_box_relax.cpp: // [ 5 1 3 ] = [ - 1 3 ] [ 5 1 3 ] -fix_box_relax.cpp: // [ 4 3 2 ] [ - - 2 ] [ 4 3 2 ] -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp:-----------------------------------------------------------------------*/ -fix_box_relax.cpp: if (pflagsum) p_hydro /= pflagsum; -fix_box_relax.cpp:/* ---------------------------------------------------------------------- -fix_box_relax.cpp: ---------------------------------------------------------------------- */ -fix_controller.cpp:/* ---------------------------------------------------------------------- -fix_controller.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_controller.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_controller.cpp:------------------------------------------------------------------------- */ -fix_controller.cpp:/* ---------------------------------------------------------------------- */ -fix_controller.cpp: // process variable arg -fix_controller.cpp: // setpoint arg -fix_controller.cpp: // control variable arg -fix_controller.cpp: // error check -fix_controller.cpp:/* ---------------------------------------------------------------------- */ -fix_controller.cpp:/* ---------------------------------------------------------------------- */ -fix_controller.cpp:/* ---------------------------------------------------------------------- */ -fix_controller.cpp: // set sampling time -fix_controller.cpp:/* ---------------------------------------------------------------------- */ -fix_controller.cpp: // current value of pv = invocation of compute,fix,variable -fix_controller.cpp: // compute/fix/variable may invoke computes so wrap with clear/add -fix_controller.cpp: // invoke compute if not previously invoked -fix_controller.cpp: // access fix field, guaranteed to be ready -fix_controller.cpp: // evaluate equal-style variable -fix_controller.cpp: // new control var = f(old value, current process var, setpoint) -fix_controller.cpp: // cv = cvold -kp*err -ki*sumerr -kd*deltaerr -fix_controller.cpp: // note: this deviates from standard notation, which is -fix_controller.cpp: // cv = kp*err +ki*sumerr +kd*deltaerr -fix_controller.cpp: // the difference is in the sign and the time integral -fix_controller.cpp: // 3 terms of PID equation -fix_controller.cpp: // reset control variable -fix_controller.cpp:/* ---------------------------------------------------------------------- */ -fix_controller.cpp:/* ---------------------------------------------------------------------- -fix_controller.cpp:------------------------------------------------------------------------- */ -fix.cpp:/* ---------------------------------------------------------------------- -fix.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix.cpp:------------------------------------------------------------------------- */ -fix.cpp:// allocate space for static class instance variable and initialize it -fix.cpp:/* ---------------------------------------------------------------------- */ -fix.cpp: // fix ID, group, and style -fix.cpp: // ID must be all alphanumeric chars or underscores -fix.cpp: // reasonable defaults -fix.cpp: // however, each fix that uses these values should explicitly set them -fix.cpp: // per-atom virial -fix.cpp: // set vflag_atom = 0 b/c some fixes grow vatom in grow_arrays() -fix.cpp: // which may occur outside of timestepping -fix.cpp: // KOKKOS per-fix data masks -fix.cpp:/* ---------------------------------------------------------------------- */ -fix.cpp:/* ---------------------------------------------------------------------- -fix.cpp:------------------------------------------------------------------------- */ -fix.cpp: if (strcmp(arg[iarg],"dynamic/dof") == 0) { -fix.cpp:/* ---------------------------------------------------------------------- -fix.cpp:------------------------------------------------------------------------- */ -fix.cpp: eflag_atom = eflag / 2; -fix.cpp: vflag_atom = vflag / 4; -fix.cpp: // reallocate per-atom arrays if necessary -fix.cpp: // zero accumulators -fix.cpp: // no global energy variable to zero (unlike pair,bond,angle,etc) -fix.cpp: // fixes tally it individually via fix_modify energy yes and compute_scalar() -fix.cpp:/* ---------------------------------------------------------------------- -fix.cpp:------------------------------------------------------------------------- */ -fix.cpp: vflag_atom = vflag / 4; -fix.cpp: // reallocate per-atom array if necessary -fix.cpp: // zero accumulators -fix.cpp:/* ---------------------------------------------------------------------- -fix.cpp: tally per-atom energy and global/per-atom virial into accumulators -fix.cpp: increment per-atom energy of each atom in list by 1/total fraction -fix.cpp: this method can be used when fix computes energy/forces in post_force() -fix.cpp:------------------------------------------------------------------------- */ -fix.cpp: double fraction = eng/total; -fix.cpp:/* ---------------------------------------------------------------------- -fix.cpp: increment global virial by n/total fraction -fix.cpp: increment per-atom virial of each atom in list by 1/total fraction -fix.cpp:------------------------------------------------------------------------- */ -fix.cpp: double fraction = n/total; -fix.cpp: double fraction = 1.0/total; -fix_deform.cpp:/* ---------------------------------------------------------------------- -fix_deform.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_deform.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_deform.cpp:------------------------------------------------------------------------- */ -fix_deform.cpp:/* ---------------------------------------------------------------------- -fix_deform.cpp:------------------------------------------------------------------------- */ -fix_deform.cpp:// same as domain.cpp, fix_nvt_sllod.cpp, compute_temp_deform.cpp -fix_deform.cpp:/* ---------------------------------------------------------------------- */ -fix_deform.cpp: // set defaults -fix_deform.cpp: // parse arguments -fix_deform.cpp: // read options from end of input line -fix_deform.cpp: // no x remap effectively moves atoms within box, so set restart_pbc -fix_deform.cpp: // setup dimflags used by other classes to check for volume-change conflicts -fix_deform.cpp: // no tensile deformation on shrink-wrapped dims -fix_deform.cpp: // b/c shrink wrap will change box-length -fix_deform.cpp: // no tilt deformation on shrink-wrapped 2nd dim -fix_deform.cpp: // b/c shrink wrap will change tilt factor in domain::reset_box() -fix_deform.cpp: // apply scaling to FINAL,DELTA,VEL,WIGGLE since they have dist/vel units -fix_deform.cpp: // for 3,4,5: scaling is in 1st dimension, e.g. x for xz -fix_deform.cpp: // for VOLUME, setup links to other dims -fix_deform.cpp: // fixed, dynamic1, dynamic2 -fix_deform.cpp: // set varflag -fix_deform.cpp: // set initial values at time fix deform is issued -fix_deform.cpp: // reneighboring only forced if flips can occur due to shape changes -fix_deform.cpp:/* ---------------------------------------------------------------------- */ -fix_deform.cpp: // reset domain's h_rate = 0.0, since this fix may have made it non-zero -fix_deform.cpp:/* ---------------------------------------------------------------------- */ -fix_deform.cpp:/* ---------------------------------------------------------------------- */ -fix_deform.cpp: // error if more than one fix deform -fix_deform.cpp: // domain, fix nvt/sllod, compute temp/deform only work on single h_rate -fix_deform.cpp: // Kspace setting -fix_deform.cpp: // elapsed time for entire simulation, including multiple runs if defined -fix_deform.cpp: // check variables for VARIABLE style -fix_deform.cpp: // set start/stop values for box size and shape -fix_deform.cpp: // if single run, start is current values -fix_deform.cpp: // if multiple runs enabled via run start/stop settings, -fix_deform.cpp: // start is value when fix deform was issued -fix_deform.cpp: // if VARIABLE or NONE, no need to set -fix_deform.cpp: 0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: 0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: // compute min/max for WIGGLE = extrema tilt factor will ever reach -fix_deform.cpp: set[i].amplitude*sin(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: set[i].amplitude*sin(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: set[i].amplitude*sin(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: set[i].amplitude*sin(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: // if using tilt TRATE, then initial tilt must be non-zero -fix_deform.cpp: // if yz changes and will cause box flip, then xy cannot be changing -fix_deform.cpp: // yz = [3], xy = [5] -fix_deform.cpp: // this is b/c the flips would induce continuous changes in xz -fix_deform.cpp: // in order to keep the edge vectors of the flipped shape matrix -fix_deform.cpp: // an integer combination of the edge vectors of the unflipped shape matrix -fix_deform.cpp: // VARIABLE for yz is error, since no way to calculate if box flip occurs -fix_deform.cpp: // WIGGLE lo/hi flip test is on min/max oscillation limit, not tilt_stop -fix_deform.cpp: // only trigger actual errors if flipflag is set -fix_deform.cpp: if (lo/(set[1].hi_start-set[1].lo_start) < -0.5 || -fix_deform.cpp: hi/(set[1].hi_start-set[1].lo_start) > 0.5) flag = 1; -fix_deform.cpp: if (lo/(set[1].hi_stop-set[1].lo_stop) < -0.5 || -fix_deform.cpp: hi/(set[1].hi_stop-set[1].lo_stop) > 0.5) flag = 1; -fix_deform.cpp: // set domain->h_rate values for use by domain and other fixes/computes -fix_deform.cpp: // initialize all rates to 0.0 -fix_deform.cpp: // cannot set here for TRATE,VOLUME,WIGGLE,VARIABLE since not constant -fix_deform.cpp: dlo_dt = (set[i].lo_stop - set[i].lo_start) / delt; -fix_deform.cpp: dhi_dt = (set[i].hi_stop - set[i].hi_start) / delt; -fix_deform.cpp: h_rate[i] = (set[i].tilt_stop - set[i].tilt_start) / delt; -fix_deform.cpp: // detect if any rigid fixes exist so rigid bodies can be rescaled -fix_deform.cpp: // rfix[] = indices to each fix rigid -fix_deform.cpp:/* ---------------------------------------------------------------------- -fix_deform.cpp:------------------------------------------------------------------------- */ -fix_deform.cpp:/* ---------------------------------------------------------------------- */ -fix_deform.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_deform.cpp: // wrap variable evaluations with clear/add -fix_deform.cpp: // set new box size -fix_deform.cpp: // for NONE, target is current box size -fix_deform.cpp: // for TRATE, set target directly based on current time, also set h_rate -fix_deform.cpp: // for WIGGLE, set target directly based on current time, also set h_rate -fix_deform.cpp: // for VARIABLE, set target directly via variable eval, also set h_rate -fix_deform.cpp: // for others except VOLUME, target is linear value between start and stop -fix_deform.cpp: 0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: 0.5*set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: h_rate[i] = TWOPI/set[i].tperiod * set[i].amplitude * -fix_deform.cpp: cos(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: // set new box size for VOLUME dims that are linked to other dims -fix_deform.cpp: // NOTE: still need to set h_rate for these dims -fix_deform.cpp: 0.5*(set[i].vol_start / -fix_deform.cpp: set[set[i].dynamic1].lo_target) / -fix_deform.cpp: 0.5*(set[i].vol_start / -fix_deform.cpp: set[set[i].dynamic1].lo_target) / -fix_deform.cpp: 0.5*(set[i].vol_start / -fix_deform.cpp: set[set[i].dynamic1].lo_target) / -fix_deform.cpp: 0.5*(set[i].vol_start / -fix_deform.cpp: set[set[i].dynamic1].lo_target) / -fix_deform.cpp: 0.5*sqrt(set[i].vol_start / -fix_deform.cpp: set[set[i].dynamic1].lo_target) / -fix_deform.cpp: 0.5*sqrt(set[i].vol_start / -fix_deform.cpp: set[set[i].dynamic1].lo_target) / -fix_deform.cpp: // for triclinic, set new box shape -fix_deform.cpp: // for NONE, target is current tilt -fix_deform.cpp: // for TRATE, set target directly based on current time. also set h_rate -fix_deform.cpp: // for WIGGLE, set target directly based on current time. also set h_rate -fix_deform.cpp: // for VARIABLE, set target directly via variable eval. also set h_rate -fix_deform.cpp: // for other styles, target is linear value between start and stop values -fix_deform.cpp: set[i].amplitude * sin(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: h_rate[i] = TWOPI/set[i].tperiod * set[i].amplitude * -fix_deform.cpp: cos(TWOPI*delt/set[i].tperiod); -fix_deform.cpp: // tilt_target can be large positive or large negative value -fix_deform.cpp: // add/subtract box lengths until tilt_target is closest to current value -fix_deform.cpp: double current = h[i]/h[idenom]; -fix_deform.cpp: while (set[i].tilt_target/denom - current > 0.0) -fix_deform.cpp: while (set[i].tilt_target/denom - current < 0.0) -fix_deform.cpp: if (fabs(set[i].tilt_target/denom - 1.0 - current) < -fix_deform.cpp: fabs(set[i].tilt_target/denom - current)) -fix_deform.cpp: // if any tilt ratios exceed 0.5, set flip = 1 and compute new tilt values -fix_deform.cpp: // do not flip in x or y if non-periodic (can tilt but not flip) -fix_deform.cpp: // this is b/c the box length would be changed (dramatically) by flip -fix_deform.cpp: // if yz tilt exceeded, adjust C vector by one B vector -fix_deform.cpp: // if xz tilt exceeded, adjust C vector by one A vector -fix_deform.cpp: // if xy tilt exceeded, adjust B vector by one A vector -fix_deform.cpp: // check yz first since it may change xz, then xz check comes after -fix_deform.cpp: // flip is performed on next timestep, before reneighboring in pre-exchange() -fix_deform.cpp: double xprdinv = 1.0 / xprd; -fix_deform.cpp: double yprdinv = 1.0 / yprd; -fix_deform.cpp: // convert atoms and rigid bodies to lamda coords -fix_deform.cpp: // reset global and local box to new size/shape -fix_deform.cpp: // only if deform fix is controlling the dimension -fix_deform.cpp: // convert atoms and rigid bodies back to box coords -fix_deform.cpp: // redo KSpace coeffs since box has changed -fix_deform.cpp:/* ---------------------------------------------------------------------- */ -fix_deform.cpp:/* ---------------------------------------------------------------------- -fix_deform.cpp:------------------------------------------------------------------------- */ -fix_deprecated.cpp:/* ---------------------------------------------------------------------- -fix_deprecated.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_deprecated.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_deprecated.cpp:------------------------------------------------------------------------- */ -fix_deprecated.cpp:/* ---------------------------------------------------------------------- */ -fix_deprecated.cpp: if (strncmp(style,"ave/spatial",11) == 0) { -fix_deprecated.cpp: "NOTE: The fix styles 'ave/spatial' and 'ave/spatial/sphere' have been replaced\n" -fix_deprecated.cpp: "by the more general fix ave/chunk and compute chunk/atom commands.\n" -fix_deprecated.cpp: "All ave/spatial and ave/spatial/sphere functionality is available in these\n" -fix_deprecated.cpp: "new commands. These ave/spatial keywords & options are part of fix ave/chunk:\n" -fix_deprecated.cpp: "These ave/spatial keywords & options for binning are part of compute chunk/atom:\n" -fix_drag.cpp:/* ---------------------------------------------------------------------- -fix_drag.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_drag.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_drag.cpp:------------------------------------------------------------------------- */ -fix_drag.cpp:/* ---------------------------------------------------------------------- */ -fix_drag.cpp:/* ---------------------------------------------------------------------- */ -fix_drag.cpp:/* ---------------------------------------------------------------------- */ -fix_drag.cpp:/* ---------------------------------------------------------------------- */ -fix_drag.cpp:/* ---------------------------------------------------------------------- */ -fix_drag.cpp: // apply drag force to atoms in group of magnitude f_mag -fix_drag.cpp: // apply in direction (r-r0) if atom is further than delta away -fix_drag.cpp: prefactor = f_mag/r; -fix_drag.cpp:/* ---------------------------------------------------------------------- */ -fix_drag.cpp:/* ---------------------------------------------------------------------- -fix_drag.cpp:------------------------------------------------------------------------- */ -fix_drag.cpp: // only sum across procs one time -fix_dt_reset.cpp:/* ---------------------------------------------------------------------- -fix_dt_reset.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_dt_reset.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_dt_reset.cpp:------------------------------------------------------------------------- */ -fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ -fix_dt_reset.cpp: if (narg < 7) error->all(FLERR,"Illegal fix dt/reset command"); -fix_dt_reset.cpp: // set time_depend, else elapsed time accumulation can be messed up -fix_dt_reset.cpp: if (nevery <= 0) error->all(FLERR,"Illegal fix dt/reset command"); -fix_dt_reset.cpp: if (minbound && tmin < 0.0) error->all(FLERR,"Illegal fix dt/reset command"); -fix_dt_reset.cpp: if (maxbound && tmax < 0.0) error->all(FLERR,"Illegal fix dt/reset command"); -fix_dt_reset.cpp: error->all(FLERR,"Illegal fix dt/reset command"); -fix_dt_reset.cpp: if (xmax <= 0.0) error->all(FLERR,"Illegal fix dt/reset command"); -fix_dt_reset.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix dt/reset command"); -fix_dt_reset.cpp: else error->all(FLERR,"Illegal fix dt/reset command"); -fix_dt_reset.cpp: } else error->all(FLERR,"Illegal fix dt/reset command"); -fix_dt_reset.cpp: // setup scaling, based on xlattice parameter -fix_dt_reset.cpp: // initializations -fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ -fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ -fix_dt_reset.cpp: // set rRESPA flag -fix_dt_reset.cpp: // check for DCD or XTC dumps -fix_dt_reset.cpp: "Dump dcd/xtc timestamp may be wrong with fix dt/reset"); -fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ -fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ -fix_dt_reset.cpp: // compute vmax and amax of any atom in group -fix_dt_reset.cpp: if (rmass) massinv = 1.0/rmass[i]; -fix_dt_reset.cpp: else massinv = 1.0/mass[type[i]]; -fix_dt_reset.cpp: if (vsq > 0.0) dtv = xmax/sqrt(vsq); -fix_dt_reset.cpp: if (fsq > 0.0) dtf = sqrt(2.0*xmax/(ftm2v*sqrt(fsq)*massinv)); -fix_dt_reset.cpp: if (delr > xmax) dt *= xmax/delr; -fix_dt_reset.cpp: // if timestep didn't change, just return -fix_dt_reset.cpp: // else reset update->dt and other classes that depend on it -fix_dt_reset.cpp: // rRESPA, pair style, fixes -fix_dt_reset.cpp:/* ---------------------------------------------------------------------- */ -fix_enforce2d.cpp:/* ---------------------------------------------------------------------- -fix_enforce2d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_enforce2d.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_enforce2d.cpp:------------------------------------------------------------------------- */ -fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ -fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ -fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ -fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ -fix_enforce2d.cpp: // list of fixes with enforce2d methods -fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ -fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ -fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ -fix_enforce2d.cpp: // for systems with omega/angmom/torque, zero x and y components -fix_enforce2d.cpp: // invoke other fixes that enforce 2d -fix_enforce2d.cpp: // fix rigid variants -fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ -fix_enforce2d.cpp:/* ---------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_external.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- */ -fix_external.cpp: if (strcmp(arg[3],"pf/callback") == 0) { -fix_external.cpp: } else if (strcmp(arg[3],"pf/array") == 0) { -fix_external.cpp: // perform initial allocation of atom-based array -fix_external.cpp: // register with Atom class -fix_external.cpp:/* ---------------------------------------------------------------------- */ -fix_external.cpp: // unregister callbacks to this fix from Atom class -fix_external.cpp:/* ---------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- */ -fix_external.cpp:/* --------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- */ -fix_external.cpp: // invoke the callback in driver program -fix_external.cpp: // it will fill fexternal with forces -fix_external.cpp: // add forces from fexternal to atoms in group -fix_external.cpp:/* ---------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_external.cpp:/* ---------------------------------------------------------------------- -fix_external.cpp:------------------------------------------------------------------------- */ -fix_force_spin.cpp:/* ---------------------------------------------------------------------- -fix_force_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_force_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_force_spin.cpp:------------------------------------------------------------------------- */ -fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_force_spin.cpp: // 7 arguments for a force/spin fix command: -fix_force_spin.cpp: //(fix ID group force/spin magnitude (T or eV) style (zeeman or anisotropy) direction (3 cartesian coordinates) -fix_force_spin.cpp: //Magnetic interactions only coded for cartesian coordinates -fix_force_spin.cpp: } else error->all(FLERR,"Illegal fix force/spin command"); -fix_force_spin.cpp: degree2rad = MY_PI/180.0; -fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_force_spin.cpp: double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) -fix_force_spin.cpp: double mub = 5.78901e-5; //in eV/T -fix_force_spin.cpp: double gyro = mub/hbar; //in rad.THz/T -fix_force_spin.cpp: H_field *= gyro; //in rad.THz -fix_force_spin.cpp: Ka /= hbar; //in rad.THz -fix_force_spin.cpp: // check variables -fix_force_spin.cpp: // set magnetic field components once and for all -fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_force_spin.cpp: // update gravity due to variables -fix_force_spin.cpp: set_magneticforce(); //Update value of the mag. field if time-dependent -fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_force_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_force_spin.cpp://No acceleration for magnetic EOM, only a "magnetic force" -fix_force_spin.cpp:/* ---------------------------------------------------------------------- -fix_force_spin.cpp:------------------------------------------------------------------------- */ -fix_force_spin.cpp: // only sum across procs one time -fix_gravity.cpp:/* ---------------------------------------------------------------------- -fix_gravity.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_gravity.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_gravity.cpp:------------------------------------------------------------------------- */ -fix_gravity.cpp:/* ---------------------------------------------------------------------- */ -fix_gravity.cpp: degree2rad = MY_PI/180.0; -fix_gravity.cpp:/* ---------------------------------------------------------------------- */ -fix_gravity.cpp:/* ---------------------------------------------------------------------- */ -fix_gravity.cpp:/* ---------------------------------------------------------------------- */ -fix_gravity.cpp: // check variables -fix_gravity.cpp: // set gravity components once and for all -fix_gravity.cpp:/* ---------------------------------------------------------------------- */ -fix_gravity.cpp:/* ---------------------------------------------------------------------- */ -fix_gravity.cpp: // update gravity due to variables -fix_gravity.cpp:/* ---------------------------------------------------------------------- */ -fix_gravity.cpp:/* ---------------------------------------------------------------------- */ -fix_gravity.cpp: xgrav = xdir/length; -fix_gravity.cpp: ygrav = ydir/length; -fix_gravity.cpp: zgrav = zdir/length; -fix_gravity.cpp: xgrav = xdir/length; -fix_gravity.cpp: ygrav = ydir/length; -fix_gravity.cpp:/* ---------------------------------------------------------------------- -fix_gravity.cpp:------------------------------------------------------------------------- */ -fix_gravity.cpp: // only sum across procs one time -fix_group.cpp:/* ---------------------------------------------------------------------- -fix_group.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_group.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_group.cpp:------------------------------------------------------------------------- */ -fix_group.cpp:/* ---------------------------------------------------------------------- */ -fix_group.cpp: // dgroupbit = bitmask of dynamic group -fix_group.cpp: // group ID is last part of fix ID -fix_group.cpp: // process optional args -fix_group.cpp:/* ---------------------------------------------------------------------- */ -fix_group.cpp:/* ---------------------------------------------------------------------- */ -fix_group.cpp:/* ---------------------------------------------------------------------- */ -fix_group.cpp: // parent group cannot be dynamic -fix_group.cpp: // else order of FixGroup fixes would matter -fix_group.cpp: // set current indices for region and variable -fix_group.cpp: // warn if any FixGroup is not at tail end of all post_integrate fixes -fix_group.cpp:/* ---------------------------------------------------------------------- -fix_group.cpp:------------------------------------------------------------------------- */ -fix_group.cpp:/* ---------------------------------------------------------------------- */ -fix_group.cpp: // only assign atoms to group on steps that are multiples of nevery -fix_group.cpp:/* ---------------------------------------------------------------------- */ -fix_group.cpp:/* ---------------------------------------------------------------------- */ -fix_group.cpp: // invoke atom-style variable if defined -fix_group.cpp: memory->create(var,nlocal,"fix/group:varvalue"); -fix_group.cpp: // update region in case it has a variable dependence or is dynamic -fix_group.cpp: // set mask for each atom -fix_group.cpp: // only in group if in parent group, in region, variable is non-zero -fix_group.cpp: // if compute, fix, etc needs updated masks of ghost atoms, -fix_group.cpp: // it must do forward_comm() to update them -fix_halt.cpp:/* ---------------------------------------------------------------------- -fix_halt.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_halt.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_halt.cpp:------------------------------------------------------------------------- */ -fix_halt.cpp:/* ---------------------------------------------------------------------- */ -fix_halt.cpp: // comparison args -fix_halt.cpp: // parse optional args -fix_halt.cpp: // add nfirst to all computes that store invocation times -fix_halt.cpp: // since don't know a priori which are invoked via variables by this fix -fix_halt.cpp: // once in end_of_step() can set timestep for ones actually invoked -fix_halt.cpp: const bigint nfirst = (update->ntimestep/nevery)*nevery + nevery; -fix_halt.cpp:/* ---------------------------------------------------------------------- */ -fix_halt.cpp:/* ---------------------------------------------------------------------- */ -fix_halt.cpp:/* ---------------------------------------------------------------------- */ -fix_halt.cpp: // set ivar from current variable list -fix_halt.cpp: // settings used by TLIMIT -fix_halt.cpp: nextstep = (update->ntimestep/nevery)*nevery + nevery; -fix_halt.cpp:/* ---------------------------------------------------------------------- */ -fix_halt.cpp: // variable evaluation may invoke computes so wrap with clear/add -fix_halt.cpp: // check if halt is triggered, else just return -fix_halt.cpp: // hard halt -> exit LAMMPS -fix_halt.cpp: // soft/continue halt -> trigger timer to break from run loop -fix_halt.cpp: // print message with ID of fix halt in case multiple instances -fix_halt.cpp:/* ---------------------------------------------------------------------- -fix_halt.cpp:------------------------------------------------------------------------- */ -fix_halt.cpp: // continue halt -> subsequent runs are allowed -fix_halt.cpp:/* ---------------------------------------------------------------------- -fix_halt.cpp:------------------------------------------------------------------------- */ -fix_halt.cpp:/* ---------------------------------------------------------------------- -fix_halt.cpp: first project to 1/2 the run time, thereafter to end of run -fix_halt.cpp:------------------------------------------------------------------------- */ -fix_halt.cpp: static_cast (tratio*value/cpu * elapsed); -fix_halt.cpp: nextstep = (final/nevery)*nevery + nevery; -fix_heat.cpp:/* ---------------------------------------------------------------------- -fix_heat.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_heat.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_heat.cpp:------------------------------------------------------------------------- */ -fix_heat.cpp:/* ---------------------------------------------------------------------- -fix_heat.cpp:------------------------------------------------------------------------- */ -fix_heat.cpp:/* ---------------------------------------------------------------------- */ -fix_heat.cpp: // optional args -fix_heat.cpp:/* ---------------------------------------------------------------------- */ -fix_heat.cpp:/* ---------------------------------------------------------------------- */ -fix_heat.cpp:/* ---------------------------------------------------------------------- */ -fix_heat.cpp: // set index and check validity of region -fix_heat.cpp: // check variable -fix_heat.cpp: // cannot have 0 atoms in group -fix_heat.cpp:/* ---------------------------------------------------------------------- */ -fix_heat.cpp: // reallocate per-atom arrays if necessary -fix_heat.cpp: // evaluate variable -fix_heat.cpp: // vcm = center-of-mass velocity of scaled atoms -fix_heat.cpp: // add heat via scale factor on velocities for CONSTANT and EQUAL cases -fix_heat.cpp: // scale = velocity scale factor to accomplish eflux change in energy -fix_heat.cpp: // vsub = velocity subtracted from each atom to preserve momentum -fix_heat.cpp: // overall KE cannot go negative -fix_heat.cpp: (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); -fix_heat.cpp: // add heat via per-atom scale factor on velocities for ATOM case -fix_heat.cpp: // vscale = velocity scale factor to accomplish eflux change in energy -fix_heat.cpp: // vsub = velocity subtracted from each atom to preserve momentum -fix_heat.cpp: // KE of an atom cannot go negative -fix_heat.cpp: (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); -fix_heat.cpp: vsub[0] /= masstotal; -fix_heat.cpp: vsub[1] /= masstotal; -fix_heat.cpp: vsub[2] /= masstotal; -fix_heat.cpp: (ke + heat - 0.5*vcmsq*masstotal)/(ke - 0.5*vcmsq*masstotal); -fix_heat.cpp: vsub[0] /= masstotal; -fix_heat.cpp: vsub[1] /= masstotal; -fix_heat.cpp: vsub[2] /= masstotal; -fix_heat.cpp:/* ---------------------------------------------------------------------- */ -fix_heat.cpp: else average_scale = scale_sum_all/static_cast(ncount_all); -fix_heat.cpp:/* ---------------------------------------------------------------------- -fix_heat.cpp:------------------------------------------------------------------------- */ -fix_indent.cpp:/* ---------------------------------------------------------------------- -fix_indent.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_indent.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_indent.cpp:------------------------------------------------------------------------- */ -fix_indent.cpp:/* ---------------------------------------------------------------------- -fix_indent.cpp:------------------------------------------------------------------------- */ -fix_indent.cpp:/* ---------------------------------------------------------------------- */ -fix_indent.cpp: k3 = k/3.0; -fix_indent.cpp: // read options from end of input line -fix_indent.cpp: // setup scaling -fix_indent.cpp: // apply scaling factors to geometry -fix_indent.cpp:/* ---------------------------------------------------------------------- */ -fix_indent.cpp:/* ---------------------------------------------------------------------- */ -fix_indent.cpp:/* ---------------------------------------------------------------------- */ -fix_indent.cpp:/* ---------------------------------------------------------------------- */ -fix_indent.cpp:/* ---------------------------------------------------------------------- */ -fix_indent.cpp:/* ---------------------------------------------------------------------- */ -fix_indent.cpp: // indenter values, 0 = energy, 1-3 = force components -fix_indent.cpp: // wrap variable evaluations with clear/add -fix_indent.cpp: // spherical indenter -fix_indent.cpp: // ctr = current indenter center -fix_indent.cpp: // remap into periodic box -fix_indent.cpp: fx = delx*fmag/r; -fix_indent.cpp: fy = dely*fmag/r; -fix_indent.cpp: fz = delz*fmag/r; -fix_indent.cpp: // cylindrical indenter -fix_indent.cpp: // ctr = current indenter axis -fix_indent.cpp: // remap into periodic box -fix_indent.cpp: // 3rd coord is just near box for remap(), since isn't used -fix_indent.cpp: fx = delx*fmag/r; -fix_indent.cpp: fy = dely*fmag/r; -fix_indent.cpp: fz = delz*fmag/r; -fix_indent.cpp: // planar indenter -fix_indent.cpp: // plane = current plane position -fix_indent.cpp:/* ---------------------------------------------------------------------- */ -fix_indent.cpp:/* ---------------------------------------------------------------------- */ -fix_indent.cpp:/* ---------------------------------------------------------------------- -fix_indent.cpp:------------------------------------------------------------------------- */ -fix_indent.cpp: // only sum across procs one time -fix_indent.cpp:/* ---------------------------------------------------------------------- -fix_indent.cpp:------------------------------------------------------------------------- */ -fix_indent.cpp: // only sum across procs one time -fix_indent.cpp:/* ---------------------------------------------------------------------- -fix_indent.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_langevin.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp:#define SINERTIA 0.4 // moment of inertia prefactor for sphere -fix_langevin.cpp:#define EINERTIA 0.2 // moment of inertia prefactor for ellipsoid -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp: // initialize Marsaglia RNG with processor-unique seed -fix_langevin.cpp: // allocate per-type arrays for force prefactors -fix_langevin.cpp: // optional args -fix_langevin.cpp: // set temperature = NULL, user can override via fix_modify if wants bias -fix_langevin.cpp: // flangevin is unallocated until first call to setup() -fix_langevin.cpp: // compute_scalar checks for this and returns 0.0 -fix_langevin.cpp: // if flangevin_allocated is not set -fix_langevin.cpp: // setup atom-based array for franprev -fix_langevin.cpp: // register with Atom class -fix_langevin.cpp: // no need to set peratom_flag, b/c data is for internal use only -fix_langevin.cpp: // initialize franprev to zero -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp: // check variable -fix_langevin.cpp: // if oflag or ascale set, check that all group particles are finite-size -fix_langevin.cpp: // set force prefactors -fix_langevin.cpp: gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; -fix_langevin.cpp: sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / -fix_langevin.cpp: gfactor1[i] *= 1.0/ratio[i]; -fix_langevin.cpp: gfactor2[i] *= 1.0/sqrt(ratio[i]); -fix_langevin.cpp: if (gjfflag) gjffac = 1.0/(1.0+update->dt/2.0/t_period); -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp: // enumerate all 2^6 possibilities for template parameters -fix_langevin.cpp: // this avoids testing them inside inner loop: -fix_langevin.cpp: // TSTYLEATOM, GJF, TALLY, BIAS, RMASS, ZERO -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp: // apply damping and thermostat to atoms in group -fix_langevin.cpp: // for Tp_TSTYLEATOM: -fix_langevin.cpp: // use per-atom per-coord target temperature -fix_langevin.cpp: // for Tp_GJF: -fix_langevin.cpp: // use Gronbech-Jensen/Farago algorithm -fix_langevin.cpp: // else use regular algorithm -fix_langevin.cpp: // for Tp_TALLY: -fix_langevin.cpp: // store drag plus random forces in flangevin[nlocal][3] -fix_langevin.cpp: // for Tp_BIAS: -fix_langevin.cpp: // calculate temperature since some computes require temp -fix_langevin.cpp: // computed on current nlocal atoms to remove bias -fix_langevin.cpp: // test v = 0 since some computes mask non-participating atoms via v = 0 -fix_langevin.cpp: // and added force has extra term not multiplied by v = 0 -fix_langevin.cpp: // for Tp_RMASS: -fix_langevin.cpp: // use per-atom masses -fix_langevin.cpp: // else use per-type masses -fix_langevin.cpp: // for Tp_ZERO: -fix_langevin.cpp: // sum random force over all atoms in group -fix_langevin.cpp: // subtract sum/count from each atom in group -fix_langevin.cpp: // reallocate flangevin if necessary -fix_langevin.cpp: gamma1 = -rmass[i] / t_period / ftm2v; -fix_langevin.cpp: gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; -fix_langevin.cpp: gamma1 *= 1.0/ratio[type[i]]; -fix_langevin.cpp: gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; -fix_langevin.cpp: // set total force to zero -fix_langevin.cpp: fsumall[0] /= count; -fix_langevin.cpp: fsumall[1] /= count; -fix_langevin.cpp: fsumall[2] /= count; -fix_langevin.cpp: // thermostat omega and angmom -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_langevin.cpp: // if variable temp, evaluate variable, wrap with clear/add -fix_langevin.cpp: // reallocate tforce array if necessary -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp: // rescale gamma1/gamma2 by 10/3 & sqrt(10/3) for spherical particles -fix_langevin.cpp: // does not affect rotational thermosatting -fix_langevin.cpp: // gives correct rotational diffusivity behavior -fix_langevin.cpp: double tendivthree = 10.0/3.0; -fix_langevin.cpp: gamma1 = -tendivthree*inertiaone / t_period / ftm2v; -fix_langevin.cpp: gamma2 = sqrt(inertiaone) * sqrt(80.0*boltz/t_period/dt/mvv2e) / ftm2v; -fix_langevin.cpp: gamma1 *= 1.0/ratio[type[i]]; -fix_langevin.cpp: gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp: // rescale gamma1/gamma2 by ascale for aspherical particles -fix_langevin.cpp: // does not affect rotational thermosatting -fix_langevin.cpp: // gives correct rotational diffusivity behavior if (nearly) spherical -fix_langevin.cpp: // any value will be incorrect for rotational diffusivity if aspherical -fix_langevin.cpp: gamma1 = -ascale / t_period / ftm2v; -fix_langevin.cpp: gamma2 = sqrt(ascale*24.0*boltz/t_period/dt/mvv2e) / ftm2v; -fix_langevin.cpp: gamma1 *= 1.0/ratio[type[i]]; -fix_langevin.cpp: gamma2 *= 1.0/sqrt(ratio[type[i]]) * tsqrt; -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp: sqrt(24.0*force->boltz/t_period/update->dt/force->mvv2e) / -fix_langevin.cpp: gfactor2[i] *= 1.0/sqrt(ratio[i]); -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin.cpp: // capture the very first energy transfer to thermal reservoir -fix_langevin.cpp: // convert midstep energy back to previous fullstep energy -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin.cpp:/* ---------------------------------------------------------------------- -fix_langevin.cpp:------------------------------------------------------------------------- */ -fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- -fix_langevin_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_langevin_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_langevin_spin.cpp:------------------------------------------------------------------------- */ -fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- -fix_langevin_spin.cpp:------------------------------------------------------------------------- */ -fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin_spin.cpp: if (narg != 7) error->all(FLERR,"Illegal fix langevin/spin command"); -fix_langevin_spin.cpp: if (alpha_t < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); -fix_langevin_spin.cpp: if (alpha_l < 0.0) error->all(FLERR,"Fix langevin/spin transverse damping must be >= 0.0"); -fix_langevin_spin.cpp: if (seed <= 0) error->all(FLERR,"Illegal fix langevin/spin seed must be > 0"); -fix_langevin_spin.cpp: // initialize Marsaglia RNG with processor-unique seed -fix_langevin_spin.cpp: //random = new RanMars(lmp,seed + comm->me); -fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin_spin.cpp: // warn if any fix comes after this one -fix_langevin_spin.cpp: if (strcmp("force/spin",modify->fix[i]->style)==0) flag_force = MAX(flag_force,i); -fix_langevin_spin.cpp: if (strcmp("langevin/spin",modify->fix[i]->style)==0) flag_lang = i; -fix_langevin_spin.cpp: if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin should come after all other spin fixes"); -fix_langevin_spin.cpp: Gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); -fix_langevin_spin.cpp: double hbar = force->hplanck/MY_2PI; //eV/(rad.THz) -fix_langevin_spin.cpp: D = (MY_2PI*Gil_factor*kb*temp)/hbar/dts; -fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_langevin_spin.cpp: // add the damping to the effective field of each spin -fix_langevin_spin.cpp: cpx = fmy*sz - fmz*sy;//Computing cross product -fix_langevin_spin.cpp: fmx -= alpha_t*cpx;//Taking the damping value away -fix_langevin_spin.cpp: //apply thermal effects adding random fields to fm -fix_langevin_spin.cpp: rx = sigma*random->gaussian();//Drawing random distributions -fix_langevin_spin.cpp: fm[i][0] += rx;//Adding random field -fix_langevin_spin.cpp: fm[i][0] *= Gil_factor;//Multiplying by Gilbert's prefactor -fix_langevin_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_lineforce.cpp:/* ---------------------------------------------------------------------- -fix_lineforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_lineforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_lineforce.cpp:------------------------------------------------------------------------- */ -fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ -fix_lineforce.cpp: xdir /= len; -fix_lineforce.cpp: ydir /= len; -fix_lineforce.cpp: zdir /= len; -fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ -fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ -fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ -fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ -fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ -fix_lineforce.cpp:/* ---------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_minimize.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- */ -fix_minimize.cpp: // register callback to this fix from Atom class -fix_minimize.cpp: // don't perform initial allocation here, must wait until add_vector() -fix_minimize.cpp:/* ---------------------------------------------------------------------- */ -fix_minimize.cpp: // unregister callbacks to this fix from Atom class -fix_minimize.cpp: // delete locally stored data -fix_minimize.cpp:/* ---------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp: allocate/initialize memory for a new vector with N elements per atom -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_minimize.cpp:/* ---------------------------------------------------------------------- -fix_minimize.cpp:------------------------------------------------------------------------- */ -fix_momentum.cpp:/* ---------------------------------------------------------------------- -fix_momentum.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_momentum.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_momentum.cpp:------------------------------------------------------------------------- */ -fix_momentum.cpp:/* ---------------------------------------------------------------------- -fix_momentum.cpp:------------------------------------------------------------------------- */ -fix_momentum.cpp:/* ---------------------------------------------------------------------- */ -fix_momentum.cpp:/* ---------------------------------------------------------------------- */ -fix_momentum.cpp:/* ---------------------------------------------------------------------- */ -fix_momentum.cpp:/* ---------------------------------------------------------------------- */ -fix_momentum.cpp: // do nothing is group is empty, i.e. mass is zero; -fix_momentum.cpp: // compute kinetic energy before momentum removal, if needed -fix_momentum.cpp: // adjust velocities by vcm to zero linear momentum -fix_momentum.cpp: // only adjust a component if flag is set -fix_momentum.cpp: // adjust velocities to zero omega -fix_momentum.cpp: // vnew_i = v_i - w x r_i -fix_momentum.cpp: // must use unwrapped coords to compute r_i correctly -fix_momentum.cpp: // compute kinetic energy after momentum removal, if needed -fix_momentum.cpp: if (ekin_new != 0.0) factor = sqrt(ekin_old/ekin_new); -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_move.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:#define INERTIA 0.2 // moment of inertia prefactor for ellipsoid -fix_move.cpp:/* ---------------------------------------------------------------------- */ -fix_move.cpp: // parse args -fix_move.cpp: // optional args -fix_move.cpp: // error checks and warnings -fix_move.cpp: // setup scaling and apply scaling factors to velocity & amplitude -fix_move.cpp: // set omega_rotate from period -fix_move.cpp: if (mstyle == WIGGLE || mstyle == ROTATE) omega_rotate = MY_2PI / period; -fix_move.cpp: // runit = unit vector along rotation axis -fix_move.cpp: runit[0] = axis[0]/len; -fix_move.cpp: runit[1] = axis[1]/len; -fix_move.cpp: runit[2] = axis[2]/len; -fix_move.cpp: // set flags for extra attributes particles may store -fix_move.cpp: // relevant extra attributes = omega, angmom, theta, quat -fix_move.cpp: // perform initial allocation of atom-based array -fix_move.cpp: // register with Atom class -fix_move.cpp: // AtomVec pointers to retrieve per-atom storage of extra quantities -fix_move.cpp: // xoriginal = initial unwrapped positions of atoms -fix_move.cpp: // toriginal = initial theta of lines -fix_move.cpp: // qoriginal = initial quat of extended particles -fix_move.cpp: // nrestart = size of per-atom restart data -fix_move.cpp: // nrestart = 1 + xorig + torig + qorig -fix_move.cpp: // time origin for movement = current timestep -fix_move.cpp:/* ---------------------------------------------------------------------- */ -fix_move.cpp: // unregister callbacks to this fix from Atom class -fix_move.cpp: // delete locally stored arrays -fix_move.cpp:/* ---------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- */ -fix_move.cpp: // set indices and style of all variables -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp: // for linear: X = X0 + V*dt -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: // for wiggle: X = X0 + A sin(w*dt) -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: // for rotate by right-hand rule around omega: -fix_move.cpp: // P = point = vector = point of rotation -fix_move.cpp: // R = vector = axis of rotation -fix_move.cpp: // w = omega of rotation (from period) -fix_move.cpp: // X0 = xoriginal = initial coord of atom -fix_move.cpp: // R0 = runit = unit vector for R -fix_move.cpp: // D = X0 - P = vector from P to X0 -fix_move.cpp: // C = (D dot R0) R0 = projection of atom coord onto R line -fix_move.cpp: // A = D - C = vector from R line to X0 -fix_move.cpp: // B = R0 cross A = vector perp to A in plane of rotation -fix_move.cpp: // A,B define plane of circular rotation around R line -fix_move.cpp: // X = P + C + A cos(w*dt) + B sin(w*dt) -fix_move.cpp: // V = w R0 cross (A cos(w*dt) + B sin(w*dt)) -fix_move.cpp: // set any extra attributes affected by rotation -fix_move.cpp: // omega for spheres, lines, tris -fix_move.cpp: // angmom for ellipsoids, tris, and bodies -fix_move.cpp: // theta for lines -fix_move.cpp: // quats for ellipsoids, tris, and bodies -fix_move.cpp: // for variable: compute x,v from variables -fix_move.cpp: // NOTE: also allow for changes to extra attributes? -fix_move.cpp: // omega, angmom, theta, quat -fix_move.cpp: // only necessary if prescribed motion involves rotation -fix_move.cpp: // reallocate displace and velocity arrays as necessary -fix_move.cpp: // pre-compute variable values, wrap with clear/add -fix_move.cpp: // update x,v -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp: dtfm = dtf / rmass[i]; -fix_move.cpp: dtfm = dtf / mass[type[i]]; -fix_move.cpp:/* ---------------------------------------------------------------------- */ -fix_move.cpp: // outermost level - update v and x -fix_move.cpp: // all other levels - nothing -fix_move.cpp:/* ---------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp: // particle not in group -fix_move.cpp: // current time still equal fix creation time -fix_move.cpp: // backup particle to time_origin -fix_move.cpp: // set theta and quat extra attributes affected by rotation -fix_move.cpp: // theta for lines -fix_move.cpp: toriginal[i] = theta - 0.0; // NOTE: edit this line -fix_move.cpp: // quats for ellipsoids, tris, and bodies -fix_move.cpp: // qoriginal = f(quat,-delta); // NOTE: edit this line -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp: // skip to Nth set of extra values -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- -fix_move.cpp:------------------------------------------------------------------------- */ -fix_move.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nh.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp: ---------------------------------------------------------------------- */ -fix_nh.cpp: if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: // default values -fix_nh.cpp: // turn on tilt factor scaling, whenever applicable -fix_nh.cpp: // set fixed-point to default = center of cell -fix_nh.cpp: // used by FixNVTSllod to preserve non-default value -fix_nh.cpp: // process keywords -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: "Target temperature for fix nvt/npt/nph cannot be 0.0"); -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (drag < 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: // used by FixNVTSllod to preserve non-default value -fix_nh.cpp: if (mtchain < 1) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (mpchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (nc_tchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (nc_pchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (nreset_h0 < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: else error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) { -fix_nh.cpp: } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: // disc keyword is also parsed in fix/nh/sphere -fix_nh.cpp: } else error->all(FLERR,"Illegal fix nvt/npt/nph command"); -fix_nh.cpp: // error checks -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings"); -fix_nh.cpp: // require periodicity in tensile dimension -fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); -fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); -fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph on a non-periodic dimension"); -fix_nh.cpp: // require periodicity in 2nd dim of off-diagonal tilt component -fix_nh.cpp: "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); -fix_nh.cpp: "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); -fix_nh.cpp: "Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension"); -fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph " -fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph " -fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph " -fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph with " -fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph with " -fix_nh.cpp: error->all(FLERR,"Cannot use fix nvt/npt/nph with " -fix_nh.cpp: error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in " -fix_nh.cpp: "fix nvt/npt/nph with non-triclinic box"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); -fix_nh.cpp: error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings"); -fix_nh.cpp: error->all(FLERR,"Fix nvt/npt/nph damping parameters must be > 0.0"); -fix_nh.cpp: // set pstat_flag and box change and restart_pbc variables -fix_nh.cpp: // pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof -fix_nh.cpp: // else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof -fix_nh.cpp: // else pstyle = ANISO -> 3 dof -fix_nh.cpp: // pre_exchange only required if flips can occur due to shape changes -fix_nh.cpp: // convert input periods to frequencies -fix_nh.cpp: if (tstat_flag) t_freq = 1.0 / t_period; -fix_nh.cpp: if (p_flag[0]) p_freq[0] = 1.0 / p_period[0]; -fix_nh.cpp: if (p_flag[1]) p_freq[1] = 1.0 / p_period[1]; -fix_nh.cpp: if (p_flag[2]) p_freq[2] = 1.0 / p_period[2]; -fix_nh.cpp: if (p_flag[3]) p_freq[3] = 1.0 / p_period[3]; -fix_nh.cpp: if (p_flag[4]) p_freq[4] = 1.0 / p_period[4]; -fix_nh.cpp: if (p_flag[5]) p_freq[5] = 1.0 / p_period[5]; -fix_nh.cpp: // Nose/Hoover temp and pressure init -fix_nh.cpp: // add one extra dummy thermostat, set to zero -fix_nh.cpp: // add one extra dummy thermostat, set to zero -fix_nh.cpp: // initialize vol0,t0 to zero to signal uninitialized -fix_nh.cpp: // values then assigned in init(), if necessary -fix_nh.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp: // delete temperature and pressure if fix created them -fix_nh.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp: // recheck that dilate group has not been deleted -fix_nh.cpp: error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist"); -fix_nh.cpp: // ensure no conflict with fix deform -fix_nh.cpp: // set temperature and pressure ptrs -fix_nh.cpp: error->all(FLERR,"Temperature ID for fix nvt/npt does not exist"); -fix_nh.cpp: error->all(FLERR,"Pressure ID for fix npt/nph does not exist"); -fix_nh.cpp: // set timesteps and frequencies -fix_nh.cpp: pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); -fix_nh.cpp: tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain); -fix_nh.cpp: // tally the number of dimensions that are barostatted -fix_nh.cpp: // set initial volume and reference cell, if not already done -fix_nh.cpp: // detect if any rigid fixes exist so rigid bodies move when box is remapped -fix_nh.cpp: // rfix[] = indices to each fix rigid -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp: // tdof needed by compute_temp_target() -fix_nh.cpp: // t_target is needed by NVT and NPT in compute_scalar() -fix_nh.cpp: // If no thermostat or using fix nphug, -fix_nh.cpp: // t_target must be defined by other means. -fix_nh.cpp: // t0 = reference temperature for masses -fix_nh.cpp: // cannot be done in init() b/c temperature cannot be called there -fix_nh.cpp: // is b/c Modify::init() inits computes after fixes due to dof dependence -fix_nh.cpp: // guesstimate a unit-dependent t0 if actual T = 0.0 -fix_nh.cpp: // if it was read in from a restart file, leave it be -fix_nh.cpp: // masses and initial forces on thermostat variables -fix_nh.cpp: eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq); -fix_nh.cpp: eta_mass[ich] = boltz * t_target / (t_freq*t_freq); -fix_nh.cpp: boltz * t_target) / eta_mass[ich]; -fix_nh.cpp: // masses and initial forces on barostat variables -fix_nh.cpp: omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); -fix_nh.cpp: if (p_flag[i]) omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); -fix_nh.cpp: // masses and initial forces on barostat thermostat variables -fix_nh.cpp: etap_mass[0] = boltz * t_target / (p_freq_max*p_freq_max); -fix_nh.cpp: etap_mass[ich] = boltz * t_target / (p_freq_max*p_freq_max); -fix_nh.cpp: boltz * t_target) / etap_mass[ich]; -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp: // update eta_press_dot -fix_nh.cpp: // update eta_dot -fix_nh.cpp: // need to recompute pressure to account for change in KE -fix_nh.cpp: // t_current is up-to-date, but compute_temperature is not -fix_nh.cpp: // compute appropriately coupled elements of mvv_current -fix_nh.cpp: // remap simulation box by 1/2 step -fix_nh.cpp: // remap simulation box by 1/2 step -fix_nh.cpp: // redo KSpace coeffs since volume has changed -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp: // re-compute temp before nh_v_press() -fix_nh.cpp: // only needed for temperature computes with BIAS on reneighboring steps: -fix_nh.cpp: // b/c some biases store per-atom values (e.g. temp/profile) -fix_nh.cpp: // per-atom values are invalid if reneigh/comm occurred -fix_nh.cpp: // since temp->compute() in initial_integrate() -fix_nh.cpp: // compute new T,P after velocities rescaled by nh_v_press() -fix_nh.cpp: // compute appropriately coupled elements of mvv_current -fix_nh.cpp: // update eta_dot -fix_nh.cpp: // update eta_press_dot -fix_nh.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp: // set timesteps by level -fix_nh.cpp: // outermost level - update eta_dot and omega_dot, apply to v -fix_nh.cpp: // all other levels - NVE update of v -fix_nh.cpp: // x,v updates only performed for atoms in group -fix_nh.cpp: // update eta_press_dot -fix_nh.cpp: // update eta_dot -fix_nh.cpp: // recompute pressure to account for change in KE -fix_nh.cpp: // t_current is up-to-date, but compute_temperature is not -fix_nh.cpp: // compute appropriately coupled elements of mvv_current -fix_nh.cpp: // innermost level - also update x only for atoms in group -fix_nh.cpp: // if barostat, perform 1/2 step remap before and after -fix_nh.cpp: // if barostat, redo KSpace coeffs at outermost level, -fix_nh.cpp: // since volume has changed -fix_nh.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp: // set timesteps by level -fix_nh.cpp: // outermost level - update eta_dot and omega_dot, apply via final_integrate -fix_nh.cpp: // all other levels - NVE update of v -fix_nh.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp: double ave = 1.0/3.0 * (tensor[0] + tensor[1] + tensor[2]); -fix_nh.cpp: // switch order from xy-xz-yz to Voigt -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp: // omega is not used, except for book-keeping -fix_nh.cpp: // convert pertinent atoms and rigid bodies to lamda coords -fix_nh.cpp: // reset global and local box to new size/shape -fix_nh.cpp: // this operation corresponds to applying the -fix_nh.cpp: // translate and scale operations -fix_nh.cpp: // corresponding to the solution of the following ODE: -fix_nh.cpp: // -fix_nh.cpp: // h_dot = omega_dot * h -fix_nh.cpp: // -fix_nh.cpp: // where h_dot, omega_dot and h are all upper-triangular -fix_nh.cpp: // 3x3 tensors. In Voigt notation, the elements of the -fix_nh.cpp: // RHS product tensor are: -fix_nh.cpp: // h_dot = [0*0, 1*1, 2*2, 1*3+3*2, 0*4+5*3+4*2, 0*5+5*1] -fix_nh.cpp: // -fix_nh.cpp: // Ordering of operations preserves time symmetry. -fix_nh.cpp: double dto2 = dto/2.0; -fix_nh.cpp: double dto4 = dto/4.0; -fix_nh.cpp: double dto8 = dto/8.0; -fix_nh.cpp: // off-diagonal components, first half -fix_nh.cpp: // scale diagonal components -fix_nh.cpp: // scale tilt factors with cell, if set -fix_nh.cpp: // off-diagonal components, second half -fix_nh.cpp: // tilt factor to cell length ratio can not exceed TILTMAX in one step -fix_nh.cpp: error->all(FLERR,"Fix npt/nph has tilted box too far in one step - " -fix_nh.cpp: // convert pertinent atoms and rigid bodies back to box coords -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp: // reset id_temp of pressure to new temperature ID -fix_nh.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp: // thermostat chain energy is equivalent to Eq. (2) in -fix_nh.cpp: // Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117 -fix_nh.cpp: // Sum(0.5*p_eta_k^2/Q_k,k=1,M) + L*k*T*eta_1 + Sum(k*T*eta_k,k=2,M), -fix_nh.cpp: // where L = tdof -fix_nh.cpp: // M = mtchain -fix_nh.cpp: // p_eta_k = Q_k*eta_dot[k-1] -fix_nh.cpp: // Q_1 = L*k*T/t_freq^2 -fix_nh.cpp: // Q_k = k*T/t_freq^2, k > 1 -fix_nh.cpp: // barostat energy is equivalent to Eq. (8) in -fix_nh.cpp: // Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117 -fix_nh.cpp: // Sum(0.5*p_omega^2/W + P*V), -fix_nh.cpp: // where N = natoms -fix_nh.cpp: // p_omega = W*omega_dot -fix_nh.cpp: // W = N*k*T/p_freq^2 -fix_nh.cpp: // sum is over barostatted dimensions -fix_nh.cpp: p_hydro*(volume-vol0) / (pdim*nktv2p); -fix_nh.cpp: // extra contributions from thermostat chain for barostat -fix_nh.cpp: // extra contribution from strain energy -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp: return p_hydro*(volume-vol0) / nktv2p; -fix_nh.cpp: return p_hydro*(volume-vol0) / (pdim*nktv2p); -fix_nh.cpp: return p_hydro*(volume-vol0) / (pdim*nktv2p); -fix_nh.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp:/* ---------------------------------------------------------------------- */ -fix_nh.cpp: // If using respa, then remap is performed in innermost level -fix_nh.cpp: pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain); -fix_nh.cpp: tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain); -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp: // Update masses, to preserve initial freq, if flag set -fix_nh.cpp: eta_mass[0] = tdof * boltz * t_target / (t_freq*t_freq); -fix_nh.cpp: eta_mass[ich] = boltz * t_target / (t_freq*t_freq); -fix_nh.cpp: eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0]; -fix_nh.cpp: double ncfac = 1.0/nc_tchain; -fix_nh.cpp: // rescale temperature due to velocity scaling -fix_nh.cpp: // should not be necessary to explicitly recompute the temperature -fix_nh.cpp: eta_dotdot[0] = (kecurrent - ke_target)/eta_mass[0]; -fix_nh.cpp: - boltz * t_target)/eta_mass[ich]; -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp: // Update masses, to preserve initial freq, if flag set -fix_nh.cpp: omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); -fix_nh.cpp: if (p_flag[i]) omega_mass[i] = nkt/(p_freq[i]*p_freq[i]); -fix_nh.cpp: etap_mass[0] = boltz * t_target / (p_freq_max*p_freq_max); -fix_nh.cpp: etap_mass[ich] = boltz * t_target / (p_freq_max*p_freq_max); -fix_nh.cpp: boltz * t_target) / etap_mass[ich]; -fix_nh.cpp: etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0]; -fix_nh.cpp: double ncfac = 1.0/nc_pchain; -fix_nh.cpp: etap_dotdot[0] = (kecurrent - lkt_press)/etap_mass[0]; -fix_nh.cpp: (etap_mass[ich-1]*etap_dot[ich-1]*etap_dot[ich-1] - boltz*t_target) / -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:-----------------------------------------------------------------------*/ -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:-----------------------------------------------------------------------*/ -fix_nh.cpp: dtfm = dtf / rmass[i]; -fix_nh.cpp: dtfm = dtf / mass[type[i]]; -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:-----------------------------------------------------------------------*/ -fix_nh.cpp: // x update by full step only for atoms in group -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:-----------------------------------------------------------------------*/ -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:-----------------------------------------------------------------------*/ -fix_nh.cpp: // if nreset_h0 > 0, reset vol0 and h0_inv -fix_nh.cpp: // every nreset_h0 timesteps -fix_nh.cpp: // generate upper-triangular half of -fix_nh.cpp: // sigma = vol0*h0inv*(p_target-p_hydro)*h0inv^t -fix_nh.cpp: // units of sigma are are PV/L^2 e.g. atm.A -fix_nh.cpp: // -fix_nh.cpp: // [ 0 5 4 ] [ 0 5 4 ] [ 0 5 4 ] [ 0 - - ] -fix_nh.cpp: // [ 5 1 3 ] = [ - 1 3 ] [ 5 1 3 ] [ 5 1 - ] -fix_nh.cpp: // [ 4 3 2 ] [ - - 2 ] [ 4 3 2 ] [ 4 3 2 ] -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:-----------------------------------------------------------------------*/ -fix_nh.cpp: // compute strain energy = 0.5*Tr(sigma*h*h^t) in energy units -fix_nh.cpp: double energy = 0.5*(d0+d1+d2)/nktv2p; -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:-----------------------------------------------------------------------*/ -fix_nh.cpp: // generate upper-triangular part of h*sigma*h^t -fix_nh.cpp: // units of fdev are are PV, e.g. atm*A^3 -fix_nh.cpp: // [ 0 5 4 ] [ 0 5 4 ] [ 0 5 4 ] [ 0 - - ] -fix_nh.cpp: // [ 5 1 3 ] = [ - 1 3 ] [ 5 1 3 ] [ 5 1 - ] -fix_nh.cpp: // [ 4 3 2 ] [ - - 2 ] [ 4 3 2 ] [ 4 3 2 ] -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:-----------------------------------------------------------------------*/ -fix_nh.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:-----------------------------------------------------------------------*/ -fix_nh.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_nh.cpp: if (pdim > 0) p_hydro /= pdim; -fix_nh.cpp: // if deviatoric, recompute sigma each time p_target changes -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:-----------------------------------------------------------------------*/ -fix_nh.cpp: mtk_term1 /= pdim * atom->natoms; -fix_nh.cpp: mtk_term1 /= pdim * atom->natoms; -fix_nh.cpp: f_omega = (p_current[i]-p_hydro)*volume / -fix_nh.cpp: (omega_mass[i] * nktv2p) + mtk_term1 / omega_mass[i]; -fix_nh.cpp: if (deviatoric_flag) f_omega -= fdev[i]/(omega_mass[i] * nktv2p); -fix_nh.cpp: if (pdim > 0) mtk_term2 /= pdim * atom->natoms; -fix_nh.cpp: f_omega = p_current[i]*volume/(omega_mass[i] * nktv2p); -fix_nh.cpp: f_omega -= fdev[i]/(omega_mass[i] * nktv2p); -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp: this is b/c the box length would be changed (dramatically) by flip -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh.cpp: // flip is only triggered when tilt exceeds 0.5 by DELTAFLIP -fix_nh.cpp: // this avoids immediate re-flipping due to tilt oscillations -fix_nh.cpp:/* ---------------------------------------------------------------------- -fix_nh.cpp:------------------------------------------------------------------------- */ -fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- -fix_nh_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nh_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nh_sphere.cpp:------------------------------------------------------------------------- */ -fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- -fix_nh_sphere.cpp:------------------------------------------------------------------------- */ -fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- */ -fix_nh_sphere.cpp: error->all(FLERR,"Fix nvt/nph/npt sphere requires atom style sphere"); -fix_nh_sphere.cpp: // inertia = moment of inertia prefactor for sphere or disc -fix_nh_sphere.cpp: "Fix nvt/nph/npt sphere disc option requires 2d simulation"); -fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- */ -fix_nh_sphere.cpp: // check that all particles are finite-size -fix_nh_sphere.cpp: // no point particles allowed -fix_nh_sphere.cpp: error->one(FLERR,"Fix nvt/npt/nph/sphere require extended particles"); -fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- -fix_nh_sphere.cpp:-----------------------------------------------------------------------*/ -fix_nh_sphere.cpp: // standard nve_v velocity update -fix_nh_sphere.cpp: // set timestep here since dt may have changed or come via rRESPA -fix_nh_sphere.cpp: double dtfrotate = dtf / inertia; -fix_nh_sphere.cpp: // update omega for all particles -fix_nh_sphere.cpp: // d_omega/dt = torque / inertia -fix_nh_sphere.cpp: // 4 cases depending on radius vs shape and rmass vs mass -fix_nh_sphere.cpp: dtirotate = dtfrotate / (radius[i]*radius[i]*rmass[i]); -fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- -fix_nh_sphere.cpp:-----------------------------------------------------------------------*/ -fix_nh_sphere.cpp: // standard nve_x position update -fix_nh_sphere.cpp: // update mu for dipoles -fix_nh_sphere.cpp: // d_mu/dt = omega cross mu -fix_nh_sphere.cpp: // renormalize mu to dipole length -fix_nh_sphere.cpp: scale = mu[i][3]/sqrt(msq); -fix_nh_sphere.cpp: // Integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme -fix_nh_sphere.cpp: // Construct Q from dipole: -fix_nh_sphere.cpp: // Q is the rotation matrix from space frame to body frame -fix_nh_sphere.cpp: // i.e. v_b = Q.v_s -fix_nh_sphere.cpp: // Define mu to lie along the z axis in the body frame -fix_nh_sphere.cpp: // We take the unit dipole to avoid getting a scaling matrix -fix_nh_sphere.cpp: inv_len_mu = 1.0/mu[i][3]; -fix_nh_sphere.cpp: // v = a x [0 0 1] - cross product of mu in space and body frames -fix_nh_sphere.cpp: // s = |v| -fix_nh_sphere.cpp: // c = a.[0 0 1] = a[2] -fix_nh_sphere.cpp: // vx = [ 0 -v[2] v[1] -fix_nh_sphere.cpp: // v[2] 0 -v[0] -fix_nh_sphere.cpp: // -v[1] v[0] 0 ] -fix_nh_sphere.cpp: // then -fix_nh_sphere.cpp: // Q = I + vx + vx^2 * (1-c)/s^2 -fix_nh_sphere.cpp: if (s2 != 0.0){ // i.e. the vectors are not parallel -fix_nh_sphere.cpp: scale = (1.0 - a[2])/s2; -fix_nh_sphere.cpp: } else { // if parallel then we just have I or -I -fix_nh_sphere.cpp: Q[0][0] = 1.0/a[2]; Q[0][1] = 0.0; Q[0][2] = 0.0; -fix_nh_sphere.cpp: Q[1][0] = 0.0; Q[1][1] = 1.0/a[2]; Q[1][2] = 0.0; -fix_nh_sphere.cpp: Q[2][0] = 0.0; Q[2][1] = 0.0; Q[2][2] = 1.0/a[2]; -fix_nh_sphere.cpp: // Local copy of this particle's angular velocity (in space frame) -fix_nh_sphere.cpp: // Transform omega into body frame: w_temp= Q.w -fix_nh_sphere.cpp: // Construct rotation R1 -fix_nh_sphere.cpp: BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); -fix_nh_sphere.cpp: // Apply R1 to w: w = R.w_temp -fix_nh_sphere.cpp: // Apply R1 to Q: Q_temp = R^T.Q -fix_nh_sphere.cpp: // Construct rotation R2 -fix_nh_sphere.cpp: BuildRyMatrix(R, dtf/force->ftm2v*w[1]); -fix_nh_sphere.cpp: // Apply R2 to w: w_temp = R.w -fix_nh_sphere.cpp: // Apply R2 to Q: Q = R^T.Q_temp -fix_nh_sphere.cpp: // Construct rotation R3 -fix_nh_sphere.cpp: BuildRzMatrix(R, 2.0*dtf/force->ftm2v*w_temp[2]); -fix_nh_sphere.cpp: // Apply R3 to w: w = R.w_temp -fix_nh_sphere.cpp: // Apply R3 to Q: Q_temp = R^T.Q -fix_nh_sphere.cpp: // Construct rotation R4 -fix_nh_sphere.cpp: BuildRyMatrix(R, dtf/force->ftm2v*w[1]); -fix_nh_sphere.cpp: // Apply R4 to w: w_temp = R.w -fix_nh_sphere.cpp: // Apply R4 to Q: Q = R^T.Q_temp -fix_nh_sphere.cpp: // Construct rotation R5 -fix_nh_sphere.cpp: BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); -fix_nh_sphere.cpp: // Apply R5 to w: w = R.w_temp -fix_nh_sphere.cpp: // Apply R5 to Q: Q_temp = R^T.Q -fix_nh_sphere.cpp: // Transform w back into space frame w_temp = Q^T.w -fix_nh_sphere.cpp: // Set dipole according to updated Q: mu = Q^T.[0 0 1] * |mu| -fix_nh_sphere.cpp:/* ---------------------------------------------------------------------- -fix_nh_sphere.cpp:-----------------------------------------------------------------------*/ -fix_nh_sphere.cpp: // standard nh_v_temp scaling -fix_nph.cpp:/* ---------------------------------------------------------------------- -fix_nph.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nph.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nph.cpp:------------------------------------------------------------------------- */ -fix_nph.cpp:/* ---------------------------------------------------------------------- */ -fix_nph.cpp: // create a new compute temp style -fix_nph.cpp: // id = fix-ID + temp -fix_nph.cpp: // compute group = all since pressure is always global (group all) -fix_nph.cpp: // and thus its KE/temperature contribution should use group all -fix_nph.cpp: // create a new compute pressure style -fix_nph.cpp: // id = fix-ID + press, compute group = all -fix_nph.cpp: // pass id_temp as 4th arg to pressure constructor -fix_nph_sphere.cpp:/* ---------------------------------------------------------------------- -fix_nph_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nph_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nph_sphere.cpp:------------------------------------------------------------------------- */ -fix_nph_sphere.cpp:/* ---------------------------------------------------------------------- */ -fix_nph_sphere.cpp: error->all(FLERR,"Temperature control can not be used with fix nph/sphere"); -fix_nph_sphere.cpp: error->all(FLERR,"Pressure control must be used with fix nph/sphere"); -fix_nph_sphere.cpp: // create a new compute temp style -fix_nph_sphere.cpp: // id = fix-ID + temp -fix_nph_sphere.cpp: // compute group = all since pressure is always global (group all) -fix_nph_sphere.cpp: // and thus its KE/temperature contribution should use group all -fix_nph_sphere.cpp: newarg[2] = (char *) "temp/sphere"; -fix_nph_sphere.cpp: // create a new compute pressure style -fix_nph_sphere.cpp: // id = fix-ID + press, compute group = all -fix_nph_sphere.cpp: // pass id_temp as 4th arg to pressure constructor -fix_npt.cpp:/* ---------------------------------------------------------------------- -fix_npt.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_npt.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_npt.cpp:------------------------------------------------------------------------- */ -fix_npt.cpp:/* ---------------------------------------------------------------------- */ -fix_npt.cpp: // create a new compute temp style -fix_npt.cpp: // id = fix-ID + temp -fix_npt.cpp: // compute group = all since pressure is always global (group all) -fix_npt.cpp: // and thus its KE/temperature contribution should use group all -fix_npt.cpp: // create a new compute pressure style -fix_npt.cpp: // id = fix-ID + press, compute group = all -fix_npt.cpp: // pass id_temp as 4th arg to pressure constructor -fix_npt_sphere.cpp:/* ---------------------------------------------------------------------- -fix_npt_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_npt_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_npt_sphere.cpp:------------------------------------------------------------------------- */ -fix_npt_sphere.cpp:/* ---------------------------------------------------------------------- */ -fix_npt_sphere.cpp: error->all(FLERR,"Temperature control must be used with fix npt/sphere"); -fix_npt_sphere.cpp: error->all(FLERR,"Pressure control must be used with fix npt/sphere"); -fix_npt_sphere.cpp: // create a new compute temp style -fix_npt_sphere.cpp: // id = fix-ID + temp -fix_npt_sphere.cpp: // compute group = all since pressure is always global (group all) -fix_npt_sphere.cpp: // and thus its KE/temperature contribution should use group all -fix_npt_sphere.cpp: newarg[2] = (char *) "temp/sphere"; -fix_npt_sphere.cpp: // create a new compute pressure style -fix_npt_sphere.cpp: // id = fix-ID + press, compute group = all -fix_npt_sphere.cpp: // pass id_temp as 4th arg to pressure constructor -fix_nve.cpp:/* ---------------------------------------------------------------------- -fix_nve.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nve.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nve.cpp:------------------------------------------------------------------------- */ -fix_nve.cpp:/* ---------------------------------------------------------------------- */ -fix_nve.cpp: if (strcmp(style,"nve/sphere") != 0 && narg < 3) -fix_nve.cpp:/* ---------------------------------------------------------------------- */ -fix_nve.cpp:/* ---------------------------------------------------------------------- */ -fix_nve.cpp:/* ---------------------------------------------------------------------- -fix_nve.cpp:------------------------------------------------------------------------- */ -fix_nve.cpp: // update v and x of atoms in group -fix_nve.cpp: dtfm = dtf / rmass[i]; -fix_nve.cpp: dtfm = dtf / mass[type[i]]; -fix_nve.cpp:/* ---------------------------------------------------------------------- */ -fix_nve.cpp: // update v of atoms in group -fix_nve.cpp: dtfm = dtf / rmass[i]; -fix_nve.cpp: dtfm = dtf / mass[type[i]]; -fix_nve.cpp:/* ---------------------------------------------------------------------- */ -fix_nve.cpp: // innermost level - NVE update of v and x -fix_nve.cpp: // all other levels - NVE update of v -fix_nve.cpp:/* ---------------------------------------------------------------------- */ -fix_nve.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_limit.cpp:/* ---------------------------------------------------------------------- -fix_nve_limit.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nve_limit.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nve_limit.cpp:------------------------------------------------------------------------- */ -fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_limit.cpp: if (narg != 4) error->all(FLERR,"Illegal fix nve/limit command"); -fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_limit.cpp: vlimitsq = (xlimit/dtv) * (xlimit/dtv); -fix_nve_limit.cpp: // warn if using fix shake, which will lead to invalid constraint forces -fix_nve_limit.cpp: error->warning(FLERR,"Should not use fix nve/limit with fix shake or fix rattle"); -fix_nve_limit.cpp:/* ---------------------------------------------------------------------- -fix_nve_limit.cpp:------------------------------------------------------------------------- */ -fix_nve_limit.cpp: dtfm = dtf / rmass[i]; -fix_nve_limit.cpp: scale = sqrt(vlimitsq/vsq); -fix_nve_limit.cpp: dtfm = dtf / mass[type[i]]; -fix_nve_limit.cpp: scale = sqrt(vlimitsq/vsq); -fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_limit.cpp: dtfm = dtf / rmass[i]; -fix_nve_limit.cpp: scale = sqrt(vlimitsq/vsq); -fix_nve_limit.cpp: dtfm = dtf / mass[type[i]]; -fix_nve_limit.cpp: scale = sqrt(vlimitsq/vsq); -fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_limit.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_limit.cpp: vlimitsq = (xlimit/dtv) * (xlimit/dtv); -fix_nve_limit.cpp:/* ---------------------------------------------------------------------- -fix_nve_limit.cpp:------------------------------------------------------------------------- */ -fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- -fix_nve_noforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nve_noforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nve_noforce.cpp:------------------------------------------------------------------------- */ -fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_noforce.cpp: if (narg != 3) error->all(FLERR,"Illegal fix nve/noforce command"); -fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_noforce.cpp: if (flag) return; // only used by NPT,NPH -fix_nve_noforce.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_sphere.cpp:/* ---------------------------------------------------------------------- -fix_nve_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nve_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nve_sphere.cpp:------------------------------------------------------------------------- */ -fix_nve_sphere.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_sphere.cpp: if (narg < 3) error->all(FLERR,"Illegal fix nve/sphere command"); -fix_nve_sphere.cpp: // process extra keywords -fix_nve_sphere.cpp: // inertia = moment of inertia prefactor for sphere or disc -fix_nve_sphere.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix nve/sphere command"); -fix_nve_sphere.cpp: else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) { -fix_nve_sphere.cpp: } else error->all(FLERR,"Illegal fix nve/sphere command"); -fix_nve_sphere.cpp: error->all(FLERR,"Fix nve/sphere disc requires 2d simulation"); -fix_nve_sphere.cpp: else error->all(FLERR,"Illegal fix nve/sphere command"); -fix_nve_sphere.cpp: // error checks -fix_nve_sphere.cpp: error->all(FLERR,"Fix nve/sphere requires atom style sphere"); -fix_nve_sphere.cpp: error->all(FLERR,"Fix nve/sphere update dipole requires atom attribute mu"); -fix_nve_sphere.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_sphere.cpp: // check that all particles are finite-size spheres -fix_nve_sphere.cpp: // no point particles allowed -fix_nve_sphere.cpp: error->one(FLERR,"Fix nve/sphere requires extended particles"); -fix_nve_sphere.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_sphere.cpp: // set timestep here since dt may have changed or come via rRESPA -fix_nve_sphere.cpp: double dtfrotate = dtf / inertia; -fix_nve_sphere.cpp: // update v,x,omega for all particles -fix_nve_sphere.cpp: // d_omega/dt = torque / inertia -fix_nve_sphere.cpp: dtfm = dtf / rmass[i]; -fix_nve_sphere.cpp: dtirotate = dtfrotate / (radius[i]*radius[i]*rmass[i]); -fix_nve_sphere.cpp: // update mu for dipoles -fix_nve_sphere.cpp: // d_mu/dt = omega cross mu -fix_nve_sphere.cpp: // renormalize mu to dipole length -fix_nve_sphere.cpp: scale = mu[i][3]/sqrt(msq); -fix_nve_sphere.cpp: // integrate orientation following Dullweber-Leimkuhler-Maclachlan scheme -fix_nve_sphere.cpp: // Construct Q from dipole: -fix_nve_sphere.cpp: // Q is the rotation matrix from space frame to body frame -fix_nve_sphere.cpp: // i.e. v_b = Q.v_s -fix_nve_sphere.cpp: // define mu to lie along the z axis in the body frame -fix_nve_sphere.cpp: // take the unit dipole to avoid getting a scaling matrix -fix_nve_sphere.cpp: inv_len_mu = 1.0/mu[i][3]; -fix_nve_sphere.cpp: // v = a x [0 0 1] - cross product of mu in space and body frames -fix_nve_sphere.cpp: // s = |v| -fix_nve_sphere.cpp: // c = a.[0 0 1] = a[2] -fix_nve_sphere.cpp: // vx = [ 0 -v[2] v[1] -fix_nve_sphere.cpp: // v[2] 0 -v[0] -fix_nve_sphere.cpp: // -v[1] v[0] 0 ] -fix_nve_sphere.cpp: // then -fix_nve_sphere.cpp: // Q = I + vx + vx^2 * (1-c)/s^2 -fix_nve_sphere.cpp: if (s2 != 0.0){ // i.e. the vectors are not parallel -fix_nve_sphere.cpp: scale = (1.0 - a[2])/s2; -fix_nve_sphere.cpp: } else { // if parallel then we just have I or -I -fix_nve_sphere.cpp: Q[0][0] = 1.0/a[2]; Q[0][1] = 0.0; Q[0][2] = 0.0; -fix_nve_sphere.cpp: Q[1][0] = 0.0; Q[1][1] = 1.0/a[2]; Q[1][2] = 0.0; -fix_nve_sphere.cpp: Q[2][0] = 0.0; Q[2][1] = 0.0; Q[2][2] = 1.0/a[2]; -fix_nve_sphere.cpp: // Local copy of this particle's angular velocity (in space frame) -fix_nve_sphere.cpp: // Transform omega into body frame: w_temp= Q.w -fix_nve_sphere.cpp: // Construct rotation R1 -fix_nve_sphere.cpp: BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); -fix_nve_sphere.cpp: // Apply R1 to w: w = R.w_temp -fix_nve_sphere.cpp: // Apply R1 to Q: Q_temp = R^T.Q -fix_nve_sphere.cpp: // Construct rotation R2 -fix_nve_sphere.cpp: BuildRyMatrix(R, dtf/force->ftm2v*w[1]); -fix_nve_sphere.cpp: // Apply R2 to w: w_temp = R.w -fix_nve_sphere.cpp: // Apply R2 to Q: Q = R^T.Q_temp -fix_nve_sphere.cpp: // Construct rotation R3 -fix_nve_sphere.cpp: BuildRzMatrix(R, 2.0*dtf/force->ftm2v*w_temp[2]); -fix_nve_sphere.cpp: // Apply R3 to w: w = R.w_temp -fix_nve_sphere.cpp: // Apply R3 to Q: Q_temp = R^T.Q -fix_nve_sphere.cpp: // Construct rotation R4 -fix_nve_sphere.cpp: BuildRyMatrix(R, dtf/force->ftm2v*w[1]); -fix_nve_sphere.cpp: // Apply R4 to w: w_temp = R.w -fix_nve_sphere.cpp: // Apply R4 to Q: Q = R^T.Q_temp -fix_nve_sphere.cpp: // Construct rotation R5 -fix_nve_sphere.cpp: BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); -fix_nve_sphere.cpp: // Apply R5 to w: w = R.w_temp -fix_nve_sphere.cpp: // Apply R5 to Q: Q_temp = R^T.Q -fix_nve_sphere.cpp: // Transform w back into space frame w_temp = Q^T.w -fix_nve_sphere.cpp: // Set dipole according to updated Q: mu = Q^T.[0 0 1] * |mu| -fix_nve_sphere.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_sphere.cpp: // set timestep here since dt may have changed or come via rRESPA -fix_nve_sphere.cpp: double dtfrotate = dtf / inertia; -fix_nve_sphere.cpp: // update v,omega for all particles -fix_nve_sphere.cpp: // d_omega/dt = torque / inertia -fix_nve_sphere.cpp: dtfm = dtf / rmass[i]; -fix_nve_sphere.cpp: dtirotate = dtfrotate / (radius[i]*radius[i]*rmass[i]); -fix_nve_spin.cpp:/* ---------------------------------------------------------------------- -fix_nve_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nve_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nve_spin.cpp:------------------------------------------------------------------------- */ -fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_spin.cpp: if (narg < 3) error->all(FLERR,"Illegal fix nve/spin command"); -fix_nve_spin.cpp: if (strcmp(arg[iarg],"nve/spin") == 0) { -fix_nve_spin.cpp: if (iarg+1 > narg) error->all(FLERR,"Illegal fix nve/spin command"); -fix_nve_spin.cpp: // error checks -fix_nve_spin.cpp: error->all(FLERR,"Fix nve/spin requires spin attribute mumag"); -fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_spin.cpp: /*int idamp; -fix_nve_spin.cpp: if (strstr(modify->fix[idamp]->style,"damping/spin")) break; -fix_nve_spin.cpp: */ -fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_spin.cpp: // Advance half spins all particles -fix_nve_spin.cpp: //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 -fix_nve_spin.cpp: // update half v all particles -fix_nve_spin.cpp: if (rmass) dtfm = dtf / rmass[i]; -fix_nve_spin.cpp: else dtfm = dtf / mass[type[i]]; -fix_nve_spin.cpp: // update x for all particles -fix_nve_spin.cpp://#define FORCE_PRINT -fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_spin.cpp: // regular communication vs neighbor list rebuild -fix_nve_spin.cpp: // force computations -fix_nve_spin.cpp: // important for pair to come before bonded contributions -fix_nve_spin.cpp: // since some bonded potentials tally pairwise energy/virial -fix_nve_spin.cpp: // and Pair:ev_tally() needs to be called before any tallying -fix_nve_spin.cpp: // reverse communication of forces -fix_nve_spin.cpp: // force modifications -fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_spin.cpp: g[0] /= (1+0.25*fm2*dts*dts); -fix_nve_spin.cpp: g[1] /= (1+0.25*fm2*dts*dts); -fix_nve_spin.cpp: g[2] /= (1+0.25*fm2*dts*dts); -fix_nve_spin.cpp: //Renormalization (may not be necessary) -fix_nve_spin.cpp: scale = 1.0/sqrt(msq); -fix_nve_spin.cpp:/* ---------------------------------------------------------------------- */ -fix_nve_spin.cpp: // update half v for all particles -fix_nve_spin.cpp: if (rmass) dtfm = dtf / rmass[i]; -fix_nve_spin.cpp: else dtfm = dtf / mass[type[i]]; -fix_nve_spin.cpp: // Advance half spins all particles -fix_nve_spin.cpp: //See Omelyan et al., PRL 86, 2001 and P.W. Ma et al, PRB 83, 2011 -fix_nvt.cpp:/* ---------------------------------------------------------------------- -fix_nvt.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nvt.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nvt.cpp:------------------------------------------------------------------------- */ -fix_nvt.cpp:/* ---------------------------------------------------------------------- */ -fix_nvt.cpp: // create a new compute temp style -fix_nvt.cpp: // id = fix-ID + temp -fix_nvt_sllod.cpp:/* ---------------------------------------------------------------------- -fix_nvt_sllod.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nvt_sllod.cpp: www.cs.sandia.gov/~sjplimp/lammps.html -fix_nvt_sllod.cpp:------------------------------------------------------------------------- */ -fix_nvt_sllod.cpp:/* ---------------------------------------------------------------------- -fix_nvt_sllod.cpp:------------------------------------------------------------------------- */ -fix_nvt_sllod.cpp:enum{NO_REMAP,X_REMAP,V_REMAP}; // same as fix_deform.cpp -fix_nvt_sllod.cpp:/* ---------------------------------------------------------------------- */ -fix_nvt_sllod.cpp: error->all(FLERR,"Temperature control must be used with fix nvt/sllod"); -fix_nvt_sllod.cpp: error->all(FLERR,"Pressure control can not be used with fix nvt/sllod"); -fix_nvt_sllod.cpp: // default values -fix_nvt_sllod.cpp: // create a new compute temp style -fix_nvt_sllod.cpp: // id = fix-ID + temp -fix_nvt_sllod.cpp: newarg[2] = (char *) "temp/deform"; -fix_nvt_sllod.cpp:/* ---------------------------------------------------------------------- */ -fix_nvt_sllod.cpp: error->all(FLERR,"Temperature for fix nvt/sllod does not have a bias"); -fix_nvt_sllod.cpp: if (strcmp(temperature->style,"temp/deform") != 0) nondeformbias = 1; -fix_nvt_sllod.cpp: // check fix deform remap settings -fix_nvt_sllod.cpp: error->all(FLERR,"Using fix nvt/sllod with inconsistent fix deform " -fix_nvt_sllod.cpp: error->all(FLERR,"Using fix nvt/sllod with no fix deform defined"); -fix_nvt_sllod.cpp:/* ---------------------------------------------------------------------- -fix_nvt_sllod.cpp:-----------------------------------------------------------------------*/ -fix_nvt_sllod.cpp: // remove and restore bias = streaming velocity = Hrate*lamda + Hratelo -fix_nvt_sllod.cpp: // thermostat thermal velocity only -fix_nvt_sllod.cpp: // vdelu = SLLOD correction = Hrate*Hinv*vthermal -fix_nvt_sllod.cpp: // for non temp/deform BIAS: -fix_nvt_sllod.cpp: // calculate temperature since some computes require temp -fix_nvt_sllod.cpp: // computed on current nlocal atoms to remove bias -fix_nvt_sphere.cpp:/* ---------------------------------------------------------------------- -fix_nvt_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_nvt_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_nvt_sphere.cpp:------------------------------------------------------------------------- */ -fix_nvt_sphere.cpp:/* ---------------------------------------------------------------------- */ -fix_nvt_sphere.cpp: error->all(FLERR,"Temperature control must be used with fix nvt/sphere"); -fix_nvt_sphere.cpp: error->all(FLERR,"Pressure control can not be used with fix nvt/sphere"); -fix_nvt_sphere.cpp: // create a new compute temp style -fix_nvt_sphere.cpp: // id = fix-ID + temp -fix_nvt_sphere.cpp: newarg[2] = (char *) "temp/sphere"; -fix_planeforce.cpp:/* ---------------------------------------------------------------------- -fix_planeforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_planeforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_planeforce.cpp:------------------------------------------------------------------------- */ -fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ -fix_planeforce.cpp: xdir /= len; -fix_planeforce.cpp: ydir /= len; -fix_planeforce.cpp: zdir /= len; -fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ -fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ -fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ -fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ -fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ -fix_planeforce.cpp:/* ---------------------------------------------------------------------- */ -fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- -fix_press_berendsen.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_press_berendsen.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_press_berendsen.cpp:------------------------------------------------------------------------- */ -fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_press_berendsen.cpp: if (narg < 5) error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: // Berendsen barostat applied every step -fix_press_berendsen.cpp: // default values -fix_press_berendsen.cpp: // process keywords -fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen for a 2d simulation"); -fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: else error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: else error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: } else error->all(FLERR,"Illegal fix press/berendsen command"); -fix_press_berendsen.cpp: // error checks -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen for a 2d simulation"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen for a 2d simulation"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); -fix_press_berendsen.cpp: "Cannot use fix press/berendsen on a non-periodic dimension"); -fix_press_berendsen.cpp: "Cannot use fix press/berendsen on a non-periodic dimension"); -fix_press_berendsen.cpp: "Cannot use fix press/berendsen on a non-periodic dimension"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); -fix_press_berendsen.cpp: error->all(FLERR,"Invalid fix press/berendsen pressure settings"); -fix_press_berendsen.cpp: error->all(FLERR,"Fix press/berendsen damping parameters must be > 0.0"); -fix_press_berendsen.cpp: // pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof -fix_press_berendsen.cpp: // else pstyle = ANISO -> 3 dof -fix_press_berendsen.cpp: // create a new compute temp style -fix_press_berendsen.cpp: // id = fix-ID + temp -fix_press_berendsen.cpp: // compute group = all since pressure is always global (group all) -fix_press_berendsen.cpp: // and thus its KE/temperature contribution should use group all -fix_press_berendsen.cpp: // create a new compute pressure style -fix_press_berendsen.cpp: // id = fix-ID + press, compute group = all -fix_press_berendsen.cpp: // pass id_temp as 4th arg to pressure constructor -fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_press_berendsen.cpp: // delete temperature and pressure if fix created them -fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_press_berendsen.cpp: error->all(FLERR,"Cannot use fix press/berendsen with triclinic box"); -fix_press_berendsen.cpp: // insure no conflict with fix deform -fix_press_berendsen.cpp: error->all(FLERR,"Cannot use fix press/berendsen and " -fix_press_berendsen.cpp: // set temperature and pressure ptrs -fix_press_berendsen.cpp: error->all(FLERR,"Temperature ID for fix press/berendsen does not exist"); -fix_press_berendsen.cpp: error->all(FLERR,"Pressure ID for fix press/berendsen does not exist"); -fix_press_berendsen.cpp: // Kspace setting -fix_press_berendsen.cpp: // detect if any rigid fixes exist so rigid bodies move when box is remapped -fix_press_berendsen.cpp: // rfix[] = indices to each fix rigid -fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- -fix_press_berendsen.cpp:------------------------------------------------------------------------- */ -fix_press_berendsen.cpp: // trigger virial computation on next timestep -fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_press_berendsen.cpp: // compute new T,P -fix_press_berendsen.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_press_berendsen.cpp: pow(1.0 - update->dt/p_period[i] * -fix_press_berendsen.cpp: (p_target[i]-p_current[i])/bulkmodulus,1.0/3.0); -fix_press_berendsen.cpp: // remap simulation box and atoms -fix_press_berendsen.cpp: // redo KSpace coeffs since volume has changed -fix_press_berendsen.cpp: // trigger virial computation on next timestep -fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_press_berendsen.cpp: double ave = 1.0/3.0 * (tensor[0] + tensor[1] + tensor[2]); -fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- -fix_press_berendsen.cpp:------------------------------------------------------------------------- */ -fix_press_berendsen.cpp: // convert pertinent atoms and rigid bodies to lamda coords -fix_press_berendsen.cpp: // reset global and local box to new size/shape -fix_press_berendsen.cpp: // convert pertinent atoms and rigid bodies back to box coords -fix_press_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_press_berendsen.cpp: // reset id_temp of pressure to new temperature ID -fix_press_berendsen.cpp: error->all(FLERR,"Pressure ID for fix press/berendsen does not exist"); -fix_print.cpp:/* ---------------------------------------------------------------------- -fix_print.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_print.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_print.cpp:------------------------------------------------------------------------- */ -fix_print.cpp:/* ---------------------------------------------------------------------- */ -fix_print.cpp: copy = (char *) memory->smalloc(n*sizeof(char),"fix/print:copy"); -fix_print.cpp: work = (char *) memory->smalloc(n*sizeof(char),"fix/print:work"); -fix_print.cpp: // parse optional args -fix_print.cpp: // print file comment line -fix_print.cpp: // add nfirst to all computes that store invocation times -fix_print.cpp: // since don't know a priori which are invoked via variables by this fix -fix_print.cpp: // once in end_of_step() can set timestep for ones actually invoked -fix_print.cpp: const bigint nfirst = (update->ntimestep/nevery)*nevery + nevery; -fix_print.cpp:/* ---------------------------------------------------------------------- */ -fix_print.cpp:/* ---------------------------------------------------------------------- */ -fix_print.cpp:/* ---------------------------------------------------------------------- */ -fix_print.cpp: // make a copy of string to work on -fix_print.cpp: // substitute for $ variables (no printing) -fix_print.cpp: // append a newline and print final copy -fix_print.cpp: // variable evaluation may invoke computes so wrap with clear/add -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_property_atom.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- */ -fix_property_atom.cpp: if (narg < 4) error->all(FLERR,"Illegal fix property/atom command"); -fix_property_atom.cpp: error->all(FLERR,"Fix property/atom mol when atom_style " -fix_property_atom.cpp: error->all(FLERR,"Fix property/atom cannot specify mol twice"); -fix_property_atom.cpp: error->all(FLERR,"Fix property/atom q when atom_style " -fix_property_atom.cpp: error->all(FLERR,"Fix property/atom cannot specify q twice"); -fix_property_atom.cpp: error->all(FLERR,"Fix property/atom rmass when atom_style " -fix_property_atom.cpp: error->all(FLERR,"Fix property/atom cannot specify rmass twice"); -fix_property_atom.cpp: error->all(FLERR,"Fix property/atom vector name already exists"); -fix_property_atom.cpp: error->all(FLERR,"Fix property/atom vector name already exists"); -fix_property_atom.cpp: // optional args -fix_property_atom.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix property/atom command"); -fix_property_atom.cpp: else error->all(FLERR,"Illegal fix property/atom command"); -fix_property_atom.cpp: } else error->all(FLERR,"Illegal fix property/atom command"); -fix_property_atom.cpp: // warn if mol or charge keyword used without ghost yes -fix_property_atom.cpp: error->warning(FLERR,"Fix property/atom mol or charge or rmass " -fix_property_atom.cpp: "w/out ghost communication"); -fix_property_atom.cpp: // store current atom style -fix_property_atom.cpp: // perform initial allocation of atom-based array -fix_property_atom.cpp: // register with Atom class -fix_property_atom.cpp:/* ---------------------------------------------------------------------- */ -fix_property_atom.cpp: // unregister callbacks to this fix from Atom class -fix_property_atom.cpp: // deallocate per-atom vectors in Atom class -fix_property_atom.cpp: // set ptrs to NULL, so they no longer exist for Atom class -fix_property_atom.cpp:/* ---------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- */ -fix_property_atom.cpp: // error if atom style has changed since fix was defined -fix_property_atom.cpp: // don't allow this b/c user could change to style that defines molecule,q -fix_property_atom.cpp: error->all(FLERR,"Atom style was redefined after using fix property/atom"); -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp: // loop over lines of atom info -fix_property_atom.cpp: // tokenize the line into values -fix_property_atom.cpp: // if I own atom tag, unpack its values -fix_property_atom.cpp: // assign words in line to per-atom vectors -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp: // 1st column = atom tag -fix_property_atom.cpp: // rest of columns = per-atom values -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp: // skip to Nth set of extra values -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_property_atom.cpp:/* ---------------------------------------------------------------------- -fix_property_atom.cpp:------------------------------------------------------------------------- */ -fix_read_restart.cpp:/* ---------------------------------------------------------------------- -fix_read_restart.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_read_restart.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_read_restart.cpp:------------------------------------------------------------------------- */ -fix_read_restart.cpp:/* ---------------------------------------------------------------------- */ -fix_read_restart.cpp: // perform initial allocation of atom-based array -fix_read_restart.cpp: // register with Atom class -fix_read_restart.cpp: // extra = copy of atom->extra -fix_read_restart.cpp:/* ---------------------------------------------------------------------- */ -fix_read_restart.cpp: // unregister callback to this fix from Atom class -fix_read_restart.cpp: // delete locally stored arrays -fix_read_restart.cpp:/* ---------------------------------------------------------------------- */ -fix_read_restart.cpp:/* ---------------------------------------------------------------------- -fix_read_restart.cpp:------------------------------------------------------------------------- */ -fix_read_restart.cpp:/* ---------------------------------------------------------------------- -fix_read_restart.cpp:------------------------------------------------------------------------- */ -fix_read_restart.cpp:/* ---------------------------------------------------------------------- -fix_read_restart.cpp:------------------------------------------------------------------------- */ -fix_read_restart.cpp:/* ---------------------------------------------------------------------- -fix_read_restart.cpp:------------------------------------------------------------------------- */ -fix_read_restart.cpp:/* ---------------------------------------------------------------------- -fix_read_restart.cpp:------------------------------------------------------------------------- */ -fix_recenter.cpp:/* ---------------------------------------------------------------------- -fix_recenter.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_recenter.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_recenter.cpp:------------------------------------------------------------------------- */ -fix_recenter.cpp:/* ---------------------------------------------------------------------- -fix_recenter.cpp:------------------------------------------------------------------------- */ -fix_recenter.cpp:/* ---------------------------------------------------------------------- */ -fix_recenter.cpp: // optional args -fix_recenter.cpp: // scale xcom,ycom,zcom -fix_recenter.cpp: // cannot have 0 atoms in group -fix_recenter.cpp:/* ---------------------------------------------------------------------- */ -fix_recenter.cpp:/* ---------------------------------------------------------------------- */ -fix_recenter.cpp: // warn if any integrate fix comes after this one -fix_recenter.cpp: // if any components of requested COM were INIT, store initial COM -fix_recenter.cpp:/* ---------------------------------------------------------------------- */ -fix_recenter.cpp: // target COM -fix_recenter.cpp: // bounding box around domain works for both orthogonal and triclinic -fix_recenter.cpp: // current COM -fix_recenter.cpp: // shift coords by difference between actual COM and requested COM -fix_recenter.cpp:/* ---------------------------------------------------------------------- */ -fix_recenter.cpp: // outermost level - operate recenter -fix_recenter.cpp: // all other levels - nothing -fix_recenter.cpp:/* ---------------------------------------------------------------------- */ -fix_recenter.cpp:/* ---------------------------------------------------------------------- */ -fix_respa.cpp:/* ---------------------------------------------------------------------- -fix_respa.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_respa.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_respa.cpp:------------------------------------------------------------------------- */ -fix_respa.cpp:/* ---------------------------------------------------------------------- */ -fix_respa.cpp: // nlevels = # of rRESPA levels -fix_respa.cpp: // optional arguments -fix_respa.cpp: // perform initial allocation of atom-based arrays -fix_respa.cpp: // register with Atom class -fix_respa.cpp:/* ---------------------------------------------------------------------- */ -fix_respa.cpp: // unregister callbacks to this fix from Atom class -fix_respa.cpp: // delete locally stored arrays -fix_respa.cpp:/* ---------------------------------------------------------------------- */ -fix_respa.cpp:/* ---------------------------------------------------------------------- -fix_respa.cpp:------------------------------------------------------------------------- */ -fix_respa.cpp:/* ---------------------------------------------------------------------- -fix_respa.cpp:------------------------------------------------------------------------- */ -fix_respa.cpp:/* ---------------------------------------------------------------------- -fix_respa.cpp:------------------------------------------------------------------------- */ -fix_respa.cpp:/* ---------------------------------------------------------------------- -fix_respa.cpp:------------------------------------------------------------------------- */ -fix_respa.cpp:/* ---------------------------------------------------------------------- -fix_respa.cpp:------------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- -fix_restrain.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_restrain.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_restrain.cpp:------------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- -fix_restrain.cpp:------------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- */ -fix_restrain.cpp: // parse args -fix_restrain.cpp: target[nrestrain] *= MY_PI / 180.0; -fix_restrain.cpp: target[nrestrain] *= MY_PI / 180.0; -fix_restrain.cpp: // require atom map to lookup atom IDs -fix_restrain.cpp:/* ---------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- */ -fix_restrain.cpp:/* ---------------------------------------------------------------------- -fix_restrain.cpp:---------------------------------------------------------------------- */ -fix_restrain.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_restrain.cpp: // newton_bond on: only processor owning i2 computes restraint -fix_restrain.cpp: // newton_bond off: only processors owning either of i1,i2 computes restraint -fix_restrain.cpp: // force & energy -fix_restrain.cpp: if (r > 0.0) fbond = -2.0*rk/r; -fix_restrain.cpp: // apply force to each of 2 atoms -fix_restrain.cpp:/* ---------------------------------------------------------------------- -fix_restrain.cpp:---------------------------------------------------------------------- */ -fix_restrain.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_restrain.cpp: // newton_bond on: only processor owning i2 computes restraint -fix_restrain.cpp: // newton_bond off: only processors owning any of i1-i3 computes restraint -fix_restrain.cpp: // 1st bond -fix_restrain.cpp: // 2nd bond -fix_restrain.cpp: // angle (cos and sin) -fix_restrain.cpp: c /= r1*r2; -fix_restrain.cpp: s = 1.0/s; -fix_restrain.cpp: // force & energy -fix_restrain.cpp: a11 = a*c / rsq1; -fix_restrain.cpp: a12 = -a / (r1*r2); -fix_restrain.cpp: a22 = a*c / rsq2; -fix_restrain.cpp: // apply force to each of 3 atoms -fix_restrain.cpp:/* ---------------------------------------------------------------------- -fix_restrain.cpp:---------------------------------------------------------------------- */ -fix_restrain.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_restrain.cpp: // newton_bond on: only processor owning i2 computes restraint -fix_restrain.cpp: // newton_bond off: only processors owning any of i1-i4 computes restraint -fix_restrain.cpp: // 1st bond -fix_restrain.cpp: // 2nd bond -fix_restrain.cpp: // 3rd bond -fix_restrain.cpp: if (rg > 0) rginv = 1.0/rg; -fix_restrain.cpp: if (rasq > 0) ra2inv = 1.0/rasq; -fix_restrain.cpp: if (rbsq > 0) rb2inv = 1.0/rbsq; -fix_restrain.cpp: // error check -fix_restrain.cpp: mult = 1; // multiplicity -fix_restrain.cpp: // apply force to each of 4 atoms -fix_restrain.cpp:/* ---------------------------------------------------------------------- -fix_restrain.cpp:------------------------------------------------------------------------- */ -fix_setforce.cpp:/* ---------------------------------------------------------------------- -fix_setforce.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_setforce.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_setforce.cpp:------------------------------------------------------------------------- */ -fix_setforce.cpp:/* ---------------------------------------------------------------------- */ -fix_setforce.cpp: // optional args -fix_setforce.cpp:/* ---------------------------------------------------------------------- */ -fix_setforce.cpp:/* ---------------------------------------------------------------------- */ -fix_setforce.cpp:/* ---------------------------------------------------------------------- */ -fix_setforce.cpp: // check variables -fix_setforce.cpp: // set index and check validity of region -fix_setforce.cpp: // cannot use non-zero forces for a minimization since no energy is integrated -fix_setforce.cpp: // use fix addforce instead -fix_setforce.cpp:/* ---------------------------------------------------------------------- */ -fix_setforce.cpp:/* ---------------------------------------------------------------------- */ -fix_setforce.cpp:/* ---------------------------------------------------------------------- */ -fix_setforce.cpp: // update region if necessary -fix_setforce.cpp: // reallocate sforce array if necessary -fix_setforce.cpp: // variable force, wrap with clear/add -fix_setforce.cpp:/* ---------------------------------------------------------------------- */ -fix_setforce.cpp: // set force to desired value on requested level, 0.0 on other levels -fix_setforce.cpp:/* ---------------------------------------------------------------------- */ -fix_setforce.cpp:/* ---------------------------------------------------------------------- -fix_setforce.cpp:------------------------------------------------------------------------- */ -fix_setforce.cpp: // only sum across procs one time -fix_setforce.cpp:/* ---------------------------------------------------------------------- -fix_setforce.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_shear_history.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ -fix_shear_history.cpp: if (newton_pair) comm_reverse = 1; // just for single npartner value -fix_shear_history.cpp: // variable-size history communicated via -fix_shear_history.cpp: // reverse_comm_fix_variable() -fix_shear_history.cpp: // perform initial allocation of atom-based arrays -fix_shear_history.cpp: // register with atom class -fix_shear_history.cpp: // initialize npartner to 0 so neighbor list creation is OK the 1st time -fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ -fix_shear_history.cpp: // unregister this fix so atom class doesn't invoke it any more -fix_shear_history.cpp: // delete locally stored arrays -fix_shear_history.cpp: // to better detect use-after-delete errors -fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp: create pages if first time or if neighbor pgsize/oneatom has changed -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp: b/c there is no guarantee of a current neigh list (even on continued run) -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp: onesided version for sphere contact with line/tri particles -fix_shear_history.cpp: neighbor list has I = sphere, J = line/tri -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp: // NOTE: all operations until very end are with nlocal_neigh <= current nlocal -fix_shear_history.cpp: // b/c previous neigh list was built with nlocal_neigh -fix_shear_history.cpp: // nlocal can be larger if other fixes added atoms at this pre_exchange() -fix_shear_history.cpp: // zero npartner for owned atoms -fix_shear_history.cpp: // clear 2 page data structures -fix_shear_history.cpp: // 1st loop over neighbor list, I = sphere, J = tri -fix_shear_history.cpp: // only calculate npartner for owned spheres -fix_shear_history.cpp: // get page chunks to store atom IDs and shear history for owned atoms -fix_shear_history.cpp: // 2nd loop over neighbor list, I = sphere, J = tri -fix_shear_history.cpp: // store atom IDs and shear history for owned spheres -fix_shear_history.cpp: // re-zero npartner to use as counter -fix_shear_history.cpp: // set maxtouch = max # of partners of any owned atom -fix_shear_history.cpp: // bump up comm->maxexchange_fix if necessary -fix_shear_history.cpp: // zero npartner values from previous nlocal_neigh to current nlocal -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp: newton on version, for sphere/sphere contacts -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp: // NOTE: all operations until very end are with -fix_shear_history.cpp: // nlocal_neigh <= current nlocal and nall_neigh -fix_shear_history.cpp: // b/c previous neigh list was built with nlocal_neigh,nghost_neigh -fix_shear_history.cpp: // nlocal can be larger if other fixes added atoms at this pre_exchange() -fix_shear_history.cpp: // zero npartner for owned+ghost atoms -fix_shear_history.cpp: // clear 2 page data structures -fix_shear_history.cpp: // 1st loop over neighbor list -fix_shear_history.cpp: // calculate npartner for owned+ghost atoms -fix_shear_history.cpp: // perform reverse comm to augment owned npartner counts with ghost counts -fix_shear_history.cpp: // get page chunks to store atom IDs and shear history for owned+ghost atoms -fix_shear_history.cpp: // 2nd loop over neighbor list -fix_shear_history.cpp: // store atom IDs and shear history for owned+ghost atoms -fix_shear_history.cpp: // re-zero npartner to use as counter -fix_shear_history.cpp: // perform reverse comm to augment -fix_shear_history.cpp: // owned atom partner/shearpartner with ghost info -fix_shear_history.cpp: // use variable variant b/c size of packed data can be arbitrarily large -fix_shear_history.cpp: // if many touching neighbors for large particle -fix_shear_history.cpp: // set maxtouch = max # of partners of any owned atom -fix_shear_history.cpp: // bump up comm->maxexchange_fix if necessary -fix_shear_history.cpp: // zero npartner values from previous nlocal_neigh to current nlocal -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp: newton off version, for sphere/sphere contacts -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp: // NOTE: all operations until very end are with nlocal_neigh <= current nlocal -fix_shear_history.cpp: // b/c previous neigh list was built with nlocal_neigh -fix_shear_history.cpp: // nlocal can be larger if other fixes added atoms at this pre_exchange() -fix_shear_history.cpp: // zero npartner for owned atoms -fix_shear_history.cpp: // clear 2 page data structures -fix_shear_history.cpp: // 1st loop over neighbor list -fix_shear_history.cpp: // calculate npartner for owned atoms -fix_shear_history.cpp: // get page chunks to store atom IDs and shear history for owned atoms -fix_shear_history.cpp: // 2nd loop over neighbor list -fix_shear_history.cpp: // store atom IDs and shear history for owned atoms -fix_shear_history.cpp: // re-zero npartner to use as counter -fix_shear_history.cpp: // set maxtouch = max # of partners of any owned atom -fix_shear_history.cpp: // bump up comm->maxexchange_fix if necessary -fix_shear_history.cpp: // zero npartner values from previous nlocal_neigh to current nlocal -fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp: // just copy pointers for partner and shearpartner -fix_shear_history.cpp: // b/c can't overwrite chunk allocation inside ipage,dpage -fix_shear_history.cpp: // incoming atoms in unpack_exchange just grab new chunks -fix_shear_history.cpp: // so are orphaning chunks for migrating atoms -fix_shear_history.cpp: // OK, b/c will reset ipage,dpage on next reneighboring -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp: // NOTE: how do I know comm buf is big enough if extreme # of touching neighs -fix_shear_history.cpp: // Comm::BUFEXTRA may need to be increased -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp: // allocate new chunks from ipage,dpage for incoming values -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp: // ipage = NULL if being called from granular pair style init() -fix_shear_history.cpp: // skip to Nth set of extra values -fix_shear_history.cpp: // allocate new chunks from ipage,dpage for incoming values -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_shear_history.cpp: // maxtouch_all = max # of touching partners across all procs -fix_shear_history.cpp:/* ---------------------------------------------------------------------- -fix_shear_history.cpp:------------------------------------------------------------------------- */ -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- -fix_spring_chunk.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_spring_chunk.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_spring_chunk.cpp:------------------------------------------------------------------------- */ -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_chunk.cpp: if (narg != 6) error->all(FLERR,"Illegal fix spring/chunk command"); -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_chunk.cpp: // decrement lock counter in compute chunk/atom, it if still exists -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_chunk.cpp: // current indices for idchunk and idcom -fix_spring_chunk.cpp: error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk"); -fix_spring_chunk.cpp: if (strcmp(cchunk->style,"chunk/atom") != 0) -fix_spring_chunk.cpp: error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute"); -fix_spring_chunk.cpp: error->all(FLERR,"Com/chunk compute does not exist for fix spring/chunk"); -fix_spring_chunk.cpp: if (strcmp(ccom->style,"com/chunk") != 0) -fix_spring_chunk.cpp: error->all(FLERR,"Fix spring/chunk does not use com/chunk compute"); -fix_spring_chunk.cpp: // check that idchunk is consistent with ccom->idchunk -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_chunk.cpp: // check if first time cchunk will be queried via ccom -fix_spring_chunk.cpp: // if so, lock idchunk for as long as this fix is in place -fix_spring_chunk.cpp: // will be unlocked in destructor -fix_spring_chunk.cpp: // necessary b/c this fix stores original COM -fix_spring_chunk.cpp: // calculate current centers of mass for each chunk -fix_spring_chunk.cpp: // extract pointers from idchunk and idcom -fix_spring_chunk.cpp: // check if first time cchunk was queried via ccom -fix_spring_chunk.cpp: // if so, allocate com0,fcom and store initial COM -fix_spring_chunk.cpp: memory->create(com0,nchunk,3,"spring/chunk:com0"); -fix_spring_chunk.cpp: memory->create(fcom,nchunk,3,"spring/chunk:fcom"); -fix_spring_chunk.cpp: // calculate fcom = force on each COM, divided by masstotal -fix_spring_chunk.cpp: fcom[m][0] = k_spring*dx/r / masstotal[m]; -fix_spring_chunk.cpp: fcom[m][1] = k_spring*dy/r / masstotal[m]; -fix_spring_chunk.cpp: fcom[m][2] = k_spring*dz/r / masstotal[m]; -fix_spring_chunk.cpp: // apply restoring force to atoms in each chunk -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_chunk.cpp:/* ---------------------------------------------------------------------- -fix_spring_chunk.cpp:------------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- -fix_spring.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_spring.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_spring.cpp:------------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- -fix_spring.cpp:------------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp: // recheck that group 2 has not been deleted -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp: // fx,fy,fz = components of k * (r-r0) / masstotal -fix_spring.cpp: fx = k_spring*dx*dr/r; -fix_spring.cpp: fy = k_spring*dy*dr/r; -fix_spring.cpp: fz = k_spring*dz*dr/r; -fix_spring.cpp: fx /= masstotal; -fix_spring.cpp: fy /= masstotal; -fix_spring.cpp: fz /= masstotal; -fix_spring.cpp: // apply restoring force to atoms in group -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp: // fx,fy,fz = components of k * (r-r0) / masstotal -fix_spring.cpp: // fx2,fy2,fz2 = components of k * (r-r0) / masstotal2 -fix_spring.cpp: fx = k_spring*dx*dr/r; -fix_spring.cpp: fy = k_spring*dy*dr/r; -fix_spring.cpp: fz = k_spring*dz*dr/r; -fix_spring.cpp: fx2 = fx/masstotal2; -fix_spring.cpp: fy2 = fy/masstotal2; -fix_spring.cpp: fz2 = fz/masstotal2; -fix_spring.cpp: fx /= masstotal; -fix_spring.cpp: fy /= masstotal; -fix_spring.cpp: fz /= masstotal; -fix_spring.cpp: // apply restoring force to atoms in group -fix_spring.cpp: // f = -k*(r-r0)*mass/masstotal -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- -fix_spring.cpp:------------------------------------------------------------------------- */ -fix_spring.cpp:/* ---------------------------------------------------------------------- -fix_spring.cpp:------------------------------------------------------------------------- */ -fix_spring_rg.cpp:/* ---------------------------------------------------------------------- -fix_spring_rg.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_spring_rg.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_spring_rg.cpp:------------------------------------------------------------------------- */ -fix_spring_rg.cpp:/* ---------------------------------------------------------------------- -fix_spring_rg.cpp:------------------------------------------------------------------------- */ -fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_rg.cpp: if (narg != 5) error->all(FLERR,"Illegal fix spring/rg command"); -fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_rg.cpp: // if rg0 was specified as NULL, compute current Rg -fix_spring_rg.cpp: // only occurs on 1st run -fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_rg.cpp: // compute current Rg and center-of-mass -fix_spring_rg.cpp: // apply restoring force to atoms in group -fix_spring_rg.cpp: // f = -k*(r-r0)*mass/masstotal -fix_spring_rg.cpp: term1 = 2.0 * k * (1.0 - rg0/rg); -fix_spring_rg.cpp: if (rmass) massfrac = rmass[i]/masstotal; -fix_spring_rg.cpp: else massfrac = mass[type[i]]/masstotal; -fix_spring_rg.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_spring_self.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_self.cpp: error->all(FLERR,"Illegal fix spring/self command"); -fix_spring_self.cpp: if (k <= 0.0) error->all(FLERR,"Illegal fix spring/self command"); -fix_spring_self.cpp: } else error->all(FLERR,"Illegal fix spring/self command"); -fix_spring_self.cpp: // perform initial allocation of atom-based array -fix_spring_self.cpp: // register with Atom class -fix_spring_self.cpp: // xoriginal = initial unwrapped positions of atoms -fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_self.cpp: // unregister callbacks to this fix from Atom class -fix_spring_self.cpp: // delete locally stored array -fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp: memory->grow(xoriginal,nmax,3,"fix_spring/self:xoriginal"); -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp: // skip to Nth set of extra values -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_spring_self.cpp:/* ---------------------------------------------------------------------- -fix_spring_self.cpp:------------------------------------------------------------------------- */ -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_store.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp:/* ---------------------------------------------------------------------- */ -fix_store.cpp: // 4th arg determines GLOBAL vs PERATOM values -fix_store.cpp: // syntax: id group style global nrow ncol -fix_store.cpp: // Nrow by Ncol array of global values -fix_store.cpp: // Ncol = 1 is vector, Ncol > 1 is array -fix_store.cpp: // syntax: id group style peratom 0/1 nvalues -fix_store.cpp: // 0/1 flag = not-store or store peratom values in restart file -fix_store.cpp: // nvalues = # of peratom values, N = 1 is vector, N > 1 is array -fix_store.cpp: // GLOBAL values are always written to restart file -fix_store.cpp: // PERATOM restart_peratom is set by caller -fix_store.cpp: // allocate vector or array and restart buffer rbuf -fix_store.cpp: // for PERATOM, register with Atom class -fix_store.cpp: if (vecflag) memory->create(vstore,nrow,"fix/store:vstore"); -fix_store.cpp: else memory->create(astore,nrow,ncol,"fix/store:astore"); -fix_store.cpp: memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf"); -fix_store.cpp: // zero the storage -fix_store.cpp: // PERATOM may be comm->exchanged before filled by caller -fix_store.cpp:/* ---------------------------------------------------------------------- */ -fix_store.cpp: // unregister callbacks to this fix from Atom class -fix_store.cpp:/* ---------------------------------------------------------------------- */ -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp: reset size of global vector/array -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp: if (vecflag) memory->create(vstore,nrow,"fix/store:vstore"); -fix_store.cpp: else memory->create(astore,nrow,ncol,"fix/store:astore"); -fix_store.cpp: memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf"); -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp: // fill rbuf with size and vec/array values -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp: // first 2 values in buf are vec/array sizes -fix_store.cpp: // if size of vec/array has changed, -fix_store.cpp: // means the restart file is setting size of vec or array and doing init -fix_store.cpp: // because caller did not know size at time this fix was instantiated -fix_store.cpp: // reallocate vstore or astore accordingly -fix_store.cpp: if (vecflag) memory->create(vstore,nrow,"fix/store:vstore"); -fix_store.cpp: else memory->create(astore,nrow,ncol,"fix/store:astore"); -fix_store.cpp: memory->create(rbuf,nrow*ncol+2,"fix/store:rbuf"); -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp: // skip to Nth set of extra values -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store.cpp:/* ---------------------------------------------------------------------- -fix_store.cpp:------------------------------------------------------------------------- */ -fix_store_force.cpp:/* ---------------------------------------------------------------------- -fix_store_force.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_store_force.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_store_force.cpp:------------------------------------------------------------------------- */ -fix_store_force.cpp:/* ---------------------------------------------------------------------- */ -fix_store_force.cpp: if (narg < 3) error->all(FLERR,"Illegal fix store/coord command"); -fix_store_force.cpp: memory->create(foriginal,nmax,3,"store/force:foriginal"); -fix_store_force.cpp: // zero the array since dump may access it on timestep 0 -fix_store_force.cpp: // zero the array since a variable may access it before first run -fix_store_force.cpp:/* ---------------------------------------------------------------------- */ -fix_store_force.cpp:/* ---------------------------------------------------------------------- */ -fix_store_force.cpp:/* ---------------------------------------------------------------------- */ -fix_store_force.cpp:/* ---------------------------------------------------------------------- */ -fix_store_force.cpp:/* ---------------------------------------------------------------------- */ -fix_store_force.cpp:/* ---------------------------------------------------------------------- */ -fix_store_force.cpp: memory->create(foriginal,nmax,3,"store/force:foriginal"); -fix_store_force.cpp:/* ---------------------------------------------------------------------- */ -fix_store_force.cpp:/* ---------------------------------------------------------------------- */ -fix_store_force.cpp:/* ---------------------------------------------------------------------- -fix_store_force.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_store_state.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: if (narg < 5) error->all(FLERR,"Illegal fix store/state command"); -fix_store_state.cpp: if (nevery < 0) error->all(FLERR,"Illegal fix store/state command"); -fix_store_state.cpp: // parse values until one isn't recognized -fix_store_state.cpp: // customize a new keyword by adding to if statement -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: "Fix store/state for atom property that isn't allocated"); -fix_store_state.cpp: error->all(FLERR,"Illegal fix store/state command"); -fix_store_state.cpp: // optional args -fix_store_state.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix store/state command"); -fix_store_state.cpp: else error->all(FLERR,"Illegal fix store/state command"); -fix_store_state.cpp: } else error->all(FLERR,"Illegal fix store/state command"); -fix_store_state.cpp: // error check -fix_store_state.cpp: error->all(FLERR,"Compute ID for fix store/state does not exist"); -fix_store_state.cpp: error->all(FLERR,"Fix store/state compute " -fix_store_state.cpp: error->all(FLERR,"Fix store/state compute does not " -fix_store_state.cpp: "Fix store/state compute does not " -fix_store_state.cpp: "Fix store/state compute array is accessed out-of-range"); -fix_store_state.cpp: "Custom integer vector for fix store/state does not exist"); -fix_store_state.cpp: "Custom floating point vector for fix store/state does not exist"); -fix_store_state.cpp: "Fix ID for fix store/state does not exist"); -fix_store_state.cpp: "Fix store/state fix does not calculate per-atom values"); -fix_store_state.cpp: "Fix store/state fix does not calculate a per-atom vector"); -fix_store_state.cpp: "Fix store/state fix does not calculate a per-atom array"); -fix_store_state.cpp: "Fix store/state fix array is accessed out-of-range"); -fix_store_state.cpp: "Fix for fix store/state not computed at compatible time"); -fix_store_state.cpp: error->all(FLERR,"Variable name for fix store/state does not exist"); -fix_store_state.cpp: error->all(FLERR,"Fix store/state variable is not atom-style variable"); -fix_store_state.cpp: // this fix produces either a per-atom vector or array -fix_store_state.cpp: // perform initial allocation of atom-based array -fix_store_state.cpp: // register with Atom class -fix_store_state.cpp: // zero the array since dump may access it on timestep 0 -fix_store_state.cpp: // zero the array since a variable may access it before first run -fix_store_state.cpp: // store current values for keywords but not for compute, fix, variable -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: // unregister callbacks to this fix from Atom class -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: // set indices and check validity of all computes,fixes,variables -fix_store_state.cpp: // no error check if end_of_step() will not be called -fix_store_state.cpp: error->all(FLERR,"Compute ID for fix store/state does not exist"); -fix_store_state.cpp: "Custom integer vector for fix store/state does not exist"); -fix_store_state.cpp: "Custom floating point vector for fix store/state does not exist"); -fix_store_state.cpp: error->all(FLERR,"Fix ID for fix store/state does not exist"); -fix_store_state.cpp: error->all(FLERR,"Variable name for fix store/state does not exist"); -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: // if first invocation, store current values for compute, fix, variable -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: // compute com if comflag set -fix_store_state.cpp: // if any compute/fix/variable and nevery, wrap with clear/add -fix_store_state.cpp: // fill vector or array with per-atom values -fix_store_state.cpp: // invoke compute if not previously invoked -fix_store_state.cpp: // access fix fields, guaranteed to be ready -fix_store_state.cpp: // access custom atom property fields -fix_store_state.cpp: // evaluate atom-style variable -fix_store_state.cpp: // if any compute/fix/variable and nevery, wrap with clear/add -fix_store_state.cpp: const bigint nextstep = (update->ntimestep/nevery)*nevery + nevery; -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp: memory->grow(values,nmax,nvalues,"store/state:values"); -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp: // skip to Nth set of extra values -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- -fix_store_state.cpp: one method for every keyword fix store/state can archive -fix_store_state.cpp:------------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: double invxprd = 1.0/domain->xprd; -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: double invyprd = 1.0/domain->yprd; -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: double invzprd = 1.0/domain->zprd; -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: double invxprd = 1.0/domain->xprd; -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: double invyprd = 1.0/domain->yprd; -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp: double invzprd = 1.0/domain->zprd; -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_store_state.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- -fix_temp_berendsen.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_temp_berendsen.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_temp_berendsen.cpp:------------------------------------------------------------------------- */ -fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_berendsen.cpp: if (narg != 6) error->all(FLERR,"Illegal fix temp/berendsen command"); -fix_temp_berendsen.cpp: // Berendsen thermostat should be applied every step -fix_temp_berendsen.cpp: // error checks -fix_temp_berendsen.cpp: error->all(FLERR,"Fix temp/berendsen period must be > 0.0"); -fix_temp_berendsen.cpp: // create a new compute temp style -fix_temp_berendsen.cpp: // id = fix-ID + temp, compute group = fix group -fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_berendsen.cpp: // delete temperature if fix created it -fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_berendsen.cpp: // check variable -fix_temp_berendsen.cpp: error->all(FLERR,"Variable name for fix temp/berendsen does not exist"); -fix_temp_berendsen.cpp: else error->all(FLERR,"Variable for fix temp/berendsen is invalid style"); -fix_temp_berendsen.cpp: error->all(FLERR,"Temperature ID for fix temp/berendsen does not exist"); -fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_berendsen.cpp: // there is nothing to do, if there are no degrees of freedom -fix_temp_berendsen.cpp: "Computed temperature for fix temp/berendsen cannot be 0.0"); -fix_temp_berendsen.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_temp_berendsen.cpp: // set current t_target -fix_temp_berendsen.cpp: // if variable temp, evaluate variable, wrap with clear/add -fix_temp_berendsen.cpp: "Fix temp/berendsen variable returned negative temperature"); -fix_temp_berendsen.cpp: // rescale velocities by lamda -fix_temp_berendsen.cpp: // for BIAS: -fix_temp_berendsen.cpp: // temperature is current, so do not need to re-compute -fix_temp_berendsen.cpp: // OK to not test returned v = 0, since lamda is multiplied by v -fix_temp_berendsen.cpp: double lamda = sqrt(1.0 + update->dt/t_period*(t_target/t_current - 1.0)); -fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_berendsen.cpp:/* ---------------------------------------------------------------------- -fix_temp_berendsen.cpp:------------------------------------------------------------------------- */ -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- -fix_temp_csld.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_temp_csld.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_temp_csld.cpp:------------------------------------------------------------------------- */ -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- -fix_temp_csld.cpp:------------------------------------------------------------------------- */ -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csld.cpp: if (narg != 7) error->all(FLERR,"Illegal fix temp/csld command"); -fix_temp_csld.cpp: // CSLD thermostat should be applied every step -fix_temp_csld.cpp: // error checks -fix_temp_csld.cpp: if (t_period <= 0.0) error->all(FLERR,"Illegal fix temp/csld command"); -fix_temp_csld.cpp: if (seed <= 0) error->all(FLERR,"Illegal fix temp/csld command"); -fix_temp_csld.cpp: // create a new compute temp style -fix_temp_csld.cpp: // id = fix-ID + temp, compute group = fix group -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csld.cpp: // delete temperature if fix created it -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csld.cpp: // we cannot handle constraints via rattle or shake correctly. -fix_temp_csld.cpp: error->all(FLERR,"Fix temp/csld is not compatible with fix rattle or fix shake"); -fix_temp_csld.cpp: // check variable -fix_temp_csld.cpp: error->all(FLERR,"Variable name for fix temp/csld does not exist"); -fix_temp_csld.cpp: else error->all(FLERR,"Variable for fix temp/csld is invalid style"); -fix_temp_csld.cpp: error->all(FLERR,"Temperature ID for fix temp/csld does not exist"); -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csld.cpp: // set current t_target -fix_temp_csld.cpp: // if variable temp, evaluate variable, wrap with clear/add -fix_temp_csld.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_temp_csld.cpp: "Fix temp/csld variable returned negative temperature"); -fix_temp_csld.cpp: // there is nothing to do, if there are no degrees of freedom -fix_temp_csld.cpp: // adjust holding space, if needed and copy existing velocities -fix_temp_csld.cpp: // The CSLD thermostat is a linear combination of old and new velocities, -fix_temp_csld.cpp: // where the new ones are randomly chosen from a gaussian distribution. -fix_temp_csld.cpp: // see Bussi and Parrinello, Phys. Rev. E (2007). -fix_temp_csld.cpp: const double factor = 1.0/sqrt(m); -fix_temp_csld.cpp: // mixing factors -fix_temp_csld.cpp: const double c1 = exp(-update->dt/t_period); -fix_temp_csld.cpp: const double c2 = sqrt((1.0-c1*c1)*t_target/temperature->compute_scalar()); -fix_temp_csld.cpp: // tally the kinetic energy transferred between heat bath and system -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csld.cpp:/* ---------------------------------------------------------------------- -fix_temp_csld.cpp:------------------------------------------------------------------------- */ -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- -fix_temp_csvr.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_temp_csvr.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_temp_csvr.cpp:------------------------------------------------------------------------- */ -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- -fix_temp_csvr.cpp:------------------------------------------------------------------------- */ -fix_temp_csvr.cpp: // make certain, that -log() doesn't overflow. -fix_temp_csvr.cpp: y=v2/v1; -fix_temp_csvr.cpp: if (am*log(x/am)-s*y < -700 || v1<0.00001) { -fix_temp_csvr.cpp: e=(1.0+y*y)*exp(am*log(x/am)-s*y); -fix_temp_csvr.cpp:/* ------------------------------------------------------------------- -fix_temp_csvr.cpp:---------------------------------------------------------------------- */ -fix_temp_csvr.cpp: return 2.0 * gamdev(nn / 2); -fix_temp_csvr.cpp: return 2.0 * gamdev((nn-1) / 2) + rr*rr; -fix_temp_csvr.cpp:/* ------------------------------------------------------------------- -fix_temp_csvr.cpp:---------------------------------------------------------------------- */ -fix_temp_csvr.cpp: const double c1 = exp(-update->dt/t_period); -fix_temp_csvr.cpp: const double c2 = (1.0-c1)*ekin_new/ekin_old/tdof; -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csvr.cpp: if (narg != 7) error->all(FLERR,"Illegal fix temp/csvr command"); -fix_temp_csvr.cpp: // CSVR thermostat should be applied every step -fix_temp_csvr.cpp: // error checks -fix_temp_csvr.cpp: if (t_period <= 0.0) error->all(FLERR,"Illegal fix temp/csvr command"); -fix_temp_csvr.cpp: if (seed <= 0) error->all(FLERR,"Illegal fix temp/csvr command"); -fix_temp_csvr.cpp: // create a new compute temp style -fix_temp_csvr.cpp: // id = fix-ID + temp, compute group = fix group -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csvr.cpp: // delete temperature if fix created it -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csvr.cpp: // check variable -fix_temp_csvr.cpp: error->all(FLERR,"Variable name for fix temp/csvr does not exist"); -fix_temp_csvr.cpp: else error->all(FLERR,"Variable for fix temp/csvr is invalid style"); -fix_temp_csvr.cpp: error->all(FLERR,"Temperature ID for fix temp/csvr does not exist"); -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csvr.cpp: // set current t_target -fix_temp_csvr.cpp: // if variable temp, evaluate variable, wrap with clear/add -fix_temp_csvr.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_temp_csvr.cpp: "Fix temp/csvr variable returned negative temperature"); -fix_temp_csvr.cpp: // there is nothing to do, if there are no degrees of freedom -fix_temp_csvr.cpp: // compute velocity scaling factor on root node and broadcast -fix_temp_csvr.cpp: // tally the kinetic energy transferred between heat bath and system -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_csvr.cpp:/* ---------------------------------------------------------------------- -fix_temp_csvr.cpp:------------------------------------------------------------------------- */ -fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- -fix_temp_rescale.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_temp_rescale.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_temp_rescale.cpp:------------------------------------------------------------------------- */ -fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_rescale.cpp: if (narg < 8) error->all(FLERR,"Illegal fix temp/rescale command"); -fix_temp_rescale.cpp: if (nevery <= 0) error->all(FLERR,"Illegal fix temp/rescale command"); -fix_temp_rescale.cpp: // create a new compute temp -fix_temp_rescale.cpp: // id = fix-ID + temp, compute group = fix group -fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_rescale.cpp: // delete temperature if fix created it -fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_rescale.cpp: // check variable -fix_temp_rescale.cpp: error->all(FLERR,"Variable name for fix temp/rescale does not exist"); -fix_temp_rescale.cpp: else error->all(FLERR,"Variable for fix temp/rescale is invalid style"); -fix_temp_rescale.cpp: error->all(FLERR,"Temperature ID for fix temp/rescale does not exist"); -fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_rescale.cpp: // there is nothing to do, if there are no degrees of freedom -fix_temp_rescale.cpp: // protect against division by zero -fix_temp_rescale.cpp: error->all(FLERR,"Computed temperature for fix temp/rescale cannot be 0.0"); -fix_temp_rescale.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_temp_rescale.cpp: // set current t_target -fix_temp_rescale.cpp: // if variable temp, evaluate variable, wrap with clear/add -fix_temp_rescale.cpp: "Fix temp/rescale variable returned negative temperature"); -fix_temp_rescale.cpp: // rescale velocity of appropriate atoms if outside window -fix_temp_rescale.cpp: // for BIAS: -fix_temp_rescale.cpp: // temperature is current, so do not need to re-compute -fix_temp_rescale.cpp: // OK to not test returned v = 0, since factor is multiplied by v -fix_temp_rescale.cpp: double factor = sqrt(t_target/t_current); -fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- */ -fix_temp_rescale.cpp:/* ---------------------------------------------------------------------- -fix_temp_rescale.cpp:------------------------------------------------------------------------- */ -fix_tmd.cpp:/* ---------------------------------------------------------------------- -fix_tmd.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_tmd.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_tmd.cpp:------------------------------------------------------------------------- */ -fix_tmd.cpp:/* ---------------------------------------------------------------------- -fix_tmd.cpp:------------------------------------------------------------------------- */ -fix_tmd.cpp:/* ---------------------------------------------------------------------- */ -fix_tmd.cpp: // perform initial allocation of atom-based arrays -fix_tmd.cpp: // register with Atom class -fix_tmd.cpp: // make sure an atom map exists before reading in target coordinates -fix_tmd.cpp: // read from arg[4] and store coordinates of final target in xf -fix_tmd.cpp: // open arg[6] statistics file and write header -fix_tmd.cpp: // rho_start = initial rho -fix_tmd.cpp: // xold = initial x or 0.0 if not in group -fix_tmd.cpp: rho_start = sqrt(rho_start_total/masstotal); -fix_tmd.cpp:/* ---------------------------------------------------------------------- */ -fix_tmd.cpp: // unregister callbacks to this fix from Atom class -fix_tmd.cpp: // delete locally stored arrays -fix_tmd.cpp:/* ---------------------------------------------------------------------- */ -fix_tmd.cpp:/* ---------------------------------------------------------------------- */ -fix_tmd.cpp: // check that no integrator fix comes after a TMD fix -fix_tmd.cpp: // timesteps -fix_tmd.cpp:/* ---------------------------------------------------------------------- */ -fix_tmd.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -fix_tmd.cpp: // compute the Lagrange multiplier -fix_tmd.cpp: a = abetotal[0]/masstotal; -fix_tmd.cpp: b = 2.0*abetotal[1]/masstotal; -fix_tmd.cpp: e = abetotal[2]/masstotal; -fix_tmd.cpp: if (b >= 0) gamma_max = (-b - sqrt(d))/(2*a); -fix_tmd.cpp: else gamma_max = (-b + sqrt(d))/(2*a); -fix_tmd.cpp: gamma_back = c/(a*gamma_max); -fix_tmd.cpp: if (b >= 0) gamma_max = (-b - sqrt(d))/(2*a); -fix_tmd.cpp: else gamma_max = (-b + sqrt(d))/(2*a); -fix_tmd.cpp: gamma_forward = c/(a*gamma_max); -fix_tmd.cpp: // stat write of mean constraint force based on previous time step constraint -fix_tmd.cpp: (-frtotal - kttotal/dtv/dtf)*(rho_target - rho_old)/rho_old; -fix_tmd.cpp: lambda = gamma_back*rho_old*masstotal/dtv/dtf; -fix_tmd.cpp: // apply the constraint and save constrained positions for next step -fix_tmd.cpp: dtfm = dtf / mass[type[i]]; -fix_tmd.cpp: v[i][0] += gamma_forward*dxold/dtv; -fix_tmd.cpp: f[i][0] += gamma_forward*dxold/dtv/dtfm; -fix_tmd.cpp: v[i][1] += gamma_forward*dyold/dtv; -fix_tmd.cpp: f[i][1] += gamma_forward*dyold/dtv/dtfm; -fix_tmd.cpp: v[i][2] += gamma_forward*dzold/dtv; -fix_tmd.cpp: f[i][2] += gamma_forward*dzold/dtv/dtfm; -fix_tmd.cpp:/* ---------------------------------------------------------------------- */ -fix_tmd.cpp: if (flag) return; // only used by NPT,NPH -fix_tmd.cpp:/* ---------------------------------------------------------------------- -fix_tmd.cpp:------------------------------------------------------------------------- */ -fix_tmd.cpp:/* ---------------------------------------------------------------------- -fix_tmd.cpp:------------------------------------------------------------------------- */ -fix_tmd.cpp:/* ---------------------------------------------------------------------- -fix_tmd.cpp:------------------------------------------------------------------------- */ -fix_tmd.cpp:/* ---------------------------------------------------------------------- -fix_tmd.cpp:------------------------------------------------------------------------- */ -fix_tmd.cpp:/* ---------------------------------------------------------------------- -fix_tmd.cpp:------------------------------------------------------------------------- */ -fix_tmd.cpp:/* ---------------------------------------------------------------------- -fix_tmd.cpp:------------------------------------------------------------------------- */ -fix_tmd.cpp: MPI_Bcast(&eof,sizeof(char *)/sizeof(char),MPI_CHAR,0,world); -fix_tmd.cpp: // clean up -fix_tmd.cpp: // check that all atoms in group were listed in target file -fix_tmd.cpp: // set xf = 0.0 for atoms not in group -fix_tmd.cpp:/* ---------------------------------------------------------------------- -fix_tmd.cpp:------------------------------------------------------------------------- */ -fix_tmd.cpp:/* ---------------------------------------------------------------------- */ -fix_vector.cpp:/* ---------------------------------------------------------------------- -fix_vector.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_vector.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_vector.cpp:------------------------------------------------------------------------- */ -fix_vector.cpp:/* ---------------------------------------------------------------------- */ -fix_vector.cpp: // setup and error check -fix_vector.cpp: // for fix inputs, check that fix frequency is acceptable -fix_vector.cpp: // this fix produces either a global vector or array -fix_vector.cpp: // intensive/extensive flags set by compute,fix,variable that produces value -fix_vector.cpp: "intensive/extensive from these inputs"); -fix_vector.cpp: // ncount = current size of vector or array -fix_vector.cpp: // nextstep = next step on which end_of_step does something -fix_vector.cpp: // add nextstep to all computes that store invocation times -fix_vector.cpp: // since don't know a priori which are invoked by this fix -fix_vector.cpp: // once in end_of_step() can set timestep for ones actually invoked -fix_vector.cpp: nextstep = (update->ntimestep/nevery)*nevery; -fix_vector.cpp: // initialstep = first step the vector/array will store values for -fix_vector.cpp:/* ---------------------------------------------------------------------- */ -fix_vector.cpp:/* ---------------------------------------------------------------------- */ -fix_vector.cpp:/* ---------------------------------------------------------------------- */ -fix_vector.cpp: // set current indices for all computes,fixes,variables -fix_vector.cpp: // reallocate vector or array for accumulated size at end of run -fix_vector.cpp: // use endstep to allow for subsequent runs with "pre no" -fix_vector.cpp: // nsize = # of entries from initialstep to finalstep -fix_vector.cpp: bigint finalstep = update->endstep/nevery * nevery; -fix_vector.cpp: ncountmax = (finalstep-initialstep)/nevery + 1; -fix_vector.cpp:/* ---------------------------------------------------------------------- -fix_vector.cpp:------------------------------------------------------------------------- */ -fix_vector.cpp:/* ---------------------------------------------------------------------- */ -fix_vector.cpp: // skip if not step which requires doing something -fix_vector.cpp: // accumulate results of computes,fixes,variables to local copy -fix_vector.cpp: // compute/fix/variable may invoke computes so wrap with clear/add -fix_vector.cpp: // invoke compute if not previously invoked -fix_vector.cpp: // access fix fields, guaranteed to be ready -fix_vector.cpp: // evaluate equal-style or vector-style variable -fix_vector.cpp: // trigger computes on next needed step -fix_vector.cpp: // update size of vector or array -fix_vector.cpp:/* ---------------------------------------------------------------------- -fix_vector.cpp:------------------------------------------------------------------------- */ -fix_vector.cpp:/* ---------------------------------------------------------------------- -fix_vector.cpp:------------------------------------------------------------------------- */ -fix_viscous.cpp:/* ---------------------------------------------------------------------- -fix_viscous.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_viscous.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_viscous.cpp:------------------------------------------------------------------------- */ -fix_viscous.cpp:/* ---------------------------------------------------------------------- */ -fix_viscous.cpp: // optional args -fix_viscous.cpp:/* ---------------------------------------------------------------------- */ -fix_viscous.cpp:/* ---------------------------------------------------------------------- */ -fix_viscous.cpp:/* ---------------------------------------------------------------------- */ -fix_viscous.cpp:/* ---------------------------------------------------------------------- */ -fix_viscous.cpp:/* ---------------------------------------------------------------------- */ -fix_viscous.cpp:/* ---------------------------------------------------------------------- */ -fix_viscous.cpp: // apply drag force to atoms in group -fix_viscous.cpp: // direction is opposed to velocity vector -fix_viscous.cpp: // magnitude depends on atom type -fix_viscous.cpp:/* ---------------------------------------------------------------------- */ -fix_viscous.cpp:/* ---------------------------------------------------------------------- */ -fix_wall.cpp:/* ---------------------------------------------------------------------- -fix_wall.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_wall.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_wall.cpp:------------------------------------------------------------------------- */ -fix_wall.cpp:/* ---------------------------------------------------------------------- */ -fix_wall.cpp: // parse args -fix_wall.cpp: int dim = wallwhich[nwall] / 2; -fix_wall.cpp: // error checks -fix_wall.cpp: error->all(FLERR,"Cannot use fix wall zlo/zhi for a 2d simulation"); -fix_wall.cpp: // scale factors for wall position for CONSTANT and VARIABLE walls -fix_wall.cpp: // set xflag if any wall positions are variable -fix_wall.cpp: // set varflag if any wall positions or parameters are variable -fix_wall.cpp: // set wstyle to VARIABLE if either epsilon or sigma is a variable -fix_wall.cpp:/* ---------------------------------------------------------------------- */ -fix_wall.cpp:/* ---------------------------------------------------------------------- */ -fix_wall.cpp: // FLD implicit needs to invoke wall forces before pair style -fix_wall.cpp:/* ---------------------------------------------------------------------- */ -fix_wall.cpp: // setup coefficients -fix_wall.cpp:/* ---------------------------------------------------------------------- */ -fix_wall.cpp:/* ---------------------------------------------------------------------- */ -fix_wall.cpp:/* ---------------------------------------------------------------------- -fix_wall.cpp:------------------------------------------------------------------------- */ -fix_wall.cpp:/* ---------------------------------------------------------------------- */ -fix_wall.cpp: // coord = current position of wall -fix_wall.cpp: // evaluate variables if necessary, wrap with clear/add -fix_wall.cpp: // for epsilon/sigma variables need to re-invoke precompute() -fix_wall.cpp:/* ---------------------------------------------------------------------- */ -fix_wall.cpp:/* ---------------------------------------------------------------------- */ -fix_wall.cpp:/* ---------------------------------------------------------------------- -fix_wall.cpp:------------------------------------------------------------------------- */ -fix_wall.cpp: // only sum across procs one time -fix_wall.cpp:/* ---------------------------------------------------------------------- -fix_wall.cpp:------------------------------------------------------------------------- */ -fix_wall.cpp: // only sum across procs one time -fix_wall_harmonic.cpp:/* ---------------------------------------------------------------------- -fix_wall_harmonic.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_wall_harmonic.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_wall_harmonic.cpp:------------------------------------------------------------------------- */ -fix_wall_harmonic.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_harmonic.cpp:/* ---------------------------------------------------------------------- -fix_wall_harmonic.cpp:------------------------------------------------------------------------- */ -fix_wall_harmonic.cpp: int dim = which / 2; -fix_wall_lj1043.cpp:/* ---------------------------------------------------------------------- -fix_wall_lj1043.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_wall_lj1043.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_wall_lj1043.cpp:------------------------------------------------------------------------- */ -fix_wall_lj1043.cpp:/* ---------------------------------------------------------------------- -fix_wall_lj1043.cpp:------------------------------------------------------------------------- */ -fix_wall_lj1043.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_lj1043.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_lj1043.cpp: coeff1[m] = MY_2PI * 2.0/5.0 * epsilon[m] * pow(sigma[m],10.0); -fix_wall_lj1043.cpp: coeff3[m] = MY_2PI * pow(2.0,1/2.0) / 3 * epsilon[m] * pow(sigma[m],3.0); -fix_wall_lj1043.cpp: coeff4[m] = 0.61 / pow(2.0,1/2.0) * sigma[m]; -fix_wall_lj1043.cpp: double rinv = 1.0/cutoff[m]; -fix_wall_lj1043.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_lj1043.cpp: int dim = which / 2; -fix_wall_lj1043.cpp: rinv = 1.0/delta; -fix_wall_lj126.cpp:/* ---------------------------------------------------------------------- -fix_wall_lj126.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_wall_lj126.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_wall_lj126.cpp:------------------------------------------------------------------------- */ -fix_wall_lj126.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_lj126.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_lj126.cpp: double r2inv = 1.0/(cutoff[m]*cutoff[m]); -fix_wall_lj126.cpp:/* ---------------------------------------------------------------------- -fix_wall_lj126.cpp:------------------------------------------------------------------------- */ -fix_wall_lj126.cpp: int dim = which / 2; -fix_wall_lj126.cpp: rinv = 1.0/delta; -fix_wall_lj93.cpp:/* ---------------------------------------------------------------------- -fix_wall_lj93.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_wall_lj93.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_wall_lj93.cpp:------------------------------------------------------------------------- */ -fix_wall_lj93.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_lj93.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_lj93.cpp: coeff1[m] = 6.0/5.0 * epsilon[m] * pow(sigma[m],9.0); -fix_wall_lj93.cpp: coeff3[m] = 2.0/15.0 * epsilon[m] * pow(sigma[m],9.0); -fix_wall_lj93.cpp: double rinv = 1.0/cutoff[m]; -fix_wall_lj93.cpp:/* ---------------------------------------------------------------------- -fix_wall_lj93.cpp:------------------------------------------------------------------------- */ -fix_wall_lj93.cpp: int dim = which / 2; -fix_wall_lj93.cpp: rinv = 1.0/delta; -fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- -fix_wall_reflect.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_wall_reflect.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_wall_reflect.cpp:------------------------------------------------------------------------- */ -fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_reflect.cpp: if (narg < 4) error->all(FLERR,"Illegal fix wall/reflect command"); -fix_wall_reflect.cpp: // parse args -fix_wall_reflect.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal fix wall/reflect command"); -fix_wall_reflect.cpp: error->all(FLERR,"Wall defined twice in fix wall/reflect command"); -fix_wall_reflect.cpp: int dim = wallwhich[nwall] / 2; -fix_wall_reflect.cpp: if (iarg+2 > narg) error->all(FLERR,"Illegal wall/reflect command"); -fix_wall_reflect.cpp: else error->all(FLERR,"Illegal fix wall/reflect command"); -fix_wall_reflect.cpp: } else error->all(FLERR,"Illegal fix wall/reflect command"); -fix_wall_reflect.cpp: // error check -fix_wall_reflect.cpp: error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension"); -fix_wall_reflect.cpp: error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension"); -fix_wall_reflect.cpp: error->all(FLERR,"Cannot use fix wall/reflect in periodic dimension"); -fix_wall_reflect.cpp: "Cannot use fix wall/reflect zlo/zhi for a 2d simulation"); -fix_wall_reflect.cpp: // scale factors for CONSTANT and VARIABLE walls -fix_wall_reflect.cpp: // set varflag if any wall positions are variable -fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_reflect.cpp: error->all(FLERR,"Variable name for fix wall/reflect does not exist"); -fix_wall_reflect.cpp: error->all(FLERR,"Variable for fix wall/reflect is invalid style"); -fix_wall_reflect.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_reflect.cpp: // coord = current position of wall -fix_wall_reflect.cpp: // evaluate variable if necessary, wrap with clear/add -fix_wall_reflect.cpp: dim = wallwhich[m] / 2; -fix_wall_region.cpp:/* ---------------------------------------------------------------------- -fix_wall_region.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -fix_wall_region.cpp: http://lammps.sandia.gov, Sandia National Laboratories -fix_wall_region.cpp:------------------------------------------------------------------------- */ -fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_region.cpp: if (narg != 8) error->all(FLERR,"Illegal fix wall/region command"); -fix_wall_region.cpp: // parse args -fix_wall_region.cpp: error->all(FLERR,"Region ID for fix wall/region does not exist"); -fix_wall_region.cpp: else error->all(FLERR,"Illegal fix wall/region command"); -fix_wall_region.cpp: if (cutoff <= 0.0) error->all(FLERR,"Fix wall/region cutoff <= 0.0"); -fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_region.cpp: // set index and check validity of region -fix_wall_region.cpp: error->all(FLERR,"Region ID for fix wall/region does not exist"); -fix_wall_region.cpp: // error checks for style COLLOID -fix_wall_region.cpp: // insure all particles in group are extended particles -fix_wall_region.cpp: error->all(FLERR,"Fix wall/region colloid requires atom style sphere"); -fix_wall_region.cpp: error->all(FLERR,"Fix wall/region colloid requires extended particles"); -fix_wall_region.cpp: // setup coefficients for each style -fix_wall_region.cpp: coeff1 = 6.0/5.0 * epsilon * pow(sigma,9.0); -fix_wall_region.cpp: coeff3 = 2.0/15.0 * epsilon * pow(sigma,9.0); -fix_wall_region.cpp: double rinv = 1.0/cutoff; -fix_wall_region.cpp: double r2inv = 1.0/(cutoff*cutoff); -fix_wall_region.cpp: coeff1 = -4.0/315.0 * epsilon * pow(sigma,6.0); -fix_wall_region.cpp: coeff2 = -2.0/3.0 * epsilon; -fix_wall_region.cpp: coeff3 = epsilon * pow(sigma,6.0)/7560.0; -fix_wall_region.cpp: coeff4 = epsilon/6.0; -fix_wall_region.cpp: double rinv = 1.0/cutoff; -fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_region.cpp: // region->match() insures particle is in region or on surface, else error -fix_wall_region.cpp: // if returned contact dist r = 0, is on surface, also an error -fix_wall_region.cpp: // in COLLOID case, r <= radius is an error -fix_wall_region.cpp: // initilize ewall after region->prematch(), -fix_wall_region.cpp: // so a dynamic region can access last timestep values -fix_wall_region.cpp: } else rinv = 1.0/region->contact[m].r; -fix_wall_region.cpp: "used in fix wall/region"); -fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_region.cpp:/* ---------------------------------------------------------------------- */ -fix_wall_region.cpp:/* ---------------------------------------------------------------------- -fix_wall_region.cpp:------------------------------------------------------------------------- */ -fix_wall_region.cpp: // only sum across procs one time -fix_wall_region.cpp:/* ---------------------------------------------------------------------- -fix_wall_region.cpp:------------------------------------------------------------------------- */ -fix_wall_region.cpp: // only sum across procs one time -fix_wall_region.cpp:/* ---------------------------------------------------------------------- -fix_wall_region.cpp: LJ 9/3 interaction for particle with wall -fix_wall_region.cpp:------------------------------------------------------------------------- */ -fix_wall_region.cpp: double rinv = 1.0/r; -fix_wall_region.cpp:/* ---------------------------------------------------------------------- -fix_wall_region.cpp: LJ 12/6 interaction for particle with wall -fix_wall_region.cpp:------------------------------------------------------------------------- */ -fix_wall_region.cpp: double rinv = 1.0/r; -fix_wall_region.cpp:/* ---------------------------------------------------------------------- -fix_wall_region.cpp:------------------------------------------------------------------------- */ -fix_wall_region.cpp: double rinv = 1.0/delta2; -fix_wall_region.cpp: double rinv2 = 1.0/r2; -fix_wall_region.cpp: double rinv3 = 1.0/r3; -fix_wall_region.cpp:/* ---------------------------------------------------------------------- -fix_wall_region.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -force.cpp: http://lammps.sandia.gov, Sandia National Laboratories -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- */ -force.cpp: // fill pair map with pair styles listed in style_pair.h -force.cpp:/* ---------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- */ -force.cpp: qqrd2e = qqr2e/dielectric; -force.cpp: if (kspace) kspace->init(); // kspace must come before pair -force.cpp: if (pair) pair->init(); // so g_ewald is defined -force.cpp:/* ---------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp: if trysuffix = 1, try first with suffix1/2 appended -force.cpp: return sflag = 0 for no suffix added, 1 or 2 for suffix1/2 added -force.cpp:------------------------------------------------------------------------- */ -force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); -force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp: else if (strstr(pair_style,"hybrid/overlay")) { -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); -force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); -force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); -force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); -force.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp: sprintf(estyle,"%s/%s",arg[0],lmp->suffix); -force.cpp: sprintf(estyle,"%s/%s",arg[0],lmp->suffix2); -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp: if sflag = 1/2, append suffix or suffix2 to style -force.cpp:------------------------------------------------------------------------- */ -force.cpp: if (sflag == 1) sprintf(estyle,"%s/%s",style,lmp->suffix); -force.cpp: else sprintf(estyle,"%s/%s",style,lmp->suffix2); -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp: // defaults, but do not reset special_extra -force.cpp: special_coul[3] = 5.0/6.0; -force.cpp: } else if (strcmp(arg[iarg],"lj/coul") == 0) { -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp: // attempt to open file directly -force.cpp: // if successful, return ptr -force.cpp: // try the environment variable directory -force.cpp: newpath[len1] = '/'; -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp: // skip over the disk drive part of windows pathnames -force.cpp: if ((*path == '\\') || (*path == '/')) pot = path + 1; -force.cpp: if (*path == '/') pot = path + 1; -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -force.cpp:/* ---------------------------------------------------------------------- -force.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -group.cpp: http://lammps.sandia.gov, Sandia National Laboratories -group.cpp:------------------------------------------------------------------------- */ -group.cpp:// allocate space for static class variable -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: // create "all" group -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: // delete the group if not being used elsewhere -group.cpp: // clear mask of each atom assigned to this group -group.cpp: // clear the group -group.cpp: // find group in existing list -group.cpp: // add a new group if igroup = -1 -group.cpp: // style = region -group.cpp: // add to group if atom is in region -group.cpp: // style = type, molecule, id -group.cpp: // add to group if atom matches type/molecule/id or condition -group.cpp: // args = logical condition -group.cpp: // add to group if meets condition -group.cpp: // args = list of values -group.cpp: // add to group if attribute matches value or sequence -group.cpp: // style = variable -group.cpp: // add to group if atom-atyle variable is non-zero -group.cpp: // aflag = evaluation of per-atom variable -group.cpp: // add to group if per-atom variable evaluated to non-zero -group.cpp: // style = include -group.cpp: // style = subtract -group.cpp: // add to group if in 1st group in list -group.cpp: // remove atoms if they are in any of the other groups -group.cpp: // AND with inverse mask removes the atom from group -group.cpp: // style = union -group.cpp: // add to group if in any other group in list -group.cpp: // style = intersect -group.cpp: // add to group if in all groups in list -group.cpp: // style = dynamic -group.cpp: // create a new FixGroup to dynamically determine atoms in group -group.cpp: // if group is already dynamic, delete existing FixGroup -group.cpp: // style = static -group.cpp: // remove dynamic FixGroup if necessary -group.cpp: // not a valid group style -group.cpp: // print stats for changed group -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: // find group in existing list -group.cpp: // add a new group if igroup = -1 -group.cpp: // add atoms to group whose flags are set -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: // hash = unique molecule IDs of atoms already in group -group.cpp: // list = set of unique molecule IDs for atoms to add -group.cpp: // pass list to all other procs via comm->ring() -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: // use count to not change restart format with deleted groups -group.cpp: // remove this on next major release -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: // delete existing group names -group.cpp: // atom masks will be overwritten by reading of restart file -group.cpp: // use count to not change restart format with deleted groups -group.cpp: // remove this on next major release -group.cpp:// ---------------------------------------------------------------------- -group.cpp:// computations on a group of atoms -group.cpp:// ---------------------------------------------------------------------- -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: // compute extent across all procs -group.cpp: // flip sign of MIN to do it in one Allreduce MAX -group.cpp: // set box by extent in shrink-wrapped dims -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: // compute extent across all procs -group.cpp: // flip sign of MIN to do it in one Allreduce MAX -group.cpp: // set box by extent in shrink-wrapped dims -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: cm[0] /= masstotal; -group.cpp: cm[1] /= masstotal; -group.cpp: cm[2] /= masstotal; -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: cm[0] /= masstotal; -group.cpp: cm[1] /= masstotal; -group.cpp: cm[2] /= masstotal; -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: cm[0] /= masstotal; -group.cpp: cm[1] /= masstotal; -group.cpp: cm[2] /= masstotal; -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: cm[0] /= masstotal; -group.cpp: cm[1] /= masstotal; -group.cpp: cm[2] /= masstotal; -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: if (masstotal > 0.0) return sqrt(rg_all/masstotal); -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: if (masstotal > 0.0) return sqrt(rg_all/masstotal); -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp:/* ---------------------------------------------------------------------- -group.cpp:------------------------------------------------------------------------- */ -group.cpp: // determinant = triple product of rows of inertia matrix -group.cpp: // non-singular I matrix -group.cpp: // use L = Iw, inverting I to solve for w -group.cpp: // this should give exact zeroing of angular momentum by velocity command -group.cpp: inverse[i][j] /= determinant; -group.cpp: // handle (nearly) singular I matrix -group.cpp: // typically due to 2-atom group or linear molecule -group.cpp: // use jacobi() and angmom_to_omega() to calculate valid omega -group.cpp: // less exact answer than matrix inversion, due to iterative Jacobi method -group.cpp: // enforce 3 evectors as a right-handed coordinate system -group.cpp: // flip 3rd vector if needed -group.cpp: // if any principal moment < scaled EPSILON, set to 0.0 -group.cpp: // calculate omega using diagonalized inertia matrix -image.cpp:/* ---------------------------------------------------------------------- -image.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -image.cpp: http://lammps.sandia.gov, Sandia National Laboratories -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- */ -image.cpp: // defaults for 3d viz -image.cpp: theta = 60.0 * MY_PI/180.0; -image.cpp: phi = 30.0 * MY_PI/180.0; -image.cpp: // colors -image.cpp: // define nmap colormaps, all with default settings -image.cpp: // static parameters -image.cpp: FOV = MY_PI/6.0; // 30 degrees -image.cpp: keyLightPhi = -MY_PI4; // -45 degrees -image.cpp: keyLightTheta = MY_PI/6.0; // 30 degrees -image.cpp: fillLightPhi = MY_PI/6.0; // 30 degrees -image.cpp: backLightPhi = MY_PI; // 180 degrees -image.cpp: backLightTheta = MY_PI/12.0; // 15 degrees -image.cpp:/* ---------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp: // camDir points at the camera, view direction = -camDir -image.cpp: // normalize up vector -image.cpp: // adjust camDir by epsilon if camDir and up are parallel -image.cpp: // do this by tweaking view direction, not up direction -image.cpp: // try to insure continuous images as changing view passes thru up -image.cpp: // sufficient to handle common cases where theta = 0 or 180 is degenerate? -image.cpp: // camUp = camDir x (Up x camDir) -image.cpp: // zdist = camera distance = function of zoom & bounding box -image.cpp: // camPos = camera position = function of camDir and zdist -image.cpp: zdist /= tan(FOV); -image.cpp: zdist /= zoom; -image.cpp: // light directions in terms of -camDir = z -image.cpp: // adjust shinyness of the reflection -image.cpp: // adjust strength of the SSAO -image.cpp: SSAOJitter = MY_PI / 12; -image.cpp: // param for rasterizing spheres -image.cpp: tanPerPixel = -(maxdel / (double) height); -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp: nhalf /= 2; -image.cpp: nhalf /= 2; -image.cpp: // extra SSAO enhancement -image.cpp: // bcast full image to all procs -image.cpp: // each works on subset of pixels -image.cpp: // gather result back to proc 0 -image.cpp: int pixelPart = height/nprocs * width*3; -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp: draw XYZ axes in red/green/blue -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp: -tanPerPixel / zoom; -image.cpp: double pixelRadiusFull = radius / pixelWidth; -image.cpp: double xf = xmap / pixelWidth; -image.cpp: double yf = ymap / pixelWidth; -image.cpp: // shift 0,0 to screen center (vs lower left) -image.cpp: xc += width / 2; -image.cpp: yc += height / 2; -image.cpp: // outside the sphere in the projected image -image.cpp: surface[0] /= radius; -image.cpp: surface[1] /= radius; -image.cpp: surface[2] /= radius; -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp: -tanPerPixel / zoom; -image.cpp: double pixelHalfWidthFull = halfWidth / pixelWidth; -image.cpp: double xf = xmap / pixelWidth; -image.cpp: double yf = ymap / pixelWidth; -image.cpp: // shift 0,0 to screen center (vs lower left) -image.cpp: xc += width / 2; -image.cpp: yc += height / 2; -image.cpp: // iterate through each of the 6 axis-oriented planes of the box -image.cpp: // only render up to 3 which are facing the camera -image.cpp: // these checks short circuit a dot product, testing for > 0 -image.cpp: if (camDir[dim] > 0) { // positive faces camera -image.cpp: t = (radius - surface[dim]) / camDir[dim]; -image.cpp: } else if (camDir[dim] < 0) { // negative faces camera -image.cpp: t = -(radius + surface[dim]) / camDir[dim]; -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp: if (sflag/2) draw_sphere(y,surfaceColor,diameter); -image.cpp: MathExtra::scale3(1.0/len,zaxis); -image.cpp: -tanPerPixel / zoom; -image.cpp: double xf = xmap / pixelWidth; -image.cpp: double yf = ymap / pixelWidth; -image.cpp: // shift 0,0 to screen center (vs lower left) -image.cpp: xc += width / 2; -image.cpp: yc += height / 2; -image.cpp: double pixelHalfWidthFull = (rasterWidth * 0.5) / pixelWidth; -image.cpp: double pixelHalfHeightFull = (rasterHeight * 0.5) / pixelWidth; -image.cpp: double t = (-b + partial) / (2*a); -image.cpp: double t2 = (-b - partial) / (2*a); -image.cpp: // convert surface into the surface normal -image.cpp: normal[0] = surface[0] / radius; -image.cpp: normal[1] = surface[1] / radius; -image.cpp: // in camera space -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp: MathExtra::scale3 (1.0 / d1len, d1); -image.cpp: MathExtra::scale3 (1.0 / d2len, d2); -image.cpp: invndotd = 1.0 / MathExtra::dot3(normal, camDir); -image.cpp: // invalid triangle (parallel) -image.cpp: -tanPerPixel / zoom; -image.cpp: double xf = xmap / pixelWidth; -image.cpp: double yf = ymap / pixelWidth; -image.cpp: // shift 0,0 to screen center (vs lower left) -image.cpp: xc += width / 2; -image.cpp: yc += height / 2; -image.cpp: double pixelLeftFull = rasterLeft / pixelWidth; -image.cpp: double pixelRightFull = rasterRight / pixelWidth; -image.cpp: double pixelDownFull = rasterDown / pixelWidth; -image.cpp: double pixelUpFull = rasterUp / pixelWidth; -image.cpp: // test inside the triangle -image.cpp:/* ---------------------------------------------------------------------- */ -image.cpp: // store only the tangent relative to the camera normal (0,0,-1) -image.cpp:/* ---------------------------------------------------------------------- */ -image.cpp: // used for rasterizing the spheres -image.cpp: double delTheta = 2.0*MY_PI / SSAOSamples; -image.cpp: // typical neighborhood value for shading -image.cpp: -tanPerPixel / zoom; -image.cpp: int pixelRadius = (int) trunc (SSAORadius / pixelWidth + 0.5); -image.cpp: int hPart = height / nprocs; -image.cpp: // multiply by z cross surface tangent -image.cpp: // so that dot (aka cos) works here -image.cpp: // Bresenham's line algorithm to march over depthBuffer -image.cpp: delta = fabs(hy / hx); -image.cpp: delta = fabs(hx / hy); -image.cpp: // initialize with one step -image.cpp: // because the center point doesn't need testing -image.cpp: // cdepth - depthBuffer B/C we want it in the negative z direction -image.cpp: double h = atan ((cdepth - minPeak) / peakLen); -image.cpp: ao /= (double)SSAOSamples; -image.cpp:/* ---------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp: return static/dynamic status of color map index -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp: set min/max bounds of dynamic color map index -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp: {240/255.0, 248/255.0, 255/255.0}, -image.cpp: {250/255.0, 235/255.0, 215/255.0}, -image.cpp: {0/255.0, 255/255.0, 255/255.0}, -image.cpp: {127/255.0, 255/255.0, 212/255.0}, -image.cpp: {240/255.0, 255/255.0, 255/255.0}, -image.cpp: {245/255.0, 245/255.0, 220/255.0}, -image.cpp: {255/255.0, 228/255.0, 196/255.0}, -image.cpp: {0/255.0, 0/255.0, 0/255.0}, -image.cpp: {255/255.0, 255/255.0, 205/255.0}, -image.cpp: {0/255.0, 0/255.0, 255/255.0}, -image.cpp: {138/255.0, 43/255.0, 226/255.0}, -image.cpp: {165/255.0, 42/255.0, 42/255.0}, -image.cpp: {222/255.0, 184/255.0, 135/255.0}, -image.cpp: {95/255.0, 158/255.0, 160/255.0}, -image.cpp: {127/255.0, 255/255.0, 0/255.0}, -image.cpp: {210/255.0, 105/255.0, 30/255.0}, -image.cpp: {255/255.0, 127/255.0, 80/255.0}, -image.cpp: {100/255.0, 149/255.0, 237/255.0}, -image.cpp: {255/255.0, 248/255.0, 220/255.0}, -image.cpp: {220/255.0, 20/255.0, 60/255.0}, -image.cpp: {0/255.0, 255/255.0, 255/255.0}, -image.cpp: {0/255.0, 0/255.0, 139/255.0}, -image.cpp: {0/255.0, 139/255.0, 139/255.0}, -image.cpp: {184/255.0, 134/255.0, 11/255.0}, -image.cpp: {169/255.0, 169/255.0, 169/255.0}, -image.cpp: {0/255.0, 100/255.0, 0/255.0}, -image.cpp: {189/255.0, 183/255.0, 107/255.0}, -image.cpp: {139/255.0, 0/255.0, 139/255.0}, -image.cpp: {85/255.0, 107/255.0, 47/255.0}, -image.cpp: {255/255.0, 140/255.0, 0/255.0}, -image.cpp: {153/255.0, 50/255.0, 204/255.0}, -image.cpp: {139/255.0, 0/255.0, 0/255.0}, -image.cpp: {233/255.0, 150/255.0, 122/255.0}, -image.cpp: {143/255.0, 188/255.0, 143/255.0}, -image.cpp: {72/255.0, 61/255.0, 139/255.0}, -image.cpp: {47/255.0, 79/255.0, 79/255.0}, -image.cpp: {0/255.0, 206/255.0, 209/255.0}, -image.cpp: {148/255.0, 0/255.0, 211/255.0}, -image.cpp: {255/255.0, 20/255.0, 147/255.0}, -image.cpp: {0/255.0, 191/255.0, 255/255.0}, -image.cpp: {105/255.0, 105/255.0, 105/255.0}, -image.cpp: {30/255.0, 144/255.0, 255/255.0}, -image.cpp: {178/255.0, 34/255.0, 34/255.0}, -image.cpp: {255/255.0, 250/255.0, 240/255.0}, -image.cpp: {34/255.0, 139/255.0, 34/255.0}, -image.cpp: {255/255.0, 0/255.0, 255/255.0}, -image.cpp: {220/255.0, 220/255.0, 220/255.0}, -image.cpp: {248/255.0, 248/255.0, 255/255.0}, -image.cpp: {255/255.0, 215/255.0, 0/255.0}, -image.cpp: {218/255.0, 165/255.0, 32/255.0}, -image.cpp: {128/255.0, 128/255.0, 128/255.0}, -image.cpp: {0/255.0, 128/255.0, 0/255.0}, -image.cpp: {173/255.0, 255/255.0, 47/255.0}, -image.cpp: {240/255.0, 255/255.0, 240/255.0}, -image.cpp: {255/255.0, 105/255.0, 180/255.0}, -image.cpp: {205/255.0, 92/255.0, 92/255.0}, -image.cpp: {75/255.0, 0/255.0, 130/255.0}, -image.cpp: {255/255.0, 240/255.0, 240/255.0}, -image.cpp: {240/255.0, 230/255.0, 140/255.0}, -image.cpp: {230/255.0, 230/255.0, 250/255.0}, -image.cpp: {255/255.0, 240/255.0, 245/255.0}, -image.cpp: {124/255.0, 252/255.0, 0/255.0}, -image.cpp: {255/255.0, 250/255.0, 205/255.0}, -image.cpp: {173/255.0, 216/255.0, 230/255.0}, -image.cpp: {240/255.0, 128/255.0, 128/255.0}, -image.cpp: {224/255.0, 255/255.0, 255/255.0}, -image.cpp: {250/255.0, 250/255.0, 210/255.0}, -image.cpp: {144/255.0, 238/255.0, 144/255.0}, -image.cpp: {211/255.0, 211/255.0, 211/255.0}, -image.cpp: {255/255.0, 182/255.0, 193/255.0}, -image.cpp: {255/255.0, 160/255.0, 122/255.0}, -image.cpp: {32/255.0, 178/255.0, 170/255.0}, -image.cpp: {135/255.0, 206/255.0, 250/255.0}, -image.cpp: {119/255.0, 136/255.0, 153/255.0}, -image.cpp: {176/255.0, 196/255.0, 222/255.0}, -image.cpp: {255/255.0, 255/255.0, 224/255.0}, -image.cpp: {0/255.0, 255/255.0, 0/255.0}, -image.cpp: {50/255.0, 205/255.0, 50/255.0}, -image.cpp: {250/255.0, 240/255.0, 230/255.0}, -image.cpp: {255/255.0, 0/255.0, 255/255.0}, -image.cpp: {128/255.0, 0/255.0, 0/255.0}, -image.cpp: {102/255.0, 205/255.0, 170/255.0}, -image.cpp: {0/255.0, 0/255.0, 205/255.0}, -image.cpp: {186/255.0, 85/255.0, 211/255.0}, -image.cpp: {147/255.0, 112/255.0, 219/255.0}, -image.cpp: {60/255.0, 179/255.0, 113/255.0}, -image.cpp: {123/255.0, 104/255.0, 238/255.0}, -image.cpp: {0/255.0, 250/255.0, 154/255.0}, -image.cpp: {72/255.0, 209/255.0, 204/255.0}, -image.cpp: {199/255.0, 21/255.0, 133/255.0}, -image.cpp: {25/255.0, 25/255.0, 112/255.0}, -image.cpp: {245/255.0, 255/255.0, 250/255.0}, -image.cpp: {255/255.0, 228/255.0, 225/255.0}, -image.cpp: {255/255.0, 228/255.0, 181/255.0}, -image.cpp: {255/255.0, 222/255.0, 173/255.0}, -image.cpp: {0/255.0, 0/255.0, 128/255.0}, -image.cpp: {253/255.0, 245/255.0, 230/255.0}, -image.cpp: {128/255.0, 128/255.0, 0/255.0}, -image.cpp: {107/255.0, 142/255.0, 35/255.0}, -image.cpp: {255/255.0, 165/255.0, 0/255.0}, -image.cpp: {255/255.0, 69/255.0, 0/255.0}, -image.cpp: {218/255.0, 112/255.0, 214/255.0}, -image.cpp: {238/255.0, 232/255.0, 170/255.0}, -image.cpp: {152/255.0, 251/255.0, 152/255.0}, -image.cpp: {175/255.0, 238/255.0, 238/255.0}, -image.cpp: {219/255.0, 112/255.0, 147/255.0}, -image.cpp: {255/255.0, 239/255.0, 213/255.0}, -image.cpp: {255/255.0, 239/255.0, 213/255.0}, -image.cpp: {205/255.0, 133/255.0, 63/255.0}, -image.cpp: {255/255.0, 192/255.0, 203/255.0}, -image.cpp: {221/255.0, 160/255.0, 221/255.0}, -image.cpp: {176/255.0, 224/255.0, 230/255.0}, -image.cpp: {128/255.0, 0/255.0, 128/255.0}, -image.cpp: {255/255.0, 0/255.0, 0/255.0}, -image.cpp: {188/255.0, 143/255.0, 143/255.0}, -image.cpp: {65/255.0, 105/255.0, 225/255.0}, -image.cpp: {139/255.0, 69/255.0, 19/255.0}, -image.cpp: {250/255.0, 128/255.0, 114/255.0}, -image.cpp: {244/255.0, 164/255.0, 96/255.0}, -image.cpp: {46/255.0, 139/255.0, 87/255.0}, -image.cpp: {255/255.0, 245/255.0, 238/255.0}, -image.cpp: {160/255.0, 82/255.0, 45/255.0}, -image.cpp: {192/255.0, 192/255.0, 192/255.0}, -image.cpp: {135/255.0, 206/255.0, 235/255.0}, -image.cpp: {106/255.0, 90/255.0, 205/255.0}, -image.cpp: {112/255.0, 128/255.0, 144/255.0}, -image.cpp: {255/255.0, 250/255.0, 250/255.0}, -image.cpp: {0/255.0, 255/255.0, 127/255.0}, -image.cpp: {70/255.0, 130/255.0, 180/255.0}, -image.cpp: {210/255.0, 180/255.0, 140/255.0}, -image.cpp: {0/255.0, 128/255.0, 128/255.0}, -image.cpp: {216/255.0, 191/255.0, 216/255.0}, -image.cpp: {253/255.0, 99/255.0, 71/255.0}, -image.cpp: {64/255.0, 224/255.0, 208/255.0}, -image.cpp: {238/255.0, 130/255.0, 238/255.0}, -image.cpp: {245/255.0, 222/255.0, 179/255.0}, -image.cpp: {255/255.0, 255/255.0, 255/255.0}, -image.cpp: {245/255.0, 245/255.0, 245/255.0}, -image.cpp: {255/255.0, 255/255.0, 0/255.0}, -image.cpp: {154/255.0, 205/255.0, 50/255.0} -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp:// ---------------------------------------------------------------------- -image.cpp:// ---------------------------------------------------------------------- -image.cpp:// ColorMap class -image.cpp:// ---------------------------------------------------------------------- -image.cpp:// ---------------------------------------------------------------------- -image.cpp: // default color map -image.cpp:/* ---------------------------------------------------------------------- */ -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp: mbinsizeinv = 1.0/mbinsize; -image.cpp: // NOTE: this is unfinished code, not sure how useful it is -image.cpp: // idea is to allow a list of colors to be specified with a single arg -image.cpp: // problem is that sequential colors in ALL are not very different -image.cpp: // e.g. ALL or USER or ALL5:10 or USER1:10:2 -image.cpp: // current code is just 1st nentry values of ALL or USER -image.cpp: // need to comment out error check in DumpImage::modify_param() -image.cpp: // for amap check on (narg < n) to get it to work -image.cpp: // need to add extra logic here to check not accessing undefined colors -image.cpp: // one-time call to minmax if color map is static -image.cpp:/* ---------------------------------------------------------------------- -image.cpp: set explicit values for all min/max settings in color map -image.cpp: from min/max dynamic values -image.cpp: set lo/hi current and lvalue/hvalue entries that are MIN/MAX VALUE -image.cpp: called only once if mlo/mhi != MIN/MAX VALUE, else called repeatedly -image.cpp:------------------------------------------------------------------------- */ -image.cpp: // error in ABSOLUTE mode if new lo/hi current cause -image.cpp: // first/last entry to become lo > hi with adjacent entry -image.cpp: // OK if new lo/hi current cause an entry to have lo > hi, -image.cpp: // since last entry will always be a match -image.cpp:/* ---------------------------------------------------------------------- -image.cpp:------------------------------------------------------------------------- */ -image.cpp: double lo;//,hi; -image.cpp: else value = (value-locurrent) / (hicurrent-locurrent); -image.cpp: //hi = 1.0; -image.cpp: //hi = hicurrent; -image.cpp: double fraction = (value-mentry[i].svalue) / -imbalance.cpp:/* -*- c++ -*- ---------------------------------------------------------- -imbalance.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -imbalance.cpp: http://lammps.sandia.gov, Sandia National Laboratories -imbalance.cpp:------------------------------------------------------------------------- */ -imbalance.cpp:/* ---------------------------------------------------------------------- */ -imbalance_group.cpp:/* ---------------------------------------------------------------------- -imbalance_group.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -imbalance_group.cpp: http://lammps.sandia.gov, Sandia National Laboratories -imbalance_group.cpp:------------------------------------------------------------------------- */ -imbalance_group.cpp:/* -------------------------------------------------------------------- */ -imbalance_group.cpp:/* -------------------------------------------------------------------- */ -imbalance_group.cpp:/* -------------------------------------------------------------------- */ -imbalance_group.cpp:/* -------------------------------------------------------------------- */ -imbalance_group.cpp:/* -------------------------------------------------------------------- */ -imbalance_neigh.cpp:/* ---------------------------------------------------------------------- -imbalance_neigh.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -imbalance_neigh.cpp: http://lammps.sandia.gov, Sandia National Laboratories -imbalance_neigh.cpp:------------------------------------------------------------------------- */ -imbalance_neigh.cpp:/* -------------------------------------------------------------------- */ -imbalance_neigh.cpp:/* -------------------------------------------------------------------- */ -imbalance_neigh.cpp:/* -------------------------------------------------------------------- */ -imbalance_neigh.cpp: // find suitable neighbor list -imbalance_neigh.cpp: // can only use certain conventional neighbor lists -imbalance_neigh.cpp: // NOTE: why not full list, if half does not exist? -imbalance_neigh.cpp: error->warning(FLERR,"Balance weight neigh skipped b/c no list found"); -imbalance_neigh.cpp: // neighsum = total neigh count for atoms on this proc -imbalance_neigh.cpp: // localwt = weight assigned to each owned atom -imbalance_neigh.cpp: if (nlocal) localwt = 1.0*neighsum/nlocal; -imbalance_neigh.cpp: // apply factor if specified != 1.0 -imbalance_neigh.cpp: // wtlo,wthi = lo/hi values excluding 0.0 due to no atoms on this proc -imbalance_neigh.cpp: // lo value does not change -imbalance_neigh.cpp: // newhi = new hi value to give hi/lo ratio factor times larger/smaller -imbalance_neigh.cpp: // expand/contract all localwt values from lo->hi to lo->newhi -imbalance_neigh.cpp: localwt = wtlo + ((localwt-wtlo)/(wthi-wtlo)) * (newhi-wtlo); -imbalance_neigh.cpp:/* -------------------------------------------------------------------- */ -imbalance_store.cpp:/* ---------------------------------------------------------------------- -imbalance_store.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -imbalance_store.cpp: http://lammps.sandia.gov, Sandia National Laboratories -imbalance_store.cpp:------------------------------------------------------------------------- */ -imbalance_store.cpp:/* -------------------------------------------------------------------- */ -imbalance_store.cpp:/* -------------------------------------------------------------------- */ -imbalance_store.cpp:/* -------------------------------------------------------------------- */ -imbalance_store.cpp:/* -------------------------------------------------------------------- */ -imbalance_store.cpp: // property does not exist -imbalance_store.cpp:/* -------------------------------------------------------------------- */ -imbalance_time.cpp:/* ---------------------------------------------------------------------- -imbalance_time.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -imbalance_time.cpp: http://lammps.sandia.gov, Sandia National Laboratories -imbalance_time.cpp:------------------------------------------------------------------------- */ -imbalance_time.cpp:/* -------------------------------------------------------------------- */ -imbalance_time.cpp:/* -------------------------------------------------------------------- */ -imbalance_time.cpp:/* ---------------------------------------------------------------------- -imbalance_time.cpp:------------------------------------------------------------------------- */ -imbalance_time.cpp: // flag = 1 if called from FixBalance at start of run -imbalance_time.cpp: // init Timer, so accumulated time not carried over from previous run -imbalance_time.cpp: // should NOT init Timer if called from Balance, it uses time from last run -imbalance_time.cpp:/* -------------------------------------------------------------------- */ -imbalance_time.cpp: // cost = CPU time for relevant timers since last invocation -imbalance_time.cpp: // localwt = weight assigned to each owned atom -imbalance_time.cpp: // just return if no time yet tallied -imbalance_time.cpp: if (nlocal) localwt = cost/nlocal; -imbalance_time.cpp: // apply factor if specified != 1.0 -imbalance_time.cpp: // wtlo,wthi = lo/hi values excluding 0.0 due to no atoms on this proc -imbalance_time.cpp: // lo value does not change -imbalance_time.cpp: // newhi = new hi value to give hi/lo ratio factor times larger/smaller -imbalance_time.cpp: // expand/contract all localwt values from lo->hi to lo->newhi -imbalance_time.cpp: localwt = wtlo + ((localwt-wtlo)/(wthi-wtlo)) * (newhi-wtlo); -imbalance_time.cpp: // record time up to this point -imbalance_time.cpp:/* -------------------------------------------------------------------- */ -imbalance_var.cpp:/* ---------------------------------------------------------------------- -imbalance_var.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -imbalance_var.cpp: http://lammps.sandia.gov, Sandia National Laboratories -imbalance_var.cpp:------------------------------------------------------------------------- */ -imbalance_var.cpp:// DEBUG -imbalance_var.cpp:/* -------------------------------------------------------------------- */ -imbalance_var.cpp:/* -------------------------------------------------------------------- */ -imbalance_var.cpp:/* -------------------------------------------------------------------- */ -imbalance_var.cpp:/* -------------------------------------------------------------------- */ -imbalance_var.cpp:/* -------------------------------------------------------------------- */ -imbalance_var.cpp:/* -------------------------------------------------------------------- */ -improper.cpp:/* ---------------------------------------------------------------------- -improper.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -improper.cpp: http://lammps.sandia.gov, Sandia National Laboratories -improper.cpp:------------------------------------------------------------------------- */ -improper.cpp:/* ---------------------------------------------------------------------- */ -improper.cpp:/* ---------------------------------------------------------------------- */ -improper.cpp:/* ---------------------------------------------------------------------- -improper.cpp:------------------------------------------------------------------------- */ -improper.cpp:/* ---------------------------------------------------------------------- -improper.cpp:------------------------------------------------------------------------- */ -improper.cpp: eflag_atom = eflag / 2; -improper.cpp: vflag_atom = vflag / 4; -improper.cpp: // reallocate per-atom arrays if necessary -improper.cpp: // zero accumulators -improper.cpp:/* ---------------------------------------------------------------------- -improper.cpp:------------------------------------------------------------------------- */ -improper.cpp:/* ---------------------------------------------------------------------- */ -improper_hybrid.cpp:/* ---------------------------------------------------------------------- -improper_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -improper_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories -improper_hybrid.cpp:------------------------------------------------------------------------- */ -improper_hybrid.cpp:/* ---------------------------------------------------------------------- */ -improper_hybrid.cpp:/* ---------------------------------------------------------------------- */ -improper_hybrid.cpp:/* ---------------------------------------------------------------------- */ -improper_hybrid.cpp: // save ptrs to original improperlist -improper_hybrid.cpp: // if this is re-neighbor step, create sub-style improperlists -improper_hybrid.cpp: // nimproperlist[] = length of each sub-style list -improper_hybrid.cpp: // realloc sub-style improperlist if necessary -improper_hybrid.cpp: // load sub-style improperlist with 5 values from original improperlist -improper_hybrid.cpp: // call each sub-style's compute function -improper_hybrid.cpp: // set neighbor->improperlist to sub-style improperlist before call -improper_hybrid.cpp: // accumulate sub-style global/peratom energy/virial in hybrid -improper_hybrid.cpp: // restore ptrs to original improperlist -improper_hybrid.cpp:/* ---------------------------------------------------------------------- */ -improper_hybrid.cpp:/* ---------------------------------------------------------------------- */ -improper_hybrid.cpp:/* ---------------------------------------------------------------------- -improper_hybrid.cpp:------------------------------------------------------------------------- */ -improper_hybrid.cpp: // delete old lists, since cannot just change settings -improper_hybrid.cpp: // count sub-styles by skipping numeric args -improper_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric word -improper_hybrid.cpp: // need a better way to skip these exceptions -improper_hybrid.cpp: // allocate list of sub-styles -improper_hybrid.cpp: // allocate each sub-style and call its settings() with subset of args -improper_hybrid.cpp: // allocate uses suffix, but don't store suffix version in keywords, -improper_hybrid.cpp: // else syntax in coeff() will not match -improper_hybrid.cpp: // define subset of args for a sub-style by skipping numeric args -improper_hybrid.cpp: // one exception is 1st arg of style "table", which is non-numeric -improper_hybrid.cpp: // need a better way to skip these exceptions -improper_hybrid.cpp:/* ---------------------------------------------------------------------- -improper_hybrid.cpp:---------------------------------------------------------------------- */ -improper_hybrid.cpp: // 2nd arg = improper sub-style name -improper_hybrid.cpp: // allow for "none" as valid sub-style name -improper_hybrid.cpp: // move 1st arg to 2nd arg -improper_hybrid.cpp: // just copy ptrs, since arg[] points into original input line -improper_hybrid.cpp: // invoke sub-style coeff() starting with 1st arg -improper_hybrid.cpp: // set setflag and which type maps to which sub-style -improper_hybrid.cpp: // if sub-style is none: set hybrid setflag, wipe out map -improper_hybrid.cpp:/* ---------------------------------------------------------------------- -improper_hybrid.cpp:------------------------------------------------------------------------- */ -improper_hybrid.cpp:/* ---------------------------------------------------------------------- -improper_hybrid.cpp:------------------------------------------------------------------------- */ -improper_hybrid.cpp:/* ---------------------------------------------------------------------- -improper_hybrid.cpp:------------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- -improper_zero.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -improper_zero.cpp: http://lammps.sandia.gov, Sandia National Laboratories -improper_zero.cpp:------------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- -improper_zero.cpp:------------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- -improper_zero.cpp:------------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- -improper_zero.cpp:------------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- -improper_zero.cpp:------------------------------------------------------------------------- */ -improper_zero.cpp:/* ---------------------------------------------------------------------- -improper_zero.cpp:------------------------------------------------------------------------- */ -info.cpp:/* ---------------------------------------------------------------------- -info.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -info.cpp: http://lammps.sandia.gov, Sandia National Laboratories -info.cpp:------------------------------------------------------------------------- */ -info.cpp:/* ---------------------------------------------------------------------- -info.cpp:------------------------------------------------------------------------- */ -info.cpp:#include -info.cpp:#include -info.cpp:#include -info.cpp:// same as in variable.cpp -info.cpp:/* ---------------------------------------------------------------------- */ -info.cpp: // parse arguments -info.cpp: fprintf(out,"\nLAMMPS version: %s / %s\n", -info.cpp: double mbytes = bytes/1024.0/1024.0; -info.cpp: (double)pmc.PrivateUsage/1048576.0); -info.cpp: (double)pmc.PeakWorkingSetSize/1048576.0); -info.cpp: (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0); -info.cpp: (double)ru.ru_maxrss/1024.0); -info.cpp: // from MSD docs. -info.cpp:#else /* POSIX */ -info.cpp:#endif /* ! _WIN32 */ -info.cpp: cpuclock = (cpuclock - cpus) / 60.0; -info.cpp: cpuh = (cpuclock - cpum) / 60.0; -info.cpp: wallclock = (wallclock - walls) / 60.0; -info.cpp: wallh = (wallclock - wallm) / 60.0; -info.cpp: // close output file pointer if opened locally thus forcing a hard sync. -info.cpp:/* ---------------------------------------------------------------------- */ -info.cpp:// the is_active() function returns true if the selected style or name -info.cpp:// in the selected category is currently in use. -info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); -info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); -info.cpp:/* ---------------------------------------------------------------------- */ -info.cpp:// the is_available() function returns true if the selected style -info.cpp:// or name in the selected category is available for use (but need -info.cpp:// not be currently active). -info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); -info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); -info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); -info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); -info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix); -info.cpp: sprintf(name_w_suffix,"%s/%s",name,lmp->suffix2); -info.cpp:/* ---------------------------------------------------------------------- */ -info.cpp:// the is_defined() function returns true if a particular ID of the -info.cpp:// selected category (e.g. fix ID, group ID, region ID etc.) has been -info.cpp:// defined and thus can be accessed. It does *NOT* check whether a -info.cpp:// particular ID has a particular style. -info.cpp: // skip "secret" styles -info.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- -input.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -input.cpp: http://lammps.sandia.gov, Sandia National Laboratories -input.cpp:------------------------------------------------------------------------- */ -input.cpp:#include "sys/stat.h" -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: // fill map with commands listed in style_command.h -input.cpp: // process command-line args -input.cpp: // check for args "-var" and "-echo" -input.cpp: // caller has already checked that sufficient arguments exist -input.cpp: char **tmp = arg; // trick echo() into using argv instead of arg -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: // don't free command and arg strings -input.cpp: // they just point to other allocated memory -input.cpp:/* ---------------------------------------------------------------------- -input.cpp:------------------------------------------------------------------------- */ -input.cpp: // read a line from input script -input.cpp: // n = length of line including str terminator, 0 if end of file -input.cpp: // if line ends in continuation char '&', concatenate next line -input.cpp: // end of file reached, so break -input.cpp: // n == 0 if nothing read, else n = line with str terminator -input.cpp: // continue if last char read was not a newline -input.cpp: // could happen if line is very long -input.cpp: // continue reading if final printable char is & char -input.cpp: // or if odd number of triple quotes -input.cpp: // else break with n = line with str terminator -input.cpp: // bcast the line -input.cpp: // if n = 0, end-of-file -input.cpp: // error if label_active is set, since label wasn't encountered -input.cpp: // if original input file, code is done -input.cpp: // else go back to previous input file -input.cpp: // echo the command unless scanning for label -input.cpp: // parse the line -input.cpp: // if no command, skip to next line in input script -input.cpp: // if scanning for label, skip command unless it's a label command -input.cpp: // execute the command -input.cpp:/* ---------------------------------------------------------------------- -input.cpp:------------------------------------------------------------------------- */ -input.cpp: // error if another nested file still open, should not be possible -input.cpp: // open new filename and set infile, infiles[0], nfile -input.cpp: // call to file() will close filename and decrement nfile -input.cpp:/* ---------------------------------------------------------------------- -input.cpp:------------------------------------------------------------------------- */ -input.cpp: // echo the command unless scanning for label -input.cpp: // parse the line -input.cpp: // if no command, just return NULL -input.cpp: // if scanning for label, skip command unless it's a label command -input.cpp: // execute the command and return its name -input.cpp:/* ---------------------------------------------------------------------- -input.cpp: treat text between single/double/triple quotes as one arg via nextword() -input.cpp:------------------------------------------------------------------------- */ -input.cpp: // duplicate line into copy string to break into words -input.cpp: // strip any # comment by replacing it with 0 -input.cpp: // do not strip from a # inside single/double/triple quotes -input.cpp: // quoteflag = 1,2,3 when encounter first single/double,triple quote -input.cpp: // quoteflag = 0 when encounter matching single/double,triple quote -input.cpp: // perform $ variable substitution (print changes) -input.cpp: // except if searching for a label since earlier variable may not be defined -input.cpp: // command = 1st arg in copy string -input.cpp: // point arg[] at each subsequent arg in copy string -input.cpp: // nextword() inserts string terminators into copy string to delimit args -input.cpp: // nextword() treats text between single/double/triple quotes as one arg -input.cpp:/* ---------------------------------------------------------------------- -input.cpp: treat text between single/double/triple quotes as one arg -input.cpp:------------------------------------------------------------------------- */ -input.cpp: // start = first non-whitespace char -input.cpp: // if start is single/double/triple quote: -input.cpp: // start = first char beyond quote -input.cpp: // stop = first char of matching quote -input.cpp: // next = first char beyond matching quote -input.cpp: // next must be NULL or whitespace -input.cpp: // if start is not single/double/triple quote: -input.cpp: // stop = first whitespace char after start -input.cpp: // next = char after stop, or stop itself if stop is NULL -input.cpp: // set stop to NULL to terminate word -input.cpp:/* ---------------------------------------------------------------------- -input.cpp: reallocate str/str2 to hold expanded version if necessary & reset max/max2 -input.cpp:------------------------------------------------------------------------- */ -input.cpp: // use str2 as scratch space to expand str, then copy back to str -input.cpp: // reallocate str and str2 as necessary -input.cpp: // do not replace $ inside single/double/triple quotes -input.cpp: // var = pts at variable name, ended by NULL -input.cpp: // if $ is followed by '{', trailing '}' becomes NULL -input.cpp: // else $x becomes x followed by NULL -input.cpp: // beyond = points to text following variable -input.cpp: // variable substitution -input.cpp: // value = ptr to expanded variable -input.cpp: // variable name between curly braces, e.g. ${a} -input.cpp: // immediate variable between parenthesis, e.g. $(1/2) -input.cpp: // single character variable name, e.g. $a -input.cpp: // check if storage in str2 needs to be expanded -input.cpp: // re-initialize ptr and ptr2 to the point beyond the variable. -input.cpp: // output substitution progress if requested -input.cpp: // quoteflag = 1,2,3 when encounter first single/double,triple quote -input.cpp: // quoteflag = 0 when encounter matching single/double,triple quote -input.cpp: // copy 2 extra triple quote chars into str2 -input.cpp: // copy current character into str2 -input.cpp: // set length of input str to length of work str2 -input.cpp: // copy work string back to input str -input.cpp:/* ---------------------------------------------------------------------- -input.cpp: return new expanded # of values, and copy them w/out "*" into earg -input.cpp:------------------------------------------------------------------------- */ -input.cpp: // maxarg should always end up equal to newarg, so caller can free earg -input.cpp: // check for global vector/array, peratom array, local array -input.cpp: // check for global vector/array, peratom array, local array -input.cpp: n = strlen(arg[iarg]) + 16; // 16 = space for large inserted integer -input.cpp: //printf("NEWARG %d\n",newarg); -input.cpp: //for (int i = 0; i < newarg; i++) -input.cpp: // printf(" arg %d: %s\n",i,earg[i]); -input.cpp:/* ---------------------------------------------------------------------- -input.cpp:------------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- -input.cpp:------------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- -input.cpp:------------------------------------------------------------------------- */ -input.cpp: // return if command was listed above -input.cpp: // invoke commands added via style_command.h -input.cpp: // unrecognized command -input.cpp:/* ---------------------------------------------------------------------- -input.cpp:------------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: // substitute for variables in Boolean expression for "if" -input.cpp: // in case expression was enclosed in quotes -input.cpp: // must substitute on copy of arg else will step on subsequent args -input.cpp: // evaluate Boolean expression for "if" -input.cpp: // bound "then" commands -input.cpp: // execute "then" commands -input.cpp: // make copies of all arg string commands -input.cpp: // required because re-parsing a command via one() will wipe out args -input.cpp: // done if no "elif" or "else" -input.cpp: // check "elif" or "else" until find commands to execute -input.cpp: // substitute for variables and evaluate Boolean expression for "elif" -input.cpp: // must substitute on copy of arg else will step on subsequent args -input.cpp: // bound and execute "elif" or "else" commands -input.cpp: // execute the list of commands -input.cpp: // clean up -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: // do not allow include inside an if command -input.cpp: // NOTE: this check will fail if a 2nd if command was inside the if command -input.cpp: // and came before the include -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: // copy original line to copy, since will use strtok() on it -input.cpp: // ptr = start of 4th word -input.cpp: // execute the remaining command line on requested partitions -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: // copy 1st arg back into line (copy is being used) -input.cpp: // check maxline since arg[0] could have been exanded by variables -input.cpp: // substitute for $ variables (no printing) and print arg -input.cpp: // parse optional args -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: if (narg == 0) error->done(0); // 1 would be fully backwards compatible -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: // use work string to concat args back into one string separated by spaces -input.cpp: // invoke string in shell via system() -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- -input.cpp:------------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: // must reset default extra_dof of all computes -input.cpp: // since some were created before dimension command is encountered -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: // same checks for packages existing as in LAMMPS::post_create() -input.cpp: // since can be invoked here by package command in input script -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- -input.cpp:------------------------------------------------------------------------- */ -input.cpp: sprintf(estyle,"%s/%s",arg[0],lmp->suffix); -input.cpp: sprintf(estyle,"%s/%s",arg[0],lmp->suffix2); -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp: // store 1-3,1-4 and dihedral/extra flag values before change -input.cpp: // change in 1-2 coeffs will not change the special list -input.cpp: // if simulation box defined and saved values changed, redo special list -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -input.cpp:/* ---------------------------------------------------------------------- */ -integrate.cpp:/* ---------------------------------------------------------------------- -integrate.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -integrate.cpp: http://lammps.sandia.gov, Sandia National Laboratories -integrate.cpp:------------------------------------------------------------------------- */ -integrate.cpp:/* ---------------------------------------------------------------------- */ -integrate.cpp:/* ---------------------------------------------------------------------- */ -integrate.cpp:/* ---------------------------------------------------------------------- */ -integrate.cpp: // allow pair and Kspace compute() to be turned off via modify flags -integrate.cpp: // should add checks: -integrate.cpp: // for any acceleration package that has its own integrate/minimize -integrate.cpp: // in case input script has reset the run or minimize style explicitly -integrate.cpp: // e.g. invalid to have kokkos pair style with non-kokkos verlet -integrate.cpp: // but OK to have kokkos verlet with non kokkos pair style (just warn) -integrate.cpp: // making these checks would require all the pair, fix, etc styles have -integrate.cpp: // kokkos, intel flags -integrate.cpp:/* ---------------------------------------------------------------------- -integrate.cpp:------------------------------------------------------------------------- */ -integrate.cpp:/* ---------------------------------------------------------------------- -integrate.cpp: eflag/vflag based on computes that need info on this ntimestep -integrate.cpp:------------------------------------------------------------------------- */ -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -irregular.cpp: http://lammps.sandia.gov, Sandia National Laboratories -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp:// allocate space for static class variable -irregular.cpp:// prototype for non-class function -irregular.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files -irregular.cpp:/* ---------------------------------------------------------------------- */ -irregular.cpp: // migrate work vectors -irregular.cpp: // send buffers -irregular.cpp: // universal work vectors -irregular.cpp: // initialize buffers for migrate atoms, not used for datum comm -irregular.cpp: // these can persist for multiple irregular operations -irregular.cpp:/* ---------------------------------------------------------------------- */ -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp: // clear global->local map since atoms move to new procs -irregular.cpp: // clear old ghosts so map_set() at end will operate only on local atoms -irregular.cpp: // exchange() doesn't need to clear ghosts b/c borders() -irregular.cpp: // is called right after and it clears ghosts and calls map_set() -irregular.cpp: // subbox bounds for orthogonal or triclinic box -irregular.cpp: // if Comm will be called to assign new atom coords to procs, -irregular.cpp: // may need to setup RCB info -irregular.cpp: // loop over atoms, flag any that are not in my sub-box -irregular.cpp: // fill buffer with atoms leaving my box, using < and >= -irregular.cpp: // assign which proc it belongs to via Comm::coord2proc() -irregular.cpp: // if coord2proc() returns me, due to round-off -irregular.cpp: // in triclinic x2lamda(), then keep atom and don't send -irregular.cpp: // when atom is deleted, fill it in with last atom -irregular.cpp: // create irregular communication plan, perform comm, destroy plan -irregular.cpp: // returned nrecv = size of buffer needed for incoming atoms -irregular.cpp: // add received atoms to my list -irregular.cpp: // reset global->local map -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp: // migrate required if comm layout is tiled -irregular.cpp: // cannot use myloc[] logic below -irregular.cpp: // subbox bounds for orthogonal or triclinic box -irregular.cpp: // loop over atoms, check for any that are not in my sub-box -irregular.cpp: // assign which proc it belongs to via Comm::coord2proc() -irregular.cpp: // if logical igx,igy,igz of newproc > one away from myloc, set flag = 1 -irregular.cpp: // this check needs to observe PBC -irregular.cpp: // cannot check via comm->procneigh since it ignores PBC -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp: // setup for collective comm -irregular.cpp: // work1 = 1 for procs I send a message to, not including self -irregular.cpp: // work2 = 1 for all procs, used for ReduceScatter -irregular.cpp: // nrecv_proc = # of procs I receive messages from, not including self -irregular.cpp: // options for performing ReduceScatter operation -irregular.cpp: // some are more efficient on some machines at big sizes -irregular.cpp: // allocate receive arrays -irregular.cpp: // nsend_proc = # of messages I send -irregular.cpp: // allocate send arrays -irregular.cpp: // list still stores size of message for procs I send to -irregular.cpp: // proc_send = procs I send to -irregular.cpp: // length_send = # of doubles I send to each proc -irregular.cpp: // to balance pattern of send messages: -irregular.cpp: // each proc begins with iproc > me, continues until iproc = me -irregular.cpp: // reset list to store which send message each proc corresponds to -irregular.cpp: // num_send = # of atoms I send to each proc -irregular.cpp: // work2 = offsets into index_send for each proc I send to -irregular.cpp: // index_send = list of which atoms to send to each proc -irregular.cpp: // 1st N1 values are atom indices for 1st proc, -irregular.cpp: // next N2 values are atom indices for 2nd proc, etc -irregular.cpp: // offset_send = where each atom starts in send buffer -irregular.cpp: // tell receivers how much data I send -irregular.cpp: // sendmax_proc = # of doubles I send in largest single message -irregular.cpp: MPI_Request tmpReq; // Use non-blocking send to avoid possible deadlock -irregular.cpp: MPI_Request_free(&tmpReq); // the MPI_Barrier below marks completion -irregular.cpp: // receive incoming messages -irregular.cpp: // proc_recv = procs I recv from -irregular.cpp: // length_recv = # of doubles each proc sends me -irregular.cpp: // nrecvsize = total size of atom data I recv -irregular.cpp: // sort proc_recv and length_recv by proc ID if requested -irregular.cpp: // useful for debugging to insure reproducible ordering of received atoms -irregular.cpp: // invoke by adding final arg = 1 to create_atom() call in migrate_atoms() -irregular.cpp: // barrier to insure all MPI_ANY_SOURCE messages are received -irregular.cpp: // else another proc could proceed to exchange_atom() and send to me -irregular.cpp: // return size of atom data I will receive -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp: // post all receives -irregular.cpp: // reallocate buf for largest send if necessary -irregular.cpp: // send each message -irregular.cpp: // pack buf with list of atoms -irregular.cpp: // m = index of atom in sendbuf -irregular.cpp: // wait on all incoming messages -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp: // setup for collective comm -irregular.cpp: // work1 = 1 for procs I send a message to, not including self -irregular.cpp: // work2 = 1 for all procs, used for ReduceScatter -irregular.cpp: // nrecv_proc = # of procs I receive messages from, not including self -irregular.cpp: // options for performing ReduceScatter operation -irregular.cpp: // some are more efficient on some machines at big sizes -irregular.cpp: // allocate receive arrays -irregular.cpp: // work1 = # of datums I send to each proc, including self -irregular.cpp: // nsend_proc = # of procs I send messages to, not including self -irregular.cpp: // allocate send and self arrays -irregular.cpp: // proc_send = procs I send to -irregular.cpp: // num_send = # of datums I send to each proc -irregular.cpp: // num_self = # of datums I copy to self -irregular.cpp: // to balance pattern of send messages: -irregular.cpp: // each proc begins with iproc > me, continues until iproc = me -irregular.cpp: // reset work1 to store which send message each proc corresponds to -irregular.cpp: // work2 = offsets into index_send for each proc I send to -irregular.cpp: // m = ptr into index_self -irregular.cpp: // index_send = list of which datums to send to each proc -irregular.cpp: // 1st N1 values are datum indices for 1st proc, -irregular.cpp: // next N2 values are datum indices for 2nd proc, etc -irregular.cpp: // index_self = list of which datums to copy to self -irregular.cpp: // tell receivers how much data I send -irregular.cpp: // sendmax_proc = largest # of datums I send in a single message -irregular.cpp: MPI_Request tmpReq; // Use non-blocking send to avoid possible deadlock -irregular.cpp: MPI_Request_free(&tmpReq); // the MPI_Barrier below marks completion -irregular.cpp: // receive incoming messages -irregular.cpp: // proc_recv = procs I recv from -irregular.cpp: // num_recv = total size of message each proc sends me -irregular.cpp: // nrecvdatum = total size of data I recv -irregular.cpp: // sort proc_recv and num_recv by proc ID if requested -irregular.cpp: // useful for debugging to insure reproducible ordering of received datums -irregular.cpp: // barrier to insure all MPI_ANY_SOURCE messages are received -irregular.cpp: // else another proc could proceed to exchange_data() and send to me -irregular.cpp: // return # of datums I will receive -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp: // post all receives, starting after self copies -irregular.cpp: // reallocate buf for largest send if necessary -irregular.cpp: // send each message -irregular.cpp: // pack buf with list of datums -irregular.cpp: // m = index of datum in sendbuf -irregular.cpp: // copy datums to self, put at beginning of recvbuf -irregular.cpp: // wait on all incoming messages -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp: if flag = 0, don't need to realloc with copy, just free/malloc -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp: free/malloc the size of the recv buffer as needed with BUFFACTOR -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp:/* ---------------------------------------------------------------------- -irregular.cpp:------------------------------------------------------------------------- */ -irregular.cpp: bytes += maxsend*sizeof(double); // buf_send -irregular.cpp: bytes += maxrecv*sizeof(double); // buf_recv -irregular.cpp: bytes += maxdbuf*sizeof(double); // dbuf -irregular.cpp: bytes += maxbuf; // buf -irregular.cpp: bytes += 2*maxlocal*sizeof(int); // mproclist,msizes -irregular.cpp: bytes += 2*nprocs*sizeof(int); // work1,work2 -kspace.cpp:/* ---------------------------------------------------------------------- -kspace.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -kspace.cpp: http://lammps.sandia.gov, Sandia National Laboratories -kspace.cpp:------------------------------------------------------------------------- */ -kspace.cpp:/* ---------------------------------------------------------------------- */ -kspace.cpp: // default to using MPI collectives for FFT/remap only on IBM BlueGene -kspace.cpp: (force->qelectron * force->qelectron) / -kspace.cpp: gcons[2][0] = 15.0 / 8.0; -kspace.cpp: gcons[2][1] = -5.0 / 4.0; -kspace.cpp: gcons[2][2] = 3.0 / 8.0; -kspace.cpp: gcons[3][0] = 35.0 / 16.0; -kspace.cpp: gcons[3][1] = -35.0 / 16.0; -kspace.cpp: gcons[3][2] = 21.0 / 16.0; -kspace.cpp: gcons[3][3] = -5.0 / 16.0; -kspace.cpp: gcons[4][0] = 315.0 / 128.0; -kspace.cpp: gcons[4][1] = -105.0 / 32.0; -kspace.cpp: gcons[4][2] = 189.0 / 64.0; -kspace.cpp: gcons[4][3] = -45.0 / 32.0; -kspace.cpp: gcons[4][4] = 35.0 / 128.0; -kspace.cpp: gcons[5][0] = 693.0 / 256.0; -kspace.cpp: gcons[5][1] = -1155.0 / 256.0; -kspace.cpp: gcons[5][2] = 693.0 / 128.0; -kspace.cpp: gcons[5][3] = -495.0 / 128.0; -kspace.cpp: gcons[5][4] = 385.0 / 256.0; -kspace.cpp: gcons[5][5] = -63.0 / 256.0; -kspace.cpp: gcons[6][0] = 3003.0 / 1024.0; -kspace.cpp: gcons[6][1] = -3003.0 / 512.0; -kspace.cpp: gcons[6][2] = 9009.0 / 1024.0; -kspace.cpp: gcons[6][3] = -2145.0 / 256.0; -kspace.cpp: gcons[6][4] = 5005.0 / 1024.0; -kspace.cpp: gcons[6][5] = -819.0 / 512.0; -kspace.cpp: gcons[6][6] = 231.0 / 1024.0; -kspace.cpp: dgcons[2][0] = -5.0 / 2.0; -kspace.cpp: dgcons[2][1] = 3.0 / 2.0; -kspace.cpp: dgcons[3][0] = -35.0 / 8.0; -kspace.cpp: dgcons[3][1] = 21.0 / 4.0; -kspace.cpp: dgcons[3][2] = -15.0 / 8.0; -kspace.cpp: dgcons[4][0] = -105.0 / 16.0; -kspace.cpp: dgcons[4][1] = 189.0 / 16.0; -kspace.cpp: dgcons[4][2] = -135.0 / 16.0; -kspace.cpp: dgcons[4][3] = 35.0 / 16.0; -kspace.cpp: dgcons[5][0] = -1155.0 / 128.0; -kspace.cpp: dgcons[5][1] = 693.0 / 32.0; -kspace.cpp: dgcons[5][2] = -1485.0 / 64.0; -kspace.cpp: dgcons[5][3] = 385.0 / 32.0; -kspace.cpp: dgcons[5][4] = -315.0 / 128.0; -kspace.cpp: dgcons[6][0] = -3003.0 / 256.0; -kspace.cpp: dgcons[6][1] = 9009.0 / 256.0; -kspace.cpp: dgcons[6][2] = -6435.0 / 128.0; -kspace.cpp: dgcons[6][3] = 5005.0 / 128.0; -kspace.cpp: dgcons[6][4] = -4095.0 / 256.0; -kspace.cpp: dgcons[6][5] = 693.0 / 256.0; -kspace.cpp:/* ---------------------------------------------------------------------- */ -kspace.cpp:/* ---------------------------------------------------------------------- */ -kspace.cpp:/* ---------------------------------------------------------------------- */ -kspace.cpp:/* ---------------------------------------------------------------------- -kspace.cpp:------------------------------------------------------------------------- */ -kspace.cpp:/* ---------------------------------------------------------------------- -kspace.cpp:------------------------------------------------------------------------- */ -kspace.cpp: eflag_atom = eflag / 2; -kspace.cpp: vflag_atom = vflag / 4; -kspace.cpp: // reallocate per-atom arrays if necessary -kspace.cpp: // zero accumulators -kspace.cpp:/* ---------------------------------------------------------------------- -kspace.cpp: compute qsum,qsqsum,q2 and give error/warning if not charge neutral -kspace.cpp:------------------------------------------------------------------------- */ -kspace.cpp: // not yet sure of the correction needed for non-neutral systems -kspace.cpp: // so issue warning or error -kspace.cpp:/* ---------------------------------------------------------------------- -kspace.cpp:------------------------------------------------------------------------- */ -kspace.cpp:/* ---------------------------------------------------------------------- -kspace.cpp:------------------------------------------------------------------------- */ -kspace.cpp:/* ---------------------------------------------------------------------- -kspace.cpp:------------------------------------------------------------------------- */ -kspace.cpp:/* ---------------------------------------------------------------------- -kspace.cpp:------------------------------------------------------------------------- */ -kspace.cpp:/* ---------------------------------------------------------------------- -kspace.cpp: see http://www.loria.fr/~shornus/ellipsoid-bbox.html and -kspace.cpp: http://yiningkarlli.blogspot.com/2013/02/ -kspace.cpp:------------------------------------------------------------------------- */ -kspace.cpp: xy*xy*yz*yz)/(lx*ly*lz); -kspace.cpp: b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz); -kspace.cpp: b[2] = r/lz; -kspace.cpp:/* ---------------------------------------------------------------------- -kspace.cpp:------------------------------------------------------------------------- */ -kspace.cpp: } else if (strcmp(arg[iarg],"mesh/disp") == 0) { -kspace.cpp: } else if (strcmp(arg[iarg],"order/disp") == 0) { -kspace.cpp: } else if (strcmp(arg[iarg],"gewald/disp") == 0) { -kspace.cpp: } else if (strcmp(arg[iarg],"cutoff/adjust") == 0) { -kspace.cpp: } else if (strcmp(arg[iarg],"kmax/ewald") == 0) { -kspace.cpp: error->all(FLERR,"Bad kspace_modify kmax/ewald parameter"); -kspace.cpp: } else if (strcmp(arg[iarg],"mix/disp") == 0) { -kspace.cpp: } else if (strcmp(arg[iarg],"force/disp/real") == 0) { -kspace.cpp: } else if (strcmp(arg[iarg],"force/disp/kspace") == 0) { -kspace.cpp: } else if (strcmp(arg[iarg],"pressure/scalar") == 0) { -kspace.cpp: } else if (strcmp(arg[iarg],"disp/auto") == 0) { -kspace.cpp:/* ---------------------------------------------------------------------- */ -lammps.cpp:/* ---------------------------------------------------------------------- -lammps.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -lammps.cpp: http://lammps.sandia.gov, Sandia National Laboratories -lammps.cpp:------------------------------------------------------------------------- */ -lammps.cpp:/* ---------------------------------------------------------------------- -lammps.cpp:------------------------------------------------------------------------- */ -lammps.cpp: // parse input switches -lammps.cpp: // delimit any extra args for the Kokkos instantiation -lammps.cpp: // delimit args for package command invocation -lammps.cpp: // any package arg with leading "-" will be followed by numeric digit -lammps.cpp: // hybrid option to set fall-back for suffix2 -lammps.cpp: // check for restart remap flag -lammps.cpp: // delimit any extra args for the write_data command -lammps.cpp: // if no partition command-line switch, universe is one world with all procs -lammps.cpp: // sum of procs in all worlds must equal total # of procs -lammps.cpp: // universe cannot use stdin for input file -lammps.cpp: // if no partition command-line switch, cannot use -pscreen option -lammps.cpp: // if no partition command-line switch, cannot use -plog option -lammps.cpp: // set universe screen and logfile -lammps.cpp: // make universe and single world the same, since no partition switch -lammps.cpp: // world inherits settings from universe -lammps.cpp: // set world screen, logfile, communicator, infile -lammps.cpp: // open input script if from file -lammps.cpp: // universe is one or more worlds, as setup by partition switch -lammps.cpp: // split universe communicator into separate world communicators -lammps.cpp: // set world screen, logfile, communicator, infile -lammps.cpp: // open input script -lammps.cpp: // screen and logfile messages for universe and world -lammps.cpp: // check consistency of datatype settings in lmptype.h -lammps.cpp: // create Kokkos class if KOKKOS installed, unless explicitly switched off -lammps.cpp: // instantiation creates dummy Kokkos class if KOKKOS is not installed -lammps.cpp: // add args between kkfirst and kklast to Kokkos instantiation -lammps.cpp: // allocate CiteMe class if enabled -lammps.cpp: // allocate input class now that MPI is fully setup -lammps.cpp: // copy package cmdline arguments -lammps.cpp: // allocate top-level classes -lammps.cpp: // if helpflag set, print help and quit with "success" status -lammps.cpp: // if restartflag set, invoke 2 commands and quit -lammps.cpp: // add args between wdfirst and wdlast to write_data command -lammps.cpp: // also add "noinit" to prevent write_data from doing system init -lammps.cpp:/* ---------------------------------------------------------------------- -lammps.cpp:------------------------------------------------------------------------- */ -lammps.cpp: totalclock = (totalclock - seconds) / 60.0; -lammps.cpp: int hours = (totalclock - minutes) / 60.0; -lammps.cpp:/* ---------------------------------------------------------------------- -lammps.cpp:------------------------------------------------------------------------- */ -lammps.cpp: force = NULL; // Domain->Lattice checks if Force exists -lammps.cpp: // Comm class must be created before Atom class -lammps.cpp: // so that nthreads is defined when create_avec invokes grow() -lammps.cpp: atom->create_avec("atomic/kk",0,NULL,1); -lammps.cpp: force = new Force(this); // must be after group, to create temperature -lammps.cpp: output = new Output(this); // must be after group, so "all" exists -lammps.cpp: // must be after modify so can create Computes -lammps.cpp: update = new Update(this); // must be after output, force, neighbor -lammps.cpp:/* ---------------------------------------------------------------------- -lammps.cpp:------------------------------------------------------------------------- */ -lammps.cpp: // default package command triggered by "-k on" -lammps.cpp: // suffix will always be set if suffix_enable = 1 -lammps.cpp: // check that KOKKOS package classes were instantiated -lammps.cpp: // check that GPU, INTEL, USER-OMP fixes were compiled with LAMMPS -lammps.cpp: // invoke any command-line package commands -lammps.cpp:/* ---------------------------------------------------------------------- -lammps.cpp:------------------------------------------------------------------------- */ -lammps.cpp: force->init(); // pair must come after update due to minimizer -lammps.cpp: atom->init(); // atom must come after force and domain -lammps.cpp: // atom deletes extra array -lammps.cpp: // used by fix shear_history::unpack_restart() -lammps.cpp: // when force->pair->gran_history creates fix -lammps.cpp: // atom_vec init uses deform_vremap -lammps.cpp: modify->init(); // modify must come after update, force, atom, domain -lammps.cpp: neighbor->init(); // neighbor must come after force, modify -lammps.cpp: comm->init(); // comm must come after force, modify, neighbor, atom -lammps.cpp: output->init(); // output must come after domain, force, modify -lammps.cpp:/* ---------------------------------------------------------------------- -lammps.cpp:------------------------------------------------------------------------- */ -lammps.cpp: delete modify; // modify must come after output, force, update -lammps.cpp: // since they delete fixes -lammps.cpp: delete domain; // domain must come after modify -lammps.cpp: // since fix destructors access domain -lammps.cpp: delete atom; // atom must come after modify, neighbor -lammps.cpp: // since fixes delete callbacks in atom -lammps.cpp:/* ---------------------------------------------------------------------- -lammps.cpp:------------------------------------------------------------------------- */ -lammps.cpp: // if output is "stdout", use a pipe to a pager for paged output. -lammps.cpp: // this will avoid the most important help text to rush past the -lammps.cpp: // user. scrollback buffers are often not large enough. this is most -lammps.cpp: // beneficial to windows users, who are not used to command line. -lammps.cpp: // reset to original state, if pipe command failed -lammps.cpp: // general help message about command line and flags -lammps.cpp: "\nLarge-scale Atomic/Molecular Massively Parallel Simulator - " -lammps.cpp: "-echo none/screen/log/both : echoing of input script (-e)\n" -lammps.cpp: "-kokkos on/off ... : turn KOKKOS mode on or off (-k)\n" -lammps.cpp: "-log none/filename : where to send log output (-l)\n" -lammps.cpp: "-screen none/filename : where to send screen output (-sc)\n" -lammps.cpp: "-suffix gpu/intel/opt/omp : style suffix to apply (-sf)\n" -lammps.cpp: // close pipe to pager, if active -lammps.cpp:/* ---------------------------------------------------------------------- -lammps.cpp:------------------------------------------------------------------------- */ -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -lattice.cpp: http://lammps.sandia.gov, Sandia National Laboratories -lattice.cpp:------------------------------------------------------------------------- */ -lattice.cpp:/* ---------------------------------------------------------------------- */ -lattice.cpp: // parse style arg -lattice.cpp: // Domain creates a default lattice of style "none" -lattice.cpp: // before Force class is instantiated, just use atof() in that case -lattice.cpp: // check that lattice matches dimension -lattice.cpp: // style CUSTOM can be either 2d or 3d -lattice.cpp: // scale = conversion factor between lattice and box units -lattice.cpp: // set basis atoms for each style -lattice.cpp: // x,y,z = fractional coords within unit cell -lattice.cpp: // style CUSTOM will be defined by optional args -lattice.cpp: add_basis(0.5,5.0/6.0,0.5); -lattice.cpp: add_basis(0.0,1.0/3.0,0.5); -lattice.cpp: // set defaults for optional args -lattice.cpp: a3[2] = sqrt(8.0/3.0); -lattice.cpp: // process optional args -lattice.cpp: // check settings for errors -lattice.cpp: // reset scale for LJ units (input scale is rho*) -lattice.cpp: // scale = (Nbasis/(Vprimitive * rho*)) ^ (1/dim) -lattice.cpp: scale = pow(nbasis/volume/scale,1.0/dimension); -lattice.cpp: // initialize lattice <-> box transformation matrices -lattice.cpp: // convert 8 corners of primitive unit cell from lattice coords to box coords -lattice.cpp: // min to max = bounding box around the pts in box space -lattice.cpp: // xlattice,ylattice,zlattice = extent of bbox in box space -lattice.cpp: // set xlattice,ylattice,zlattice to 0.0 initially -lattice.cpp: // since bbox uses them to shift origin (irrelevant for this computation) -lattice.cpp: // print lattice spacings -lattice.cpp:/* ---------------------------------------------------------------------- */ -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp:------------------------------------------------------------------------- */ -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp:------------------------------------------------------------------------- */ -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp:------------------------------------------------------------------------- */ -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp:------------------------------------------------------------------------- */ -lattice.cpp: // primitive = 3x3 matrix with primitive vectors as columns -lattice.cpp: // priminv = inverse of primitive -lattice.cpp: primitive[1][2]*primitive[2][1]) / determinant; -lattice.cpp: primitive[1][0]*primitive[2][2]) / determinant; -lattice.cpp: primitive[1][1]*primitive[2][0]) / determinant; -lattice.cpp: primitive[0][1]*primitive[2][2]) / determinant; -lattice.cpp: primitive[0][2]*primitive[2][0]) / determinant; -lattice.cpp: primitive[0][0]*primitive[2][1]) / determinant; -lattice.cpp: primitive[0][2]*primitive[1][1]) / determinant; -lattice.cpp: primitive[0][0]*primitive[1][2]) / determinant; -lattice.cpp: primitive[0][1]*primitive[1][0]) / determinant; -lattice.cpp: // rotaterow = 3x3 matrix with normalized orient vectors as rows -lattice.cpp: rotaterow[0][0] = orientx[0] / length; -lattice.cpp: rotaterow[0][1] = orientx[1] / length; -lattice.cpp: rotaterow[0][2] = orientx[2] / length; -lattice.cpp: rotaterow[1][0] = orienty[0] / length; -lattice.cpp: rotaterow[1][1] = orienty[1] / length; -lattice.cpp: rotaterow[1][2] = orienty[2] / length; -lattice.cpp: rotaterow[2][0] = orientz[0] / length; -lattice.cpp: rotaterow[2][1] = orientz[1] / length; -lattice.cpp: rotaterow[2][2] = orientz[2] / length; -lattice.cpp: // rotatecol = 3x3 matrix with normalized orient vectors as columns -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp:------------------------------------------------------------------------- */ -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp: transformation: xyz_latt = P_inv * 1/scale * Rotate_col * (xyz_box - offset) -lattice.cpp:------------------------------------------------------------------------- */ -lattice.cpp: x1 /= scale; -lattice.cpp: y1 /= scale; -lattice.cpp: z1 /= scale; -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp:------------------------------------------------------------------------- */ -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp:------------------------------------------------------------------------- */ -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp:------------------------------------------------------------------------- */ -lattice.cpp:/* ---------------------------------------------------------------------- -lattice.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -library.cpp: http://lammps.sandia.gov, Sandia National Laboratories -library.cpp:------------------------------------------------------------------------- */ -library.cpp:// C or Fortran style library interface to LAMMPS -library.cpp:// customize by adding new LAMMPS-specific functions -library.cpp:// ---------------------------------------------------------------------- -library.cpp:// utility macros -library.cpp:// ---------------------------------------------------------------------- -library.cpp:/* ---------------------------------------------------------------------- -library.cpp: // code paths which might throw exception -library.cpp:------------------------------------------------------------------------- */ -library.cpp:// ---------------------------------------------------------------------- -library.cpp:// helper functions, not in library API -library.cpp:// ---------------------------------------------------------------------- -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:// ---------------------------------------------------------------------- -library.cpp:// library API functions to create/destroy an instance of LAMMPS -library.cpp:// and communicate commands to it -library.cpp:// ---------------------------------------------------------------------- -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp: char *str = (char *) lmp->memory->smalloc(n,"lib/commands/list:str"); -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp: // make copy of str so can strtok() it -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:// ---------------------------------------------------------------------- -library.cpp:// library API functions to extract info from LAMMPS or set info in LAMMPS -library.cpp:// ---------------------------------------------------------------------- -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp: // update->atime can be referenced as a pointer -library.cpp: // thermo "timer" data cannot be, since it is computed on request -library.cpp: // lammps_get_thermo() can access all thermo keywords by value -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp: returns a NULL if id is not recognized or style/type not supported -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp: returns a NULL if id is not recognized or style/type not supported -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp: // error if tags are not defined or not consecutive -library.cpp: // copy = Natom length vector of per-atom values -library.cpp: // use atom ID to insert each atom's values into copy -library.cpp: // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID -library.cpp: lmp->memory->create(copy,count*natoms,"lib/gather:copy"); -library.cpp: lmp->memory->create(copy,count*natoms,"lib/gather:copy"); -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp: // error if tags are not defined or not consecutive or no atom map -library.cpp: // copy = Natom length vector of per-atom values -library.cpp: // use atom ID to insert each atom's values into copy -library.cpp: // MPI_Allreduce with MPI_SUM to merge into data, ordered by atom ID -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp: // error if box does not exist or tags not defined -library.cpp: // loop over N atoms of entire system -library.cpp: // if this proc owns it based on coords, invoke create_atom() -library.cpp: // optionally set atom tags and velocities -library.cpp: // need to reset atom->natoms inside LAMMPS -library.cpp: // init per-atom fix/compute/variable values for created atoms -library.cpp: // if global map exists, reset it -library.cpp: // invoke map_init() b/c atom count has grown -library.cpp: // warn if new natoms is not correct -library.cpp:// ---------------------------------------------------------------------- -library.cpp:// library API functions for error handling -library.cpp:// ---------------------------------------------------------------------- -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -library.cpp:/* ---------------------------------------------------------------------- -library.cpp:------------------------------------------------------------------------- */ -main.cpp:/* ---------------------------------------------------------------------- -main.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -main.cpp: http://lammps.sandia.gov, Sandia National Laboratories -main.cpp:------------------------------------------------------------------------- */ -main.cpp:/* ---------------------------------------------------------------------- -main.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -math_extra.cpp: http://lammps.sandia.gov, Sandia National Laboratories -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp: // create augmented matrix for pivoting -math_extra.cpp: double m = aug[j][i]/aug[i][i]; -math_extra.cpp: // back substitution -math_extra.cpp: ans[2] = aug[2][3]/aug[2][2]; -math_extra.cpp: ans[i] = (aug[i][3]-sumax) / aug[i][i]; -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp: if (iter < 4) tresh = 0.2*sm/(3*3); -math_extra.cpp: if (fabs(h)+g == fabs(h)) t = (matrix[i][j])/h; -math_extra.cpp: theta = 0.5*h/(matrix[i][j]); -math_extra.cpp: t = 1.0/(fabs(theta)+sqrt(1.0+theta*theta)); -math_extra.cpp: c = 1.0/sqrt(1.0+t*t); -math_extra.cpp: tau = s/(1.0+c); -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp: also returns updated omega at 1/2 step -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp: // full update from dq/dt = 1/2 w q -math_extra.cpp: // 1st half update from dq/dt = 1/2 w q -math_extra.cpp: // re-compute omega at 1/2 step from m at 1/2 step and q at 1/2 step -math_extra.cpp: // recompute wq -math_extra.cpp: // 2nd half update from dq/dt = 1/2 w q -math_extra.cpp: // corrected Richardson update -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp: // apply permuation operator on p and q, get kp and kq -math_extra.cpp: // obtain phi, cosines and sines -math_extra.cpp: else phi /= 4.0 * inertia[k-1]; -math_extra.cpp: // advance p and q -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp: wbody = Mbody / Idiag -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp: else wbody[0] = (m[0]*ex[0] + m[1]*ex[1] + m[2]*ex[2]) / idiag[0]; -math_extra.cpp: else wbody[1] = (m[0]*ey[0] + m[1]*ey[1] + m[2]*ey[2]) / idiag[1]; -math_extra.cpp: else wbody[2] = (m[0]*ez[0] + m[1]*ez[1] + m[2]*ez[2]) / idiag[2]; -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp: else wbody[0] /= moments[0]; -math_extra.cpp: else wbody[1] /= moments[1]; -math_extra.cpp: else wbody[2] /= moments[2]; -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp: // squares of quaternion components -math_extra.cpp: // some component must be greater than 1/4 since they sum to 1 -math_extra.cpp: // compute other components from it -math_extra.cpp: q[1] = (ey[2] - ez[1]) / (4.0*q[0]); -math_extra.cpp: q[2] = (ez[0] - ex[2]) / (4.0*q[0]); -math_extra.cpp: q[3] = (ex[1] - ey[0]) / (4.0*q[0]); -math_extra.cpp: q[0] = (ey[2] - ez[1]) / (4.0*q[1]); -math_extra.cpp: q[2] = (ey[0] + ex[1]) / (4.0*q[1]); -math_extra.cpp: q[3] = (ex[2] + ez[0]) / (4.0*q[1]); -math_extra.cpp: q[0] = (ez[0] - ex[2]) / (4.0*q[2]); -math_extra.cpp: q[1] = (ey[0] + ex[1]) / (4.0*q[2]); -math_extra.cpp: q[3] = (ez[1] + ey[2]) / (4.0*q[2]); -math_extra.cpp: q[0] = (ex[1] - ey[0]) / (4.0*q[3]); -math_extra.cpp: q[1] = (ez[0] + ex[2]) / (4.0*q[3]); -math_extra.cpp: q[2] = (ez[1] + ey[2]) / (4.0*q[3]); -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp: idiag[1] = 1.0/12.0 * mass * length*length; -math_extra.cpp: idiag[2] = 1.0/12.0 * mass * length*length; -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp: from http://en.wikipedia.org/wiki/Inertia_tensor_of_triangle -math_extra.cpp: inertia tensor = a/24 (v0^2 + v1^2 + v2^2 + (v0+v1+v2)^2) I - a Vt S V -math_extra.cpp: S = 1/24 [2 1 1] -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp: double inv24 = mass/24.0; -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp:------------------------------------------------------------------------- */ -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp: ------------------------------------------------------------------------- */ -math_extra.cpp: const double cosAngle = (1.0 - angleSq * 0.25) / (1.0 + angleSq * 0.25); -math_extra.cpp: const double sinAngle = angle / (1.0 + angleSq * 0.25); -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp: ------------------------------------------------------------------------- */ -math_extra.cpp: const double cosAngle = (1.0 - angleSq * 0.25) / (1.0 + angleSq * 0.25); -math_extra.cpp: const double sinAngle = angle / (1.0 + angleSq * 0.25); -math_extra.cpp:/* ---------------------------------------------------------------------- -math_extra.cpp: ------------------------------------------------------------------------- */ -math_extra.cpp: const double cosAngle = (1.0 - angleSq * 0.25) / (1.0 + angleSq * 0.25); -math_extra.cpp: const double sinAngle = angle / (1.0 + angleSq * 0.25); -math_extra.cpp:/* ---------------------------------------------------------------------- */ -math_special.cpp:/* Library libcerf: -math_special.cpp: * distribute, sublicense, and/or sell copies of the Software, and to -math_special.cpp: * http://apps.jcns.fz-juelich.de/libcerf -math_special.cpp: * ../CHANGELOG -math_special.cpp: */ -math_special.cpp:/******************************************************************************/ -math_special.cpp:/* Lookup-table for Chebyshev polynomials for smaller |x| */ -math_special.cpp:/******************************************************************************/ -math_special.cpp: // Steven G. Johnson, October 2012. -math_special.cpp: // Given y100=100*y, where y = 4/(4+x) for x >= 0, compute erfc(x). -math_special.cpp: // Uses a look-up table of 100 different Chebyshev polynomials -math_special.cpp: // for y intervals [0,0.01], [0.01,0.02], ...., [0.99,1], generated -math_special.cpp: // with the help of Maple and a little shell script. This allows -math_special.cpp: // the Chebyshev polynomials to be of significantly lower degree (about 1/4) -math_special.cpp: // compared to fitting the whole [0,1] interval with a single polynomial. -math_special.cpp: /* we only get here if y = 1, i.e. |x| < 4*eps, in which case -math_special.cpp: * erfcx is within 1e-15 of 1.. */ -math_special.cpp:} /* erfcx_y100 */ -math_special.cpp:/* optimizer friendly implementation of exp2(x). -math_special.cpp: */ -math_special.cpp:/* IEEE 754 double precision floating point data manipulation */ -math_special.cpp:/* 1.00000000000000000000e0, */ -math_special.cpp: x = 1.0 + 2.0*(px/(qx-px)); -memory.cpp:/* ---------------------------------------------------------------------- -memory.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -memory.cpp: http://lammps.sandia.gov, Sandia National Laboratories -memory.cpp:------------------------------------------------------------------------- */ -memory.cpp:#include "tbb/scalable_allocator.h" -memory.cpp:/* ---------------------------------------------------------------------- */ -memory.cpp:/* ---------------------------------------------------------------------- -memory.cpp:------------------------------------------------------------------------- */ -memory.cpp:/* ---------------------------------------------------------------------- -memory.cpp:------------------------------------------------------------------------- */ -memory.cpp:/* ---------------------------------------------------------------------- -memory.cpp:------------------------------------------------------------------------- */ -memory.cpp:/* ---------------------------------------------------------------------- -memory.cpp: erroneous usage of templated create/grow functions -memory.cpp:------------------------------------------------------------------------- */ -memory.cpp: sprintf(str,"Cannot create/grow a vector/array of pointers for %s",name); -min_cg.cpp:/* ---------------------------------------------------------------------- -min_cg.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -min_cg.cpp: http://lammps.sandia.gov, Sandia National Laboratories -min_cg.cpp:------------------------------------------------------------------------- */ -min_cg.cpp:// EPS_ENERGY = minimum normalization for energy tolerance -min_cg.cpp:/* ---------------------------------------------------------------------- */ -min_cg.cpp:/* ---------------------------------------------------------------------- -min_cg.cpp:------------------------------------------------------------------------- */ -min_cg.cpp: // nlimit = max # of CG iterations before restarting -min_cg.cpp: // set to ndoftotal unless too big -min_cg.cpp: // initialize working vectors -min_cg.cpp: // line minimization along direction h from current atom->x -min_cg.cpp: // function evaluation criterion -min_cg.cpp: // energy tolerance criterion -min_cg.cpp: // force tolerance criterion -min_cg.cpp: // update new search direction h from new f = -Grad(x) and old g -min_cg.cpp: // this is Polak-Ribieri formulation -min_cg.cpp: // beta = dotall[0]/gg would be Fletcher-Reeves -min_cg.cpp: // reinitialize CG every ndof iterations by setting beta = 0.0 -min_cg.cpp: beta = MAX(0.0,(dotall[0] - dotall[1])/gg); -min_cg.cpp: // reinitialize CG if new search direction h is not downhill -min_cg.cpp: // output for thermo, dump, restart files -min.cpp:/* ---------------------------------------------------------------------- -min.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -min.cpp: http://lammps.sandia.gov, Sandia National Laboratories -min.cpp:------------------------------------------------------------------------- */ -min.cpp:/* ---------------------------------------------------------------------- -min.cpp: JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg -min.cpp:------------------------------------------------------------------------- */ -min.cpp:/* ---------------------------------------------------------------------- */ -min.cpp:/* ---------------------------------------------------------------------- */ -min.cpp:/* ---------------------------------------------------------------------- */ -min.cpp: // create fix needed for storing atom-based quantities -min.cpp: // will delete it at end of run -min.cpp: // clear out extra global and per-atom dof -min.cpp: // will receive requests for new per-atom dof during pair init() -min.cpp: // can then add vectors to fix_minimize in setup() -min.cpp: // virial_style: -min.cpp: // 1 if computed explicitly by pair->compute via sum over pair interactions -min.cpp: // 2 if computed implicitly by pair->virial_compute via sum over ghost atoms -min.cpp: // setup lists of computes for global and per-atom PE and pressure -min.cpp: // detect if fix omp is present for clearing force arrays -min.cpp: // set flags for arrays to clear in force_clear() -min.cpp: // allow pair and Kspace compute() to be turned off via modify flags -min.cpp: // orthogonal vs triclinic simulation box -min.cpp: // reset reneighboring criteria if necessary -min.cpp:/* ---------------------------------------------------------------------- -min.cpp:------------------------------------------------------------------------- */ -min.cpp: // setup extra global dof due to fixes -min.cpp: // cannot be done in init() b/c update init() is before modify init() -min.cpp: // compute for potential energy -min.cpp: // style-specific setup does two tasks -min.cpp: // setup extra global dof vectors -min.cpp: // setup extra per-atom dof vectors due to requests from Pair classes -min.cpp: // cannot be done in init() b/c update init() is before modify/pair init() -min.cpp: // ndoftotal = total dof for entire minimization problem -min.cpp: // dof for atoms, extra per-atom, extra global -min.cpp: // setup domain, communication and neighboring -min.cpp: // acquire ghosts -min.cpp: // build neighbor lists -min.cpp: // remove these restriction eventually -min.cpp: "Cannot use a damped dynamics min style with fix box/relax"); -min.cpp: error->all(FLERR, "Cannot use hftn min style with fix box/relax"); -min.cpp: // atoms may have migrated in comm->exchange() -min.cpp: // compute all forces -min.cpp: // update per-atom minimization variables stored by pair styles -min.cpp: // stats for initial thermo output -min.cpp: if (output->thermo->normflag) ecurrent /= atom->natoms; -min.cpp:/* ---------------------------------------------------------------------- -min.cpp:------------------------------------------------------------------------- */ -min.cpp: // setup domain, communication and neighboring -min.cpp: // acquire ghosts -min.cpp: // build neighbor lists -min.cpp: // atoms may have migrated in comm->exchange() -min.cpp: // compute all forces -min.cpp: // update per-atom minimization variables stored by pair styles -min.cpp: // stats for Finish to print -min.cpp: if (output->thermo->normflag) ecurrent /= atom->natoms; -min.cpp:/* ---------------------------------------------------------------------- -min.cpp:------------------------------------------------------------------------- */ -min.cpp: // minimizer iterations -min.cpp: // if early exit from iterate loop: -min.cpp: // set update->nsteps to niter for Finish stats to print -min.cpp: // set output->next values to this timestep -min.cpp: // call energy_force() to insure vflag is set when forces computed -min.cpp: // output->write does final output for thermo, dump, restart files -min.cpp: // add ntimestep to all computes that store invocation times -min.cpp: // since are hardwiring call to thermo/dumps and computes may not be ready -min.cpp:/* ---------------------------------------------------------------------- */ -min.cpp: // stats for Finish to print -min.cpp: // reset reneighboring criteria -min.cpp: // delete fix at end of run, so its atom arrays won't persist -min.cpp:/* ---------------------------------------------------------------------- -min.cpp:------------------------------------------------------------------------- */ -min.cpp: // check for reneighboring -min.cpp: // always communicate since minimizer moved atoms -min.cpp: // update per-atom minimization variables stored by pair styles -min.cpp: // fixes that affect minimization -min.cpp: // compute potential energy of system -min.cpp: // normalize if thermo PE does -min.cpp: if (output->thermo->normflag) energy /= atom->natoms; -min.cpp: // if reneighbored, atoms migrated -min.cpp: // if resetflag = 1, update x0 of atoms crossing PBC -min.cpp: // reset vectors used by lo-level minimizer -min.cpp:/* ---------------------------------------------------------------------- -min.cpp:------------------------------------------------------------------------- */ -min.cpp: // clear global force array -min.cpp: // if either newton flag is set, also include ghosts -min.cpp:/* ---------------------------------------------------------------------- -min.cpp:------------------------------------------------------------------------- */ -min.cpp:/* ---------------------------------------------------------------------- */ -min.cpp:/* ---------------------------------------------------------------------- -min.cpp:------------------------------------------------------------------------- */ -min.cpp:/* ---------------------------------------------------------------------- -min.cpp: eflag/vflag based on computes that need info on this ntimestep -min.cpp:------------------------------------------------------------------------- */ -min.cpp:/* ---------------------------------------------------------------------- -min.cpp:------------------------------------------------------------------------- */ -min.cpp:/* ---------------------------------------------------------------------- -min.cpp:------------------------------------------------------------------------- */ -min.cpp:/* ---------------------------------------------------------------------- -min.cpp:------------------------------------------------------------------------- */ -min_fire.cpp:/* ---------------------------------------------------------------------- -min_fire.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -min_fire.cpp: http://lammps.sandia.gov, Sandia National Laboratories -min_fire.cpp:------------------------------------------------------------------------- */ -min_fire.cpp:// EPS_ENERGY = minimum normalization for energy tolerance -min_fire.cpp:/* ---------------------------------------------------------------------- */ -min_fire.cpp:/* ---------------------------------------------------------------------- */ -min_fire.cpp:/* ---------------------------------------------------------------------- */ -min_fire.cpp:/* ---------------------------------------------------------------------- -min_fire.cpp:------------------------------------------------------------------------- */ -min_fire.cpp: // atomic dof -min_fire.cpp:/* ---------------------------------------------------------------------- */ -min_fire.cpp: // vdotfall = v dot f -min_fire.cpp: // sum vdotf over replicas, if necessary -min_fire.cpp: // this communicator would be invalid for multiprocess replicas -min_fire.cpp: // if (v dot f) > 0: -min_fire.cpp: // v = (1-alpha) v + alpha |v| Fhat -min_fire.cpp: // |v| = length of v, Fhat = unit f -min_fire.cpp: // if more than DELAYSTEP since v dot f was negative: -min_fire.cpp: // increase timestep and decrease alpha -min_fire.cpp: // sum vdotv over replicas, if necessary -min_fire.cpp: // this communicator would be invalid for multiprocess replicas -min_fire.cpp: // sum fdotf over replicas, if necessary -min_fire.cpp: // this communicator would be invalid for multiprocess replicas -min_fire.cpp: else scale2 = alpha * sqrt(vdotvall/fdotfall); -min_fire.cpp: // else (v dot f) <= 0: -min_fire.cpp: // decrease timestep, reset alpha, set v = 0 -min_fire.cpp: // limit timestep so no particle moves further than dmax -min_fire.cpp: if (dtvone*vmax > dmax) dtvone = dmax/vmax; -min_fire.cpp: // min dtv over replicas, if necessary -min_fire.cpp: // this communicator would be invalid for multiprocess replicas -min_fire.cpp: // Euler integration step -min_fire.cpp: dtfm = dtf / rmass[i]; -min_fire.cpp: dtfm = dtf / mass[type[i]]; -min_fire.cpp: // energy tolerance criterion -min_fire.cpp: // only check after DELAYSTEP elapsed since velocties reset to 0 -min_fire.cpp: // sync across replicas if running multi-replica minimization -min_fire.cpp: // force tolerance criterion -min_fire.cpp: // sync across replicas if running multi-replica minimization -min_fire.cpp: // output for thermo, dump, restart files -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -min_hftn.cpp: http://lammps.sandia.gov, Sandia National Laboratories -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp://---- CONSTANTS MAP TO stopstrings DECLARED IN Min.run (min.cpp). -min_hftn.cpp:static const int STOP_MAX_ITER = Min::MAXITER; //-- MAX ITERATIONS EXCEEDED -min_hftn.cpp:static const int STOP_MAX_FORCE_EVALS = Min::MAXEVAL; //-- MAX FORCE EVALUATIONS EXCEEDED -min_hftn.cpp:static const int STOP_ENERGY_TOL = Min::ETOL; //-- STEP DID NOT CHANGE ENERGY -min_hftn.cpp:static const int STOP_FORCE_TOL = Min::FTOL; //-- CONVERGED TO DESIRED FORCE TOL -min_hftn.cpp:static const int STOP_TR_TOO_SMALL = Min::TRSMALL; //-- TRUST REGION TOO SMALL -min_hftn.cpp:static const int STOP_ERROR = Min::INTERROR; //-- INTERNAL ERROR -min_hftn.cpp://---- WHEN TESTING ENERGY_TOL, THE ENERGY MAGNITUDE MUST BE AT LEAST THIS BIG. -min_hftn.cpp://---- MACHINE PRECISION IS SOMETIMES DEFINED BY THE C RUNTIME. -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp: //---- ALLOCATE MEMORY FOR ATOMIC DEGREES OF FREEDOM. -min_hftn.cpp: //---- ALLOCATE MEMORY FOR EXTRA GLOBAL DEGREES OF FREEDOM. -min_hftn.cpp: //---- THE FIX MODULE TAKES CARE OF THE FIRST VECTOR, X0 (XK). -min_hftn.cpp: //---- ALLOCATE MEMORY FOR EXTRA PER-ATOM DEGREES OF FREEDOM. -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp: After an energy/force calculation, atoms may migrate from one processor -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp: //---- ATOMIC DEGREES OF FREEDOM. -min_hftn.cpp: //---- EXTRA PER-ATOM DEGREES OF FREEDOM. -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp: //---- TURN THIS ON TO GENERATE AN OPTIMIZATION PROGRESS FILE. -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp: //---- DEFINE OUTPUTS PRINTED BY "Finish". -min_hftn.cpp: //---- SAVE ATOM POSITIONS BEFORE AN ITERATION. -min_hftn.cpp: //---- FIND THE NUMBER OF UNKNOWNS. -min_hftn.cpp: //---- INITIALIZE THE TRUST RADIUS BASED ON THE GRADIENT. -min_hftn.cpp: //---- TRUST RADIUS MUST KEEP STEPS FROM LETTING ATOMS MOVE SO FAR THEY -min_hftn.cpp: //---- VIOLATE PHYSICS OR JUMP BEYOND A PARALLEL PROCESSING DOMAIN. -min_hftn.cpp: //---- LINE SEARCH METHODS DO THIS BY RESTRICTING THE LARGEST CHANGE -min_hftn.cpp: //---- OF ANY ATOM'S COMPONENT TO dmax. AN EXACT CHECK IS MADE LATER, -min_hftn.cpp: //---- BUT THIS GUIDES DETERMINATION OF A MAX TRUST RADIUS. -min_hftn.cpp: //---- CALL THE INNER LOOP TO GET THE NEXT TRUST REGION STEP. -min_hftn.cpp: double dCgForce2StopTol = MIN ((dCurrentForce2 / 2.0), 0.1 / (niter+1)); -min_hftn.cpp: //---- THERE WAS AN ERROR. RESTORE TO LAST ACCEPTED STEP. -min_hftn.cpp: //---- STOP IF THE CURRENT POSITION WAS FOUND TO BE ALREADY GOOD ENOUGH. -min_hftn.cpp: //---- IN THIS CASE THE ENERGY AND FORCES ARE ALREADY COMPUTED. -min_hftn.cpp: //---- COMPUTE THE DIRECTIONAL DERIVATIVE H(x_k) p. -min_hftn.cpp: //---- COMPUTE p^T grad(x_k) AND SAVE IT FOR PRED. -min_hftn.cpp: //---- MOVE TO THE NEW POINT AND EVALUATE ENERGY AND FORCES. -min_hftn.cpp: //---- THIS IS THE PLACE WHERE energy_force IS ALLOWED TO RESET. -min_hftn.cpp: //---- STOP IF THE FORCE TOLERANCE IS MET. -min_hftn.cpp: //---- (IMPLICITLY ACCEPT THE LAST STEP TO THE NEW POINT.) -min_hftn.cpp: //---- STOP IF THE ACTUAL ENERGY REDUCTION IS TINY. -min_hftn.cpp: //---- (IMPLICITLY ACCEPT THE LAST STEP TO THE NEW POINT.) -min_hftn.cpp: //---- COMPUTE THE PREDICTED REDUCTION - p^T grad - 0.5 p^T Hp -min_hftn.cpp: //---- ACCEPT OR REJECT THE STEP PROPOSED BY THE INNER CG LOOP. -min_hftn.cpp: //---- WHEN NEAR A SOLUTION, THE FORCE NORM IS PROBABLY MORE ACCURATE, -min_hftn.cpp: //---- SO DON'T ACCEPT A STEP THAT REDUCES ENERGY SOME TINY AMOUNT -min_hftn.cpp: //---- WHILE INCREASING THE FORCE NORM. -min_hftn.cpp: //---- THE STEP IS ACCEPTED. -min_hftn.cpp: //---- UPDATE THE TRUST REGION BASED ON AGREEMENT BETWEEN -min_hftn.cpp: //---- THE ACTUAL REDUCTION AND THE PREDICTED MODEL REDUCTION. -min_hftn.cpp: //---- DMAX VIOLATIONS TRUNCATE THE CG STEP WITHOUT COMPARISONS; -min_hftn.cpp: //---- BETTER TO ADJUST THE TRUST REGION SO DMAX STOPS HAPPENING. -min_hftn.cpp: //---- THE STEP IS REJECTED. -min_hftn.cpp: //---- RESTORE THE LAST X_K POSITION. -min_hftn.cpp: //---- UPDATE THE TRUST REGION. -min_hftn.cpp: //---- EXPERIMENTS INDICATE NEGATIVE CURVATURE CAN TAKE A BAD -min_hftn.cpp: //---- STEP A LONG WAY, SO BE MORE AGGRESSIVE IN THIS CASE. -min_hftn.cpp: //---- ALSO, IF NEAR A SOLUTION AND DONE WITH NEWTON STEPS, -min_hftn.cpp: //---- THEN REDUCE TO SOMETHING NEAR THE LAST GOOD NEWTON STEP. -min_hftn.cpp: //---- STOP IF THE TRUST RADIUS IS TOO SMALL TO CONTINUE. -min_hftn.cpp: //---- OUTPUT FOR thermo, dump, restart FILES. -min_hftn.cpp: //---- IF THE LAST STEP WAS REJECTED, THEN REEVALUATE ENERGY AND -min_hftn.cpp: //---- FORCES AT THE OLD POINT SO THE OUTPUT DOES NOT DISPLAY -min_hftn.cpp: //---- THE INCREASED ENERGY OF THE REJECTED STEP. -min_hftn.cpp: //---- RETURN IF NUMBER OF EVALUATIONS EXCEEDED. -min_hftn.cpp: } //-- END for LOOP OVER niter -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp: @param[in] nMaxEvals - total energy/force evaluations allowed -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp: //---- SET p_0 = 0. -min_hftn.cpp: //---- OBTAIN THE ENERGY AND FORCES AT THE INPUT POSITION. -min_hftn.cpp: //---- RETURN IMMEDIATELY IF THE FORCE TOLERANCE IS ALREADY MET. -min_hftn.cpp: //---- THE STEP TYPE INFORMS THE CALLER THAT ENERGY AND FORCES HAVE -min_hftn.cpp: //---- BEEN EVALUATED. -min_hftn.cpp: //---- r_0 = -grad (FIRST SEARCH DIRECTION IS STEEPEST DESCENT) -min_hftn.cpp: //---- d_0 = r_0 -min_hftn.cpp: //---- REMEMBER THAT FORCES = -GRADIENT. -min_hftn.cpp: //---- LIMIT THE NUMBER OF INNER CG ITERATIONS. -min_hftn.cpp: //---- BASE IT ON THE NUMBER OF UNKNOWNS, OR MAXIMUM EVALUATIONS ASSUMING -min_hftn.cpp: //---- FORWARD DIFFERENCES ARE USED. -min_hftn.cpp: //---- NOTE THAT SETTING MAX=1 GIVES STEEPEST DESCENT. -min_hftn.cpp: int nLimit1 = _nNumUnknowns / 5; -min_hftn.cpp: int nLimit2 = (nMaxEvals - neval) / 2; -min_hftn.cpp: //---- FURTHER LIMIT ITERATIONS IF NEAR MACHINE ROUNDOFF. -min_hftn.cpp: //---- THE METHOD CAN WASTE A LOT EVALUATIONS WITH LITTLE PAYOFF PROSPECT. -min_hftn.cpp: nMaxInnerIters = MIN (nMaxInnerIters, _nNumUnknowns / 20); -min_hftn.cpp: //---- MAIN CG LOOP. -min_hftn.cpp: //---- COMPUTE HESSIAN-VECTOR PRODUCT: H(x_k) d_i. -min_hftn.cpp: //---- CALCULATE d_i^T H d_i AND d_i^T d_i. -min_hftn.cpp: //---- HANDLE NEGATIVE CURVATURE. -min_hftn.cpp: //---- PROJECT BOTH DIRECTIONS TO THE TRUST RADIUS AND DECIDE -min_hftn.cpp: //---- WHICH MAKES A BETTER PREDICTED REDUCTION. -min_hftn.cpp: //---- p_i^T H(x_k) d_i AND grad_i^T d_i. -min_hftn.cpp: //---- MOVE TO X_K AND COMPUTE ENERGY AND FORCES. -min_hftn.cpp: //---- MOVE THE POINT. -min_hftn.cpp: //---- COMPUTE THE OPTIMAL STEP LENGTH BASED ON THE QUADRATIC CG MODEL. -min_hftn.cpp: double dAlpha = dRR / dDHD; -min_hftn.cpp: //---- MIGHT WANT TO ENABLE THIS TO DEBUG INTERNAL CG STEPS. -min_hftn.cpp: //fprintf (_fpPrint, " alpha = %11.8f neval=%4d\n", dAlpha, neval); -min_hftn.cpp: //---- p_i+1 = p_i + alpha_i d_i -min_hftn.cpp: //---- (SAVE THE CURRENT p_i IN CASE THE STEP HAS TO BE SHORTENED.) -min_hftn.cpp: //---- COMPUTE VECTOR PRODUCTS p_i+1^T p_i+1 AND p_i^T d_i. -min_hftn.cpp: //---- IF STEP LENGTH IS TOO LARGE, THEN REDUCE IT AND RETURN. -min_hftn.cpp: //---- r_i+1 = r_i - alpha * H d_i -min_hftn.cpp: //---- IF RESIDUAL IS SMALL ENOUGH, THEN RETURN THE CURRENT STEP. -min_hftn.cpp: //---- beta = r_i+1^T r_i+1 / r_i^T r_i -min_hftn.cpp: //---- d_i+1 = r_i+1 + beta d_i -min_hftn.cpp: double dBeta = dRnewDotRnew / dRR; -min_hftn.cpp: //---- CONTINUE THE LOOP. -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp: //---- ASSUME THAT FORCES HAVE BEEN EVALUATED AT DESIRED ATOM POSITIONS. -min_hftn.cpp: //---- REMEMBER THAT FORCES = -GRADIENT. -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp: //---- STEP LENGTH IS NOT TOO LONG. -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp: dAlpha = MIN (dAlpha, dmax / dPInf); -min_hftn.cpp: dAlpha = MIN (dAlpha, extra_max[m] / dPInf); -min_hftn.cpp: //---- IF THE MAXIMUM DISTANCE THAT THE GLOBAL BOX CONSTRAINT WILL -min_hftn.cpp: //---- ALLOW IS SMALLER THAN THE PROPOSED DISTANCE, THEN THE STEP -min_hftn.cpp: //---- IS TOO LONG. PROPOSED DISTANCE IS ESTIMATED BY |P|_INF. -min_hftn.cpp: //---- STEP LENGTH IS NOT TOO LONG. -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp: //---- SOLVE A QUADRATIC EQUATION FOR TAU. -min_hftn.cpp: //---- THE COEFFICIENTS ARE SUCH THAT THERE ARE ALWAYS TWO REAL ROOTS, -min_hftn.cpp: //---- ONE POSITIVE AND ONE NEGATIVE. -min_hftn.cpp: //---- CHECK FOR ERRONEOUS DATA. -min_hftn.cpp: dDiscr = MAX (0.0, dDiscr); //-- SHOULD NEVER BE NEGATIVE -min_hftn.cpp: double dRootPos = (-dPD + dDiscr) / dDD; -min_hftn.cpp: double dRootNeg = (-dPD - dDiscr) / dDD; -min_hftn.cpp: //---- EVALUATE THE CG OBJECTIVE FUNCTION FOR EACH ROOT. -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp: //---- COMPUTE THE MAGNITUDE OF THE DIRECTION VECTOR: |p|_2. -min_hftn.cpp: //---- IF THE STEP IS TOO SMALL, RETURN ZERO FOR THE DERIVATIVE. -min_hftn.cpp: //---- FORWARD DIFFERENCES ARE LESS ACCURATE THAN CENTRAL DIFFERENCES, -min_hftn.cpp: //---- BUT REQUIRE ONLY 2 ENERGY+FORCE EVALUATIONS VERSUS 3 EVALUATIONS. -min_hftn.cpp: //---- STORAGE REQUIREMENTS ARE THE SAME. -min_hftn.cpp: //---- EQUATION IS FROM THE OLD LAMMPS VERSION, SAND98-8201. -min_hftn.cpp: double dEps = 2.0 * sqrt (1000.0 * MACHINE_EPS) / dDirNorm2; -min_hftn.cpp: //---- SAVE A COPY OF x. -min_hftn.cpp: //---- EVALUATE FORCES AT x + eps*p. -min_hftn.cpp: //---- STORE THE FORCE IN DIF2. -min_hftn.cpp: //---- MOVE BACK TO x AND EVALUATE FORCES. -min_hftn.cpp: //---- COMPUTE THE DIFFERENCE VECTOR: [grad(x + eps*p) - grad(x)] / eps. -min_hftn.cpp: //---- REMEMBER THAT FORCES = -GRADIENT. -min_hftn.cpp: _daAVectors[nIxResult][i] = (fvec[i] - _daAVectors[VEC_DIF2][i]) / dEps; -min_hftn.cpp: iAtom[i] = (fextra_atom[m][i] - d2Atom[i]) / dEps; -min_hftn.cpp: = (fextra[i] - _daExtraGlobal[VEC_DIF2][i]) / dEps; -min_hftn.cpp: else { //-- bUseForwardDiffs == false -min_hftn.cpp: //---- EQUATION IS FROM THE OLD LAMMPS VERSION, SAND98-8201. -min_hftn.cpp: double dEps = pow (3000.0 * MACHINE_EPS, 0.33333333) / dDirNorm2; -min_hftn.cpp: //---- SAVE A COPY OF x. -min_hftn.cpp: //---- EVALUATE FORCES AT x + eps*p. -min_hftn.cpp: //---- STORE THE FORCE IN DIF2. -min_hftn.cpp: //---- EVALUATE FORCES AT x - eps*p. -min_hftn.cpp: //---- COMPUTE THE DIFFERENCE VECTOR: -min_hftn.cpp: //---- [grad(x + eps*p) - grad(x - eps*p)] / 2*eps. -min_hftn.cpp: //---- REMEMBER THAT FORCES = -GRADIENT. -min_hftn.cpp: iGlobal[i] = (fextra[i] - d2Global[i]) / (2.0 + dEps); -min_hftn.cpp: (fvec[i] - _daAVectors[VEC_DIF2][i]) / (2.0 * dEps); -min_hftn.cpp: iAtom[i] = (fatom[i] - d2Atom[i]) / (2.0 + dEps); -min_hftn.cpp: //---- EVALUATE FORCES AT x. -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -min_hftn.cpp:/* ---------------------------------------------------------------------- -min_hftn.cpp:------------------------------------------------------------------------- */ -minimize.cpp:/* ---------------------------------------------------------------------- -minimize.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -minimize.cpp: http://lammps.sandia.gov, Sandia National Laboratories -minimize.cpp:------------------------------------------------------------------------- */ -minimize.cpp:/* ---------------------------------------------------------------------- */ -minimize.cpp:/* ---------------------------------------------------------------------- */ -minimize.cpp: // ignore minimize command, if walltime limit was already reached -min_linesearch.cpp:/* ---------------------------------------------------------------------- -min_linesearch.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -min_linesearch.cpp: http://lammps.sandia.gov, Sandia National Laboratories -min_linesearch.cpp:------------------------------------------------------------------------- */ -min_linesearch.cpp:/* ---------------------------------------------------------------------- -min_linesearch.cpp: JR Shewchuk, http://www-2.cs.cmu.edu/~jrs/jrspapers.html#cg -min_linesearch.cpp:------------------------------------------------------------------------- */ -min_linesearch.cpp:// ALPHA_MAX = max alpha allowed to avoid long backtracks -min_linesearch.cpp:// ALPHA_REDUCE = reduction ratio, should be in range [0.5,1) -min_linesearch.cpp:// BACKTRACK_SLOPE, should be in range (0,0.5] -min_linesearch.cpp:// QUADRATIC_TOL = tolerance on alpha0, should be in range [0.1,1) -min_linesearch.cpp:// EMACH = machine accuracy limit of energy changes (1.0e-8) -min_linesearch.cpp:// EPS_QUAD = tolerance for quadratic projection -min_linesearch.cpp://#define EMACH 1.0e-8 -min_linesearch.cpp:/* ---------------------------------------------------------------------- */ -min_linesearch.cpp:/* ---------------------------------------------------------------------- */ -min_linesearch.cpp:/* ---------------------------------------------------------------------- */ -min_linesearch.cpp:/* ---------------------------------------------------------------------- */ -min_linesearch.cpp: // memory for x0,g,h for atomic dof -min_linesearch.cpp: // memory for g,h for extra global dof, fix stores x0 -min_linesearch.cpp: // memory for x0,g,h for extra per-atom dof -min_linesearch.cpp:/* ---------------------------------------------------------------------- -min_linesearch.cpp:------------------------------------------------------------------------- */ -min_linesearch.cpp: // atomic dof -min_linesearch.cpp: // extra per-atom dof -min_linesearch.cpp:/* ---------------------------------------------------------------------- -min_linesearch.cpp: update neval counter of eng/force function evaluations -min_linesearch.cpp:------------------------------------------------------------------------- */ -min_linesearch.cpp:/* ---------------------------------------------------------------------- -min_linesearch.cpp:------------------------------------------------------------------------- */ -min_linesearch.cpp: // fdothall = projection of search dir along downhill gradient -min_linesearch.cpp: // if search direction is not downhill, exit with error -min_linesearch.cpp: if (output->thermo->normflag) fdothall /= atom->natoms; -min_linesearch.cpp: // set alpha so no dof is changed by more than max allowed amount -min_linesearch.cpp: // for atom coords, max amount = dmax -min_linesearch.cpp: // for extra per-atom dof, max amount = extra_max[] -min_linesearch.cpp: // for extra global dof, max amount is set by fix -min_linesearch.cpp: // also insure alpha <= ALPHA_MAX -min_linesearch.cpp: // else will have to backtrack from huge value when forces are tiny -min_linesearch.cpp: // if all search dir components are already 0.0, exit with error -min_linesearch.cpp: alpha = MIN(ALPHA_MAX,dmax/hmaxall); -min_linesearch.cpp: alpha = MIN(alpha,extra_max[m]/hmax); -min_linesearch.cpp: // store box and values of all dof at start of linesearch -min_linesearch.cpp: // // important diagnostic: test the gradient against energy -min_linesearch.cpp: // double etmp; -min_linesearch.cpp: // double alphatmp = alpha*1.0e-4; -min_linesearch.cpp: // etmp = alpha_step(alphatmp,1); -min_linesearch.cpp: // printf("alpha = %g dele = %g dele_force = %g err = %g\n", -min_linesearch.cpp: // alphatmp,etmp-eoriginal,-alphatmp*fdothall, -min_linesearch.cpp: // etmp-eoriginal+alphatmp*fdothall); -min_linesearch.cpp: // alpha_step(0.0,1); -min_linesearch.cpp: // backtrack with alpha until energy decrease is sufficient -min_linesearch.cpp: // if energy change is better than ideal, exit with success -min_linesearch.cpp: // reduce alpha -min_linesearch.cpp: // backtracked too much -min_linesearch.cpp: // reset to starting point -min_linesearch.cpp: // if de is positive, exit with error -min_linesearch.cpp: // if de is negative, exit with ETOL -min_linesearch.cpp:/* ---------------------------------------------------------------------- -min_linesearch.cpp: // linemin: quadratic line search (adapted from Dennis and Schnabel) -min_linesearch.cpp: // The objective function is approximated by a quadratic -min_linesearch.cpp: // function in alpha, for sufficiently small alpha. -min_linesearch.cpp: // This idea is the same as that used in the well-known secant -min_linesearch.cpp: // method. However, since the change in the objective function -min_linesearch.cpp: // (difference of two finite numbers) is not known as accurately -min_linesearch.cpp: // as the gradient (which is close to zero), all the expressions -min_linesearch.cpp: // are written in terms of gradients. In this way, we can converge -min_linesearch.cpp: // the LAMMPS forces much closer to zero. -min_linesearch.cpp: // -min_linesearch.cpp: // We know E,Eprev,fh,fhprev. The Taylor series about alpha_prev -min_linesearch.cpp: // truncated at the quadratic term is: -min_linesearch.cpp: // -min_linesearch.cpp: // E = Eprev - del_alpha*fhprev + (1/2)del_alpha^2*Hprev -min_linesearch.cpp: // -min_linesearch.cpp: // and -min_linesearch.cpp: // -min_linesearch.cpp: // fh = fhprev - del_alpha*Hprev -min_linesearch.cpp: // -min_linesearch.cpp: // where del_alpha = alpha-alpha_prev -min_linesearch.cpp: // -min_linesearch.cpp: // We solve these two equations for Hprev and E=Esolve, giving: -min_linesearch.cpp: // -min_linesearch.cpp: // Esolve = Eprev - del_alpha*(f+fprev)/2 -min_linesearch.cpp: // -min_linesearch.cpp: // We define relerr to be: -min_linesearch.cpp: // -min_linesearch.cpp: // relerr = |(Esolve-E)/Eprev| -min_linesearch.cpp: // = |1.0 - (0.5*del_alpha*(f+fprev)+E)/Eprev| -min_linesearch.cpp: // -min_linesearch.cpp: // If this is accurate to within a reasonable tolerance, then -min_linesearch.cpp: // we go ahead and use a secant step to fh = 0: -min_linesearch.cpp: // -min_linesearch.cpp: // alpha0 = alpha - (alpha-alphaprev)*fh/delfh; -min_linesearch.cpp: // -min_linesearch.cpp:------------------------------------------------------------------------- */ -min_linesearch.cpp: // fdothall = projection of search dir along downhill gradient -min_linesearch.cpp: // if search direction is not downhill, exit with error -min_linesearch.cpp: if (output->thermo->normflag) fdothall /= atom->natoms; -min_linesearch.cpp: // set alphamax so no dof is changed by more than max allowed amount -min_linesearch.cpp: // for atom coords, max amount = dmax -min_linesearch.cpp: // for extra per-atom dof, max amount = extra_max[] -min_linesearch.cpp: // for extra global dof, max amount is set by fix -min_linesearch.cpp: // also insure alphamax <= ALPHA_MAX -min_linesearch.cpp: // else will have to backtrack from huge value when forces are tiny -min_linesearch.cpp: // if all search dir components are already 0.0, exit with error -min_linesearch.cpp: alphamax = MIN(ALPHA_MAX,dmax/hmaxall); -min_linesearch.cpp: alphamax = MIN(alphamax,extra_max[m]/hmax); -min_linesearch.cpp: // store box and values of all dof at start of linesearch -min_linesearch.cpp: // backtrack with alpha until energy decrease is sufficient -min_linesearch.cpp: // or until get to small energy change, then perform quadratic projection -min_linesearch.cpp: // // important diagnostic: test the gradient against energy -min_linesearch.cpp: // double etmp; -min_linesearch.cpp: // double alphatmp = alphamax*1.0e-4; -min_linesearch.cpp: // etmp = alpha_step(alphatmp,1); -min_linesearch.cpp: // printf("alpha = %g dele = %g dele_force = %g err = %g\n", -min_linesearch.cpp: // alphatmp,etmp-eoriginal,-alphatmp*fdothall, -min_linesearch.cpp: // etmp-eoriginal+alphatmp*fdothall); -min_linesearch.cpp: // alpha_step(0.0,1); -min_linesearch.cpp: // compute new fh, alpha, delfh -min_linesearch.cpp: ff /= atom->natoms; -min_linesearch.cpp: fh /= atom->natoms; -min_linesearch.cpp: // if fh or delfh is epsilon, reset to starting point, exit with error -min_linesearch.cpp: // Check if ready for quadratic projection, equivalent to secant method -min_linesearch.cpp: // alpha0 = projected alpha -min_linesearch.cpp: relerr = fabs(1.0-(0.5*(alpha-alphaprev)*(fh+fhprev)+ecurrent)/engprev); -min_linesearch.cpp: alpha0 = alpha - (alpha-alphaprev)*fh/delfh; -min_linesearch.cpp: // if backtracking energy change is better than ideal, exit with success -min_linesearch.cpp: // save previous state -min_linesearch.cpp: // reduce alpha -min_linesearch.cpp: // backtracked all the way to 0.0 -min_linesearch.cpp: // reset to starting point, exit with error -min_linesearch.cpp:/* ---------------------------------------------------------------------- -min_linesearch.cpp: // also account for nextra atom & global -min_linesearch.cpp: alpha_max <= dmax/hmaxall -min_linesearch.cpp: // try decreasing the energy to 1/10 of initial -min_linesearch.cpp: alpha_init = 0.1*fabs(eoriginal)/fhCurr; -min_linesearch.cpp: // initial alpha is smaller than alpha_max -min_linesearch.cpp: // we have done enough in the search space -min_linesearch.cpp: // ZERO_ENERGY = 1e-12, is max allowed energy increase -min_linesearch.cpp: // GRAD_TOL = 0.1 -min_linesearch.cpp: if ( (not backtrack) && (fabs(fhCurr/fh0) <= GRAD_TOL) ): -min_linesearch.cpp: // forces sufficiently reduced without energy increase -min_linesearch.cpp: // projected force changed sign but didn't become small enough -min_linesearch.cpp: // forces along search direction changed sign -min_linesearch.cpp: // force didn't change sign but only energy increased, -min_linesearch.cpp: // we overshot a minimum which is very close to a -min_linesearch.cpp: // maximum (or there is an inflection point) -min_linesearch.cpp: // New alpha_del should be much smaller -min_linesearch.cpp: // ALPHA_FACT = 0.1 -min_linesearch.cpp: // Check to see if new 'alpha_del' isn't too small -min_linesearch.cpp: // continue the loop with a new alpha_del -min_linesearch.cpp: ---------------------------------------------------------------------- */ -min_linesearch.cpp: // projection of: force on itself, current force on search direction, -min_linesearch.cpp: // previous force on search direction, initial force on search direction -min_linesearch.cpp: // current energy, previous energy -min_linesearch.cpp: // hardcoded constants -min_linesearch.cpp: // factor by which alpha is reduced when backtracking -min_linesearch.cpp: // maximum amount by which we'll permit energy increase -min_linesearch.cpp: // fraction to which we want to reduce the directional derivative -min_linesearch.cpp: // largest alpha increment which will trigger a failed_linesearch -min_linesearch.cpp: // fdothall = projection of search dir along downhill gradient -min_linesearch.cpp: // if search direction is not downhill, exit with error -min_linesearch.cpp: if (output->thermo->normflag) fdothall /= atom->natoms; -min_linesearch.cpp: // set alpha so no dof is changed by more than max allowed amount -min_linesearch.cpp: // for atom coords, max amount = dmax -min_linesearch.cpp: // for extra per-atom dof, max amount = extra_max[] -min_linesearch.cpp: // for extra global dof, max amount is set by fix -min_linesearch.cpp: // also insure alpha <= ALPHA_MAX else will have -min_linesearch.cpp: // to backtrack from huge value when forces are tiny -min_linesearch.cpp: // if all search dir components are already 0.0, exit with error -min_linesearch.cpp: alpha_max = dmax/hmaxall; -min_linesearch.cpp: alpha_max = MIN(alpha_max,extra_max[m]/hmax); -min_linesearch.cpp: // store box and values of all dof at start of linesearch -min_linesearch.cpp: // initialize important variables before main linesearch loop -min_linesearch.cpp: // stores energy difference due to the current move -min_linesearch.cpp: // choosing the initial alpha that we'll use -min_linesearch.cpp: // rough estimate that'll decrease energy to 1/10 -min_linesearch.cpp: alpha_init = 0.1*fabs(eoriginal)/fdothall; -min_linesearch.cpp: // initialize aplha to 0.0 -min_linesearch.cpp: // compute increment to alpha, ensure that we -min_linesearch.cpp: // don't take the largest allowed alpha -min_linesearch.cpp: // first alpha that will actually apply -min_linesearch.cpp: // main linesearch loop -min_linesearch.cpp: // apply the increment to alpha, but first -min_linesearch.cpp: // check whether we are still in allowed search space -min_linesearch.cpp: // undo the increment -min_linesearch.cpp: // exit linesearch with success: have done -min_linesearch.cpp: // enough in allowed search space -min_linesearch.cpp: // move the system -min_linesearch.cpp: // '1' updates coordinates of atoms which cross PBC -min_linesearch.cpp: // compute the new directional derivative and also f_dot_f -min_linesearch.cpp: // energy change -min_linesearch.cpp: // if the function value increases measurably, -min_linesearch.cpp: // then we have to reduce alpha -min_linesearch.cpp: // check if the directional derivative has sufficiently decreased -min_linesearch.cpp: // NOTE: the fabs is essential here -min_linesearch.cpp: if ((!backtrack) && (fabs(fhCurr/fhoriginal) <= GRAD_TOL)) { -min_linesearch.cpp: // we are done -min_linesearch.cpp: // check if the directional derivative changed sign -min_linesearch.cpp: // but it's not small: we overshot the minima -- BACKTRACK -min_linesearch.cpp: // backtrack by undoing step and choosing a new alpha -min_linesearch.cpp: // move back -min_linesearch.cpp: // choose new alpha -min_linesearch.cpp: // if the force changed sign, linearize force and -min_linesearch.cpp: // solve for new alpha_del -min_linesearch.cpp: alpha_del *= fhPrev/(fhPrev - fhCurr); -min_linesearch.cpp: // force didn't change sign but only energy increased, -min_linesearch.cpp: // we overshot a minimum which is very close to a maxima -min_linesearch.cpp: // (or there is an inflection point) -min_linesearch.cpp: // new alpha_del should be much smaller -min_linesearch.cpp: // since we moved back ... -min_linesearch.cpp: // if new move is too small then we have failed; -min_linesearch.cpp: // exit with 'failed_linesearch' -min_linesearch.cpp: // undo all line minization moves -min_linesearch.cpp: // get a new alpha by linearizing force and start over -min_linesearch.cpp: // avoids problems near an energy inflection point -min_linesearch.cpp: boostFactor = fhCurr/(fhPrev - fhCurr); -min_linesearch.cpp: // don't want to boost too much -min_linesearch.cpp:/* ---------------------------------------------------------------------- */ -min_linesearch.cpp: // reset to starting point -min_linesearch.cpp: // step forward along h -min_linesearch.cpp: // compute and return new energy -min_linesearch.cpp:/* ---------------------------------------------------------------------- */ -min_linesearch.cpp:// compute projection of force on: itself and the search direction -min_linesearch.cpp: // compute new fh, alpha, delfh -min_linesearch.cpp: ff /= atom->natoms; -min_linesearch.cpp: fh /= atom->natoms; -min_quickmin.cpp:/* ---------------------------------------------------------------------- -min_quickmin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -min_quickmin.cpp: http://lammps.sandia.gov, Sandia National Laboratories -min_quickmin.cpp:------------------------------------------------------------------------- */ -min_quickmin.cpp:// EPS_ENERGY = minimum normalization for energy tolerance -min_quickmin.cpp:/* ---------------------------------------------------------------------- */ -min_quickmin.cpp:/* ---------------------------------------------------------------------- */ -min_quickmin.cpp:/* ---------------------------------------------------------------------- */ -min_quickmin.cpp:/* ---------------------------------------------------------------------- -min_quickmin.cpp:------------------------------------------------------------------------- */ -min_quickmin.cpp: // atomic dof -min_quickmin.cpp:/* ---------------------------------------------------------------------- -min_quickmin.cpp:------------------------------------------------------------------------- */ -min_quickmin.cpp: // zero velocity if anti-parallel to force -min_quickmin.cpp: // else project velocity in direction of force -min_quickmin.cpp: // sum vdotf over replicas, if necessary -min_quickmin.cpp: // this communicator would be invalid for multiprocess replicas -min_quickmin.cpp: // sum fdotf over replicas, if necessary -min_quickmin.cpp: // this communicator would be invalid for multiprocess replicas -min_quickmin.cpp: else scale = vdotfall/fdotfall; -min_quickmin.cpp: // limit timestep so no particle moves further than dmax -min_quickmin.cpp: if (dtvone*vmax > dmax) dtvone = dmax/vmax; -min_quickmin.cpp: // min dtv over replicas, if necessary -min_quickmin.cpp: // this communicator would be invalid for multiprocess replicas -min_quickmin.cpp: // Euler integration step -min_quickmin.cpp: dtfm = dtf / rmass[i]; -min_quickmin.cpp: dtfm = dtf / mass[type[i]]; -min_quickmin.cpp: // energy tolerance criterion -min_quickmin.cpp: // only check after DELAYSTEP elapsed since velocties reset to 0 -min_quickmin.cpp: // sync across replicas if running multi-replica minimization -min_quickmin.cpp: // force tolerance criterion -min_quickmin.cpp: // sync across replicas if running multi-replica minimization -min_quickmin.cpp: // output for thermo, dump, restart files -min_sd.cpp:/* ---------------------------------------------------------------------- -min_sd.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -min_sd.cpp: http://lammps.sandia.gov, Sandia National Laboratories -min_sd.cpp:------------------------------------------------------------------------- */ -min_sd.cpp:// EPS_ENERGY = minimum normalization for energy tolerance -min_sd.cpp:/* ---------------------------------------------------------------------- */ -min_sd.cpp:/* ---------------------------------------------------------------------- -min_sd.cpp:------------------------------------------------------------------------- */ -min_sd.cpp: // initialize working vectors -min_sd.cpp: // line minimization along h from current position x -min_sd.cpp: // h = downhill gradient direction -min_sd.cpp: // function evaluation criterion -min_sd.cpp: // energy tolerance criterion -min_sd.cpp: // force tolerance criterion -min_sd.cpp: // set new search direction h to f = -Grad(x) -min_sd.cpp: // output for thermo, dump, restart files -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -modify.cpp: http://lammps.sandia.gov, Sandia National Laboratories -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:#define NEXCEPT 7 // change when add to exceptions in add_fix() -modify.cpp:/* ---------------------------------------------------------------------- */ -modify.cpp: // fill map with fixes listed in style_fix.h -modify.cpp: // fill map with computes listed in style_compute.h -modify.cpp:/* ---------------------------------------------------------------------- */ -modify.cpp: // delete all fixes -modify.cpp: // do it via delete_fix() so callbacks in Atom are also updated correctly -modify.cpp: // delete all computes -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp: // delete storage of restart info since it is not valid after 1st run -modify.cpp: // create lists of fixes to call at each stage of run -modify.cpp: // init each fix -modify.cpp: // not sure if now needs to come before compute init -modify.cpp: // used to b/c temperature computes called fix->dof() in their init, -modify.cpp: // and fix rigid required its own init before its dof() could be called, -modify.cpp: // but computes now do their DOF in setup() -modify.cpp: // set global flag if any fix has its restart_pbc flag set -modify.cpp: // create list of computes that store invocation times -modify.cpp: // init each compute -modify.cpp: // set invoked_scalar,vector,etc to -1 to force new run to re-compute them -modify.cpp: // add initial timestep to all computes that store invocation times -modify.cpp: // since any of them may be invoked by initial thermo -modify.cpp: // do not clear out invocation times stored within a compute, -modify.cpp: // b/c some may be holdovers from previous run, like for ave fixes -modify.cpp: // error if any fix or compute is using a dynamic group when not allowed -modify.cpp: // warn if any particle is time integrated more than once -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp: // compute setup needs to come before fix setup -modify.cpp: // b/c NH fixes need DOF of temperature computes -modify.cpp: // fix group setup() is special case since populates a dynamic group -modify.cpp: // needs to be done before temperature compute setup -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp: called by compute pe/atom -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp: minimizer energy/force evaluation, only for relevant fixes -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp: // cannot define fix before box exists unless style is in exception list -modify.cpp: // don't like this way of checking for exceptions by adding fixes to list, -modify.cpp: // but can't think of better way -modify.cpp: // too late if instantiate fix, then check flag set in fix constructor, -modify.cpp: // since some fixes access domain settings in their constructor -modify.cpp: // MUST change NEXCEPT above when add new fix to this list -modify.cpp: {"GPU","OMP","INTEL","property/atom","cmap","cmap3","rx"}; -modify.cpp: // check group ID -modify.cpp: // if fix ID exists: -modify.cpp: // set newflag = 0 so create new fix in same location in fix list -modify.cpp: // error if new style does not match old style -modify.cpp: // since can't replace it (all when-to-invoke ptrs would be invalid) -modify.cpp: // warn if new group != old group -modify.cpp: // delete old fix, but do not call update_callback(), -modify.cpp: // since will replace this fix and thus other fix locs will not change -modify.cpp: // set ptr to NULL in case new fix scans list of fixes, -modify.cpp: // e.g. scan will occur in add_callback() if called by new fix -modify.cpp: // if fix ID does not exist: -modify.cpp: // set newflag = 1 so create new fix -modify.cpp: // extend fix and fmask lists as necessary -modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix); -modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix2); -modify.cpp: // create the Fix -modify.cpp: // try first with suffix appended -modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix); -modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix2); -modify.cpp: // check if Fix is in restart_global list -modify.cpp: // if yes, pass state info to the Fix so it can reset itself -modify.cpp: // check if Fix is in restart_peratom list -modify.cpp: // if yes, loop over atoms so they can extract info from atom->extra array -modify.cpp: // increment nfix (if new) -modify.cpp: // set fix mask values -modify.cpp: // post_constructor() allows new fix to create other fixes -modify.cpp: // nfix increment comes first so that recursive call to add_fix within -modify.cpp: // post_constructor() will see updated nfix -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp: // lookup Fix ID -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp: // move other Fixes and fmask down in list one slot -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp: // error check -modify.cpp: // extend Compute list if necessary -modify.cpp: // create the Compute -modify.cpp: // try first with suffix appended -modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix); -modify.cpp: sprintf(estyle,"%s/%s",arg[2],lmp->suffix2); -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp: // lookup Compute ID -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp: // move other Computes down in list one slot -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp: // nfix_restart_global = # of restart entries with global state info -modify.cpp: // allocate space for each entry -modify.cpp: // read each entry and Bcast to all procs -modify.cpp: // each entry has id string, style string, chunk of state data -modify.cpp: // nfix_restart_peratom = # of restart entries with peratom info -modify.cpp: // allocate space for each entry -modify.cpp: // read each entry and Bcast to all procs -modify.cpp: // each entry has id string, style string, maxsize of one atom's data -modify.cpp: // set index = which set of extra data this fix represents -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -modify.cpp:/* ---------------------------------------------------------------------- -modify.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -molecule.cpp: http://lammps.sandia.gov, Sandia National Laboratories -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:#define SINERTIA 0.4 // moment of inertia prefactor for sphere -molecule.cpp:/* ---------------------------------------------------------------------- */ -molecule.cpp: // parse args until reach unknown arg (next file) -molecule.cpp: // last molecule if have scanned all args -molecule.cpp: // initialize all fields to empty -molecule.cpp: // scan file for sizes of all fields and allocate them -molecule.cpp: // read file again to populate all fields -molecule.cpp: // stats -molecule.cpp:/* ---------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: center[0] /= natoms; -molecule.cpp: center[1] /= natoms; -molecule.cpp: center[2] /= natoms; -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: com[0] /= masstotal; -molecule.cpp: com[1] /= masstotal; -molecule.cpp: com[2] /= masstotal; -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: // diagonalize inertia tensor for each body via Jacobi rotations -molecule.cpp: // inertia = 3 eigenvalues = principal moments of inertia -molecule.cpp: // evectors and exzy = 3 evectors = principal axes of rigid body -molecule.cpp: // if any principal moment < scaled EPSILON, set to 0.0 -molecule.cpp: // enforce 3 evectors as a right-handed coordinate system -molecule.cpp: // flip 3rd vector if needed -molecule.cpp: // create quaternion -molecule.cpp: // compute displacements in body frame defined by quat -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: // skip 1st line of file -molecule.cpp: // read header lines -molecule.cpp: // skip blank lines or lines that start with "#" -molecule.cpp: // stop when read an unrecognized line -molecule.cpp: // trim anything from '#' onward -molecule.cpp: // if line is blank, continue -molecule.cpp: // search line for header keywords and set corresponding variable -molecule.cpp: // error checks -molecule.cpp: // count = vector for tallying bonds,angles,etc per atom -molecule.cpp: // grab keyword and skip next line -molecule.cpp: // loop over sections of molecule file -molecule.cpp: // clean up -molecule.cpp: // error check -molecule.cpp: // auto-generate special bonds if needed and not in file -molecule.cpp: // set maxspecial on first pass, so allocate() has a size -molecule.cpp: // body particle must have natom = 1 -molecule.cpp: // set radius by having body class compute its own radius -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp: if flag = 0, just count bonds/atom -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: // bond_per_atom = max of count vector -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp: if flag = 0, just count angles/atom -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: // angle_per_atom = max of count vector -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp: if flag = 0, just count dihedrals/atom -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: // dihedral_per_atom = max of count vector -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp: if flag = 0, just count impropers/atom -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: // improper_per_atom = max of count vector -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: // 1-2 neighbors -molecule.cpp: // 1-3 neighbors with no duplicates -molecule.cpp: // 1-4 neighbors with no duplicates -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp: pflag = 0/1 for integer/double params -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: // check per-atom attributes of molecule -molecule.cpp: // warn if not a match -molecule.cpp: // for all atom styles, check nbondtype,etc -molecule.cpp: // for molecular atom styles, check bond_per_atom,etc + maxspecial -molecule.cpp: // do not check for atom style template, since nothing stored per atom -molecule.cpp: error->all(FLERR,"Molecule topology/atom exceeds system topology/atom"); -molecule.cpp: // warn if molecule topology defined but no special settings -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: // always allocate num_bond,num_angle,etc and special+nspecial -molecule.cpp: // even if not in molecule file, initialize to 0 -molecule.cpp: // this is so methods that use these arrays don't have to check they exist -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp: // read upto non-blank line plus 1 following line -molecule.cpp: // eof is set to 1 if any read hits end-of-file -molecule.cpp: // if eof, set keyword empty and return -molecule.cpp: // bcast keyword line to all procs -molecule.cpp: // copy non-whitespace portion of line into keyword -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* ---------------------------------------------------------------------- -molecule.cpp:------------------------------------------------------------------------- */ -molecule.cpp:/* -molecule.cpp:*/ -nbin.cpp:/* ---------------------------------------------------------------------- -nbin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nbin.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nbin.cpp:------------------------------------------------------------------------- */ -nbin.cpp:/* ---------------------------------------------------------------------- */ -nbin.cpp: // geometry settings -nbin.cpp:/* ---------------------------------------------------------------------- */ -nbin.cpp:/* ---------------------------------------------------------------------- */ -nbin.cpp:/* ---------------------------------------------------------------------- -nbin.cpp:------------------------------------------------------------------------- */ -nbin.cpp: // overwrite Neighbor cutoff with custom value set by requestor -nbin.cpp: // only works for style = BIN (checked by Neighbor class) -nbin.cpp:/* ---------------------------------------------------------------------- -nbin.cpp:------------------------------------------------------------------------- */ -nbin.cpp: // binhead = per-bin vector, mbins in length -nbin.cpp: // add 1 bin for USER-INTEL package -nbin.cpp: // bins = per-atom vector -nbin.cpp:/* ---------------------------------------------------------------------- -nbin.cpp: take special care to insure ghosts are in correct bins even w/ roundoff -nbin.cpp:------------------------------------------------------------------------- */ -nbin.cpp:/* ---------------------------------------------------------------------- */ -nbin_standard.cpp:/* ---------------------------------------------------------------------- -nbin_standard.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nbin_standard.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nbin_standard.cpp:------------------------------------------------------------------------- */ -nbin_standard.cpp:enum{NSQ,BIN,MULTI}; // also in Neighbor -nbin_standard.cpp:/* ---------------------------------------------------------------------- */ -nbin_standard.cpp:/* ---------------------------------------------------------------------- -nbin_standard.cpp: binsize = 1/2 of cutoff is roughly optimal -nbin_standard.cpp:------------------------------------------------------------------------- */ -nbin_standard.cpp: // bbox = size of bbox of entire domain -nbin_standard.cpp: // bsubbox lo/hi = bounding box of my subdomain extended by comm->cutghost -nbin_standard.cpp: // for triclinic: -nbin_standard.cpp: // bbox bounds all 8 corners of tilted box -nbin_standard.cpp: // subdomain is in lamda coords -nbin_standard.cpp: // include dimension-dependent extension via comm->cutghost -nbin_standard.cpp: // domain->bbox() converts lamda extent to box coords and computes bbox -nbin_standard.cpp: // optimal bin size is roughly 1/2 the cutoff -nbin_standard.cpp: // for BIN style, binsize = 1/2 of max neighbor cutoff -nbin_standard.cpp: // for MULTI style, binsize = 1/2 of min neighbor cutoff -nbin_standard.cpp: // special case of all cutoffs = 0.0, binsize = box size -nbin_standard.cpp: double binsizeinv = 1.0/binsize_optimal; -nbin_standard.cpp: // test for too many global bins in any dimension due to huge global domain -nbin_standard.cpp: // create actual bins -nbin_standard.cpp: // always have one bin even if cutoff > bbox -nbin_standard.cpp: // for 2d, nbinz = 1 -nbin_standard.cpp: // compute actual bin size for nbins to fit into box exactly -nbin_standard.cpp: // error if actual bin size << cutoff, since will create a zillion bins -nbin_standard.cpp: // this happens when nbin = 1 and box size << cutoff -nbin_standard.cpp: // typically due to non-periodic, flat system in a particular dim -nbin_standard.cpp: // in that extreme case, should use NSQ not BIN neighbor style -nbin_standard.cpp: binsizex = bbox[0]/nbinx; -nbin_standard.cpp: binsizey = bbox[1]/nbiny; -nbin_standard.cpp: binsizez = bbox[2]/nbinz; -nbin_standard.cpp: bininvx = 1.0 / binsizex; -nbin_standard.cpp: bininvy = 1.0 / binsizey; -nbin_standard.cpp: bininvz = 1.0 / binsizez; -nbin_standard.cpp: // mbinlo/hi = lowest and highest global bins my ghost atoms could be in -nbin_standard.cpp: // coord = lowest and highest values of coords for my ghost atoms -nbin_standard.cpp: // static_cast(-1.5) = -1, so subract additional -1 -nbin_standard.cpp: // add in SMALL for round-off safety -nbin_standard.cpp: // extend bins by 1 to insure stencil extent is included -nbin_standard.cpp: // for 2d, only 1 bin in z -nbin_standard.cpp:/* ---------------------------------------------------------------------- -nbin_standard.cpp:------------------------------------------------------------------------- */ -nbin_standard.cpp: // bin in reverse order so linked list will be in forward order -nbin_standard.cpp: // also puts ghost atoms at end of list, which is necessary -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -neighbor.cpp: http://lammps.sandia.gov, Sandia National Laboratories -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:enum{NSQ,BIN,MULTI}; // also in NBin, NeighList, NStencil -neighbor.cpp://#define NEIGH_LIST_DEBUG 1 -neighbor.cpp:/* ---------------------------------------------------------------------- */ -neighbor.cpp: // pairwise neighbor lists and associated data structs -neighbor.cpp: // topology lists -neighbor.cpp: // coords at last neighboring -neighbor.cpp: // pair exclusion list info -neighbor.cpp: // Kokkos setting -neighbor.cpp:/* ---------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- */ -neighbor.cpp: // error check -neighbor.cpp: // ------------------------------------------------------------------ -neighbor.cpp: // settings -neighbor.cpp: // bbox lo/hi ptrs = bounding box of entire domain, stored by Domain -neighbor.cpp: // set neighbor cutoffs (force cutoff + skin) -neighbor.cpp: // trigger determines when atoms migrate and neighbor lists are rebuilt -neighbor.cpp: // needs to be non-zero for migration distance check -neighbor.cpp: // even if pair = NULL and no neighbor lists are used -neighbor.cpp: // cutneigh = force cutoff + skin if cutforce > 0, else cutneigh = 0 -neighbor.cpp: // cutneighghost = pair cutghost if it requests it, else same as cutneigh -neighbor.cpp: // rRESPA cutoffs -neighbor.cpp: // fixchecklist = other classes that can induce reneighboring in decide() -neighbor.cpp: // set special_flag for 1-2, 1-3, 1-4 neighbors -neighbor.cpp: // flag[0] is not used, flag[1] = 1-2, flag[2] = 1-3, flag[3] = 1-4 -neighbor.cpp: // flag = 0 if both LJ/Coulomb special values are 0.0 -neighbor.cpp: // flag = 1 if both LJ/Coulomb special values are 1.0 -neighbor.cpp: // flag = 2 otherwise or if KSpace solver is enabled -neighbor.cpp: // pairwise portion of KSpace solver uses all 1-2,1-3,1-4 neighbors -neighbor.cpp: // or selected Coulomb-approixmation pair styles require it -neighbor.cpp: if (force->kspace || force->pair_match("coul/wolf",0) || -neighbor.cpp: force->pair_match("coul/dsf",0) || force->pair_match("thole",0)) -neighbor.cpp: // maxwt = max multiplicative factor on atom indices stored in neigh list -neighbor.cpp: // ------------------------------------------------------------------ -neighbor.cpp: // xhold array -neighbor.cpp: // free if not needed for this run -neighbor.cpp: // first time allocation -neighbor.cpp: // ------------------------------------------------------------------ -neighbor.cpp: // exclusion lists -neighbor.cpp: // depend on type, group, molecule settings from neigh_modify -neighbor.cpp: // warn if exclusions used with KSpace solver -neighbor.cpp: // ------------------------------------------------------------------ -neighbor.cpp: // create pairwise lists -neighbor.cpp: // one-time call to init_styles() to scan style files and setup -neighbor.cpp: // init_pair() creates auxiliary classes: NBin, NStencil, NPair -neighbor.cpp: // invoke copy_neighbor_info() in Bin,Stencil,Pair classes -neighbor.cpp: // copied once per run in case any cutoff, exclusion, special info changed -neighbor.cpp: // can now delete requests so next run can make new ones -neighbor.cpp: // print_pairwise_info() made use of requests -neighbor.cpp: // set of NeighLists now stores all needed info -neighbor.cpp: // ------------------------------------------------------------------ -neighbor.cpp: // create topology lists -neighbor.cpp: // instantiated topo styles can change from run to run -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp: cannot do this in constructor, b/c too early to instantiate classes -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // extract info from NBin classes listed in style_nbin.h -neighbor.cpp: // extract info from NStencil classes listed in style_nstencil.h -neighbor.cpp: // extract info from NPair classes listed in style_npair.h -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // test if pairwise lists need to be re-created -neighbor.cpp: // no need to re-create if: -neighbor.cpp: // neigh style, triclinic, pgsize, oneatom have not changed -neighbor.cpp: // current requests = old requests -neighbor.cpp: // so just return: -neighbor.cpp: // delete requests so next run can make new ones -neighbor.cpp: // current set of NeighLists already stores all needed info -neighbor.cpp: // requests are compared via identical() before: -neighbor.cpp: // any requests are morphed using logic below -neighbor.cpp: // any requests are added below, e.g. as parents of pair hybrid skip lists -neighbor.cpp: // copy them via requests_new2old() BEFORE any changes made to requests -neighbor.cpp: // necessary b/c morphs can change requestor settings (see comment below) -neighbor.cpp: // delete old lists since creating new ones -neighbor.cpp: // morph requests in various ways -neighbor.cpp: // purpose is to avoid duplicate or inefficient builds -neighbor.cpp: // may add new requests if a needed request to derive from does not exist -neighbor.cpp: // methods: -neighbor.cpp: // (1) other = point history and rRESPA lists at their partner lists -neighbor.cpp: // (2) skip = create any new non-skip lists needed by pair hybrid skip lists -neighbor.cpp: // (3) granular = adjust parent and skip lists for granular onesided usage -neighbor.cpp: // (4) h/f = pair up any matching half/full lists -neighbor.cpp: // (5) copy = convert as many lists as possible to copy lists -neighbor.cpp: // order of morph methods matters: -neighbor.cpp: // (1) before (2), b/c (2) needs to know history partner pairings -neighbor.cpp: // (2) after (1), b/c (2) may also need to create new history lists -neighbor.cpp: // (3) after (2), b/c it adjusts lists created by (2) -neighbor.cpp: // (4) after (2) and (3), -neighbor.cpp: // b/c (2) may create new full lists, (3) may change them -neighbor.cpp: // (5) last, after all lists are finalized, so all possible copies found -neighbor.cpp: morph_granular(); // this method can change flags set by requestor -neighbor.cpp: // create new lists, one per request including added requests -neighbor.cpp: // wait to allocate initial pages until copy lists are detected -neighbor.cpp: // NOTE: can I allocate now, instead of down below? -neighbor.cpp: // allocate new lists -neighbor.cpp: // pass list ptr back to requestor (except for Command class) -neighbor.cpp: // only for original requests, not ones added by Neighbor class -neighbor.cpp: // invoke post_constructor() for all lists -neighbor.cpp: // copies info from requests to lists, sets ptrs to related lists -neighbor.cpp: // assign Bin,Stencil,Pair style to each list -neighbor.cpp: // instantiate unique Bin,Stencil classes in neigh_bin & neigh_stencil vecs -neighbor.cpp: // unique = only one of its style, or request unique flag set (custom cutoff) -neighbor.cpp: // instantiate one Pair class per list in neigh_pair vec -neighbor.cpp: // allocate initial pages for each list, except if copy flag set -neighbor.cpp: // allocate dnum vector of zeroes if set -neighbor.cpp: // first-time allocation of per-atom data for lists that are built and store -neighbor.cpp: // lists that are not built: granhistory, respa inner/middle (no neigh_pair) -neighbor.cpp: // lists that do not store: copy -neighbor.cpp: // use atom->nmax for both grow() args -neighbor.cpp: // i.e. grow first time to expanded size to avoid future reallocs -neighbor.cpp: // also Kokkos list initialization -neighbor.cpp: // plist = indices of perpetual NPair classes -neighbor.cpp: // perpetual = non-occasional, re-built at every reneighboring -neighbor.cpp: // slist = indices of perpetual NStencil classes -neighbor.cpp: // perpetual = used by any perpetual NPair class -neighbor.cpp: // reorder plist vector if necessary -neighbor.cpp: // relevant for lists that are derived from a parent list: -neighbor.cpp: // half-full,copy,skip -neighbor.cpp: // the child index must appear in plist after the parent index -neighbor.cpp: // swap two indices within plist when dependency is mis-ordered -neighbor.cpp: // start double loop check again whenever a swap is made -neighbor.cpp: // done when entire double loop test results in no swaps -neighbor.cpp: int tmp = plist[i]; // swap I,J indices -neighbor.cpp: // debug output -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // if history, point this list and partner list at each other -neighbor.cpp: // if respaouter, point all associated rRESPA lists at each other -neighbor.cpp: // if cut flag set by requestor, set unique flag -neighbor.cpp: // this forces Pair,Stencil,Bin styles to be instantiated separately -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // only processing skip lists -neighbor.cpp: // these lists are created other ways, no need for skipping -neighbor.cpp: // halffull list and its full parent may both skip, -neighbor.cpp: // but are checked to insure matching skip info -neighbor.cpp: // check all other lists -neighbor.cpp: // can only skip from a perpetual non-skip list -neighbor.cpp: // both lists must be half, or both full -neighbor.cpp: // both lists must be newton on, or both newton off -neighbor.cpp: // IJ newton = 1 for newton on, 2 for newton off -neighbor.cpp: // these flags must be same, -neighbor.cpp: // else 2 lists do not store same pairs -neighbor.cpp: // or their data structures are different -neighbor.cpp: // this includes custom cutoff set by requestor -neighbor.cpp: // no need to check respaouter b/c it stores same pairs -neighbor.cpp: // no need to check dnum b/c only set for history -neighbor.cpp: // NOTE: need check for 2 Kokkos flags? -neighbor.cpp: // 2 lists are a match -neighbor.cpp: // if matching list exists, point to it -neighbor.cpp: // else create a new identical list except non-skip -neighbor.cpp: // for new list, set neigh = 1, skip = 0, no skip vec/array, -neighbor.cpp: // copy unique flag (since copy_request() will not do it) -neighbor.cpp: // note: parents of skip lists do not have associated history list -neighbor.cpp: // b/c child skip lists store their own history info -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp: adjust newton/oneside parent settings if children require onesided skipping -neighbor.cpp: this is needed because line/gran and tri/gran pair styles -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // only examine NeighRequests added by morph_skip() -neighbor.cpp: // only those with size attribute for granular systems -neighbor.cpp: // check children of this list -neighbor.cpp: // only consider JRQ pair, size lists that skip from Irq list -neighbor.cpp: // onesided = -1 if no children -neighbor.cpp: // onesided = 0/1 = child granonesided value if same for all children -neighbor.cpp: // onesided = 2 if children have different granonesided values -neighbor.cpp: // if onesided = 2, parent has children with both granonesided = 0/1 -neighbor.cpp: // force parent newton off (newton = 2) to enable onesided skip by child -neighbor.cpp: // set parent granonesided = 0, so it stores all neighs in usual manner -neighbor.cpp: // set off2on = 1 for all children, since they expect newton on lists -neighbor.cpp: // this is b/c granonesided only set by line/gran and tri/gran which -neighbor.cpp: // both require system newton on -neighbor.cpp: // only consider JRQ pair, size lists that skip from Irq list -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // only processing half lists -neighbor.cpp: // Kokkos doesn't yet support half from full -neighbor.cpp: // these lists are created other ways, no need for halffull -neighbor.cpp: // do want to process skip lists -neighbor.cpp: // check all other lists -neighbor.cpp: // can only derive from a perpetual full list -neighbor.cpp: // newton setting of derived list does not matter -neighbor.cpp: // these flags must be same, -neighbor.cpp: // else 2 lists do not store same pairs -neighbor.cpp: // or their data structures are different -neighbor.cpp: // this includes custom cutoff set by requestor -neighbor.cpp: // no need to check respaouter b/c it stores same pairs -neighbor.cpp: // no need to check dnum b/c only set for history -neighbor.cpp: // skip flag must be same -neighbor.cpp: // if both are skip lists, skip info must match -neighbor.cpp: // 2 lists are a match -neighbor.cpp: // if matching list exists, point to it -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // this list is already a copy list due to another morph method -neighbor.cpp: // these lists are created other ways, no need to copy -neighbor.cpp: // skip lists are eligible to become a copy list -neighbor.cpp: // check all other lists -neighbor.cpp: // other list is already copied from this one -neighbor.cpp: // other list (jrq) to copy from must be perpetual -neighbor.cpp: // list that becomes a copy list (irq) can be perpetual or occasional -neighbor.cpp: // if both lists are perpetual, require j < i -neighbor.cpp: // to prevent circular dependence with 3 or more copies of a list -neighbor.cpp: // both lists must be half, or both full -neighbor.cpp: // both lists must be newton on, or both newton off -neighbor.cpp: // IJ newton = 1 for newton on, 2 for newton off -neighbor.cpp: // ok for non-ghost list to copy from ghost list, but not vice versa -neighbor.cpp: // these flags must be same, -neighbor.cpp: // else 2 lists do not store same pairs -neighbor.cpp: // or their data structures are different -neighbor.cpp: // this includes custom cutoff set by requestor -neighbor.cpp: // no need to check respaouter b/c it stores same pairs -neighbor.cpp: // no need to check omp b/c it stores same pairs -neighbor.cpp: // no need to check dnum b/c only set for history -neighbor.cpp: // NOTE: need check for 2 Kokkos flags? -neighbor.cpp: // skip flag must be same -neighbor.cpp: // if both are skip lists, skip info must match -neighbor.cpp: // 2 lists are a match -neighbor.cpp: // turn list I into a copy of list J -neighbor.cpp: // do not copy a list from another copy list, but from its parent list -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // set flags that determine which topology neighbor classes to use -neighbor.cpp: // these settings could change from run to run, depending on fixes defined -neighbor.cpp: // bonds,etc can only be broken for atom->molecular = 1, not 2 -neighbor.cpp: // SHAKE sets bonds and angles negative -neighbor.cpp: // gcmc sets all bonds, angles, etc negative -neighbor.cpp: // bond_quartic sets bonds to 0 -neighbor.cpp: // delete_bonds sets all interactions negative -neighbor.cpp: // sync on/off settings across all procs -neighbor.cpp: // instantiate NTopo classes -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: fprintf(out," max neighbors/atom: %d, page size: %d\n", -neighbor.cpp: ceil(bbox[0]/binsize), ceil(bbox[1]/binsize), -neighbor.cpp: ceil(bbox[2]/binsize)); -neighbor.cpp: "perpetual/occasional/extra = %d %d %d\n", -neighbor.cpp: // order these to get single output of most relevant -neighbor.cpp: fprintf(out,", half/full from (%d)",rq->halffulllist+1); -neighbor.cpp: // list of neigh list attributes -neighbor.cpp: /* -neighbor.cpp: */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // no binning needed -neighbor.cpp: // use request settings to match exactly one NBin class mask -neighbor.cpp: // checks are bitwise using NeighConst bit masks -neighbor.cpp: // require match of these request flags and mask bits -neighbor.cpp: // (!A != !B) is effectively a logical xor -neighbor.cpp: // error return if matched none -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // no stencil creation needed -neighbor.cpp: // convert newton request to newtflag = on or off -neighbor.cpp: //printf("STENCIL RQ FLAGS: hff %d %d n %d g %d s %d newtflag %d\n", -neighbor.cpp: // rq->half,rq->full,rq->newton,rq->ghost,rq->ssa, -neighbor.cpp: // newtflag); -neighbor.cpp: // use request and system settings to match exactly one NStencil class mask -neighbor.cpp: // checks are bitwise using NeighConst bit masks -neighbor.cpp: //printf("III %d: half %d full %d newton %d newtoff %d ghost %d ssa %d\n", -neighbor.cpp: // i,mask & NS_HALF,mask & NS_FULL,mask & NS_NEWTON, -neighbor.cpp: // mask & NS_NEWTOFF,mask & NS_GHOST,mask & NS_SSA); -neighbor.cpp: // exactly one of half or full is set and must match -neighbor.cpp: // newtflag is on or off and must match -neighbor.cpp: // require match of these request flags and mask bits -neighbor.cpp: // (!A != !B) is effectively a logical xor -neighbor.cpp: // neighbor style is BIN or MULTI and must match -neighbor.cpp: // dimension is 2 or 3 and must match -neighbor.cpp: // domain triclinic flag is on or off and must match -neighbor.cpp: // error return if matched none -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // no neighbor list build performed -neighbor.cpp: // error check for includegroup with ghost neighbor request -neighbor.cpp: // convert newton request to newtflag = on or off -neighbor.cpp: //printf("PAIR RQ FLAGS: hf %d %d n %d g %d sz %d gos %d r %d b %d o %d i %d " -neighbor.cpp: // "kk %d %d ss %d dn %d sk %d cp %d hf %d oo %d\n", -neighbor.cpp: // rq->half,rq->full,rq->newton,rq->ghost,rq->size, -neighbor.cpp: // rq->granonesided,rq->respaouter,rq->bond,rq->omp,rq->intel, -neighbor.cpp: // rq->kokkos_host,rq->kokkos_device,rq->ssa,rq->dnum, -neighbor.cpp: // rq->skip,rq->copy,rq->halffull,rq->off2on); -neighbor.cpp: // use request and system settings to match exactly one NPair class mask -neighbor.cpp: // checks are bitwise using NeighConst bit masks -neighbor.cpp: //printf(" PAIR NAMES i %d %d name %s mask %d\n",i,nrequest, -neighbor.cpp: // pairnames[i],pairmasks[i]); -neighbor.cpp: // if copy request, no further checks needed, just return or continue -neighbor.cpp: // Kokkos device/host flags must also match in order to copy -neighbor.cpp: // exactly one of half or full is set and must match -neighbor.cpp: // newtflag is on or off and must match -neighbor.cpp: // if molecular on, do not match ATOMONLY (b/c a MOLONLY Npair exists) -neighbor.cpp: // if molecular off, do not match MOLONLY (b/c an ATOMONLY Npair exists) -neighbor.cpp: // require match of these request flags and mask bits -neighbor.cpp: // (!A != !B) is effectively a logical xor -neighbor.cpp: // neighbor style is one of NSQ,BIN,MULTI and must match -neighbor.cpp: // domain triclinic flag is on or off and must match -neighbor.cpp: // error return if matched none -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp: called before run and every reneighbor if box size/shape changes -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // invoke setup_bins() for all NBin -neighbor.cpp: // actual binning is performed in build() -neighbor.cpp: // invoke create_setup() and create() for all perpetual NStencil -neighbor.cpp: // same ops performed for occasional lists in build_one() -neighbor.cpp:/* ---------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp: new trigger = 1/2 of reduced skin distance -neighbor.cpp: for orthogonal box, only need 2 lo/hi corners -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // check that using special bond flags will not overflow neigh lists -neighbor.cpp: // store current atom positions and box size if needed -neighbor.cpp: // bin atoms for all NBin instances -neighbor.cpp: // not just NBin associated with perpetual lists -neighbor.cpp: // b/c cannot wait to bin occasional lists in build_one() call -neighbor.cpp: // if bin then, atoms may have moved outside of proc domain & bin extent, -neighbor.cpp: // leading to errors or even a crash -neighbor.cpp: // build pairwise lists for all perpetual NPair/NeighList -neighbor.cpp: // grow() with nlocal/nall args so that only realloc if have to -neighbor.cpp: // build topology lists for bonds/angles/etc -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp: copy their list info back to Neighbor for access by bond/angle/etc classes -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: // check if list structure is initialized -neighbor.cpp: // build_one() should never be invoked on a perpetual list -neighbor.cpp: // no need to build if already built since last re-neighbor -neighbor.cpp: // preflag is set by fix bond/create and fix bond/swap -neighbor.cpp: // b/c they invoke build_one() on same step neigh list is re-built, -neighbor.cpp: // but before re-build, so need to use ">" instead of ">=" -neighbor.cpp: // if this is copy list and parent is occasional list, -neighbor.cpp: // or this is halffull and parent is occasional list, -neighbor.cpp: // insure parent is current -neighbor.cpp: // create stencil if hasn't been created since last setup_bins() call -neighbor.cpp: // build the list -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp: } else if (strcmp(arg[iarg+1],"molecule/inter") == 0 || -neighbor.cpp: strcmp(arg[iarg+1],"molecule/intra") == 0) { -neighbor.cpp: if (strcmp(arg[iarg+1],"molecule/intra") == 0) -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neighbor.cpp:/* ---------------------------------------------------------------------- -neighbor.cpp:------------------------------------------------------------------------- */ -neigh_list.cpp:/* ---------------------------------------------------------------------- -neigh_list.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -neigh_list.cpp: http://lammps.sandia.gov, Sandia National Laboratories -neigh_list.cpp:------------------------------------------------------------------------- */ -neigh_list.cpp:enum{NSQ,BIN,MULTI}; // also in Neighbor -neigh_list.cpp:/* ---------------------------------------------------------------------- */ -neigh_list.cpp: // initializations -neigh_list.cpp: // defaults, but may be reset by post_constructor() -neigh_list.cpp: // ptrs -neigh_list.cpp: // Kokkos package -neigh_list.cpp: // USER-DPD package -neigh_list.cpp:/* ---------------------------------------------------------------------- */ -neigh_list.cpp:/* ---------------------------------------------------------------------- -neigh_list.cpp: cannot do this in constructor b/c not all NeighLists are allocated yet -neigh_list.cpp: respaouter -> set listinner/listmiddle for other rRESPA lists -neigh_list.cpp:------------------------------------------------------------------------- */ -neigh_list.cpp: // copy request settings used by list itself -neigh_list.cpp:/* ---------------------------------------------------------------------- */ -neigh_list.cpp:/* ---------------------------------------------------------------------- -neigh_list.cpp: grow per-atom data to allow for nlocal/nall atoms -neigh_list.cpp:------------------------------------------------------------------------- */ -neigh_list.cpp: // trigger grow() in children before possible return -neigh_list.cpp: // skip if data structs are already big enough -neigh_list.cpp:/* ---------------------------------------------------------------------- -neigh_list.cpp:------------------------------------------------------------------------- */ -neigh_list.cpp: printf("Neighbor list/request %d:\n",index); -neigh_list.cpp: printf(" %d = half/full\n",rq->halffull); -neigh_list.cpp: printf(" %d = history/partner\n",rq->history_partner); -neigh_list.cpp:/* ---------------------------------------------------------------------- -neigh_list.cpp:------------------------------------------------------------------------- */ -neigh_request.cpp:/* ---------------------------------------------------------------------- -neigh_request.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -neigh_request.cpp: http://lammps.sandia.gov, Sandia National Laboratories -neigh_request.cpp:------------------------------------------------------------------------- */ -neigh_request.cpp:/* ---------------------------------------------------------------------- */ -neigh_request.cpp: // default ID = 0 -neigh_request.cpp: // class user of list: default is pair request -neigh_request.cpp: // only one is set to 1 -neigh_request.cpp: // kind of list: default is half neighbor list -neigh_request.cpp: // only one is set to 1 -neigh_request.cpp: // attribute flags, mutiple can be set to 1 -neigh_request.cpp: // default is every reneighboring, not occasional -neigh_request.cpp: // default is use newton_pair setting in force -neigh_request.cpp: // default is no neighbors of ghosts -neigh_request.cpp: // default is use cutoffs, not size of particles -neigh_request.cpp: // default is no additional neighbor history info -neigh_request.cpp: // default is no one-sided sphere/surface interactions (when size = 1) -neigh_request.cpp: // default is neighbors of atoms, not bonds -neigh_request.cpp: // default is no multilevel rRESPA neighbors -neigh_request.cpp: // default is no OpenMP multi-threaded neighbor list build -neigh_request.cpp: // default is no Intel-specific neighbor list build -neigh_request.cpp: // default is no Kokkos neighbor list build -neigh_request.cpp: // default is no Shardlow Splitting Algorithm (SSA) neighbor list build -neigh_request.cpp: // default is no storage of auxiliary floating point values -neigh_request.cpp: // skip info, default is no skipping -neigh_request.cpp: // only set when command = 1; -neigh_request.cpp: // info set by Neighbor class when morphing original requests -neigh_request.cpp: // internal settings -neigh_request.cpp:/* ---------------------------------------------------------------------- */ -neigh_request.cpp:/* ---------------------------------------------------------------------- -neigh_request.cpp:------------------------------------------------------------------------- */ -neigh_request.cpp: // check for match of requestor_instance and instance counter -neigh_request.cpp: // prevents an old fix from being unfix/refix in same memory location -neigh_request.cpp: // stored in requestor, and thus appearing old, when really new -neigh_request.cpp: // only needed for classes with persistent neigh lists: Pair, Fix, Compute -neigh_request.cpp: // only compare settings made by requestors -neigh_request.cpp: // not settings made later by Neighbor class -neigh_request.cpp:/* ---------------------------------------------------------------------- -neigh_request.cpp:------------------------------------------------------------------------- */ -neigh_request.cpp:/* ---------------------------------------------------------------------- -neigh_request.cpp: skipflag = 1 to copy skip vector/array -neigh_request.cpp:------------------------------------------------------------------------- */ -npair_copy.cpp:/* ---------------------------------------------------------------------- -npair_copy.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_copy.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_copy.cpp:------------------------------------------------------------------------- */ -npair_copy.cpp:/* ---------------------------------------------------------------------- */ -npair_copy.cpp:/* ---------------------------------------------------------------------- -npair_copy.cpp:------------------------------------------------------------------------- */ -npair.cpp:/* ---------------------------------------------------------------------- -npair.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair.cpp:------------------------------------------------------------------------- */ -npair.cpp:/* ---------------------------------------------------------------------- */ -npair.cpp:/* ---------------------------------------------------------------------- */ -npair.cpp:/* ---------------------------------------------------------------------- */ -npair.cpp:/* ---------------------------------------------------------------------- -npair.cpp:------------------------------------------------------------------------- */ -npair.cpp: // general params -npair.cpp: // exclusion info -npair.cpp: // special info -npair.cpp: // overwrite per-type Neighbor cutoffs with custom value set by requestor -npair.cpp: // only works for style = BIN (checked by Neighbor class) -npair.cpp:/* ---------------------------------------------------------------------- -npair.cpp:------------------------------------------------------------------------- */ -npair.cpp:/* ---------------------------------------------------------------------- -npair.cpp:------------------------------------------------------------------------- */ -npair.cpp:/* ---------------------------------------------------------------------- -npair.cpp:------------------------------------------------------------------------- */ -npair.cpp: // set here, since build_setup() always called before build() -npair.cpp:/* ---------------------------------------------------------------------- -npair.cpp:------------------------------------------------------------------------- */ -npair.cpp: // intra-chain: exclude i-j pair if in same molecule -npair.cpp: // inter-chain: exclude i-j pair if in different molecules -npair.cpp:/* ---------------------------------------------------------------------- -npair.cpp: take special care to insure ghosts are in correct bins even w/ roundoff -npair.cpp:------------------------------------------------------------------------- */ -npair.cpp:/* ---------------------------------------------------------------------- -npair.cpp:------------------------------------------------------------------------- */ -npair_full_bin_atomonly.cpp:/* ---------------------------------------------------------------------- -npair_full_bin_atomonly.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_full_bin_atomonly.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_full_bin_atomonly.cpp:------------------------------------------------------------------------- */ -npair_full_bin_atomonly.cpp:/* ---------------------------------------------------------------------- */ -npair_full_bin_atomonly.cpp:/* ---------------------------------------------------------------------- -npair_full_bin_atomonly.cpp:------------------------------------------------------------------------- */ -npair_full_bin_atomonly.cpp: // loop over all atoms in surrounding bins in stencil including self -npair_full_bin_atomonly.cpp: // skip i = j -npair_full_bin.cpp:/* ---------------------------------------------------------------------- -npair_full_bin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_full_bin.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_full_bin.cpp:------------------------------------------------------------------------- */ -npair_full_bin.cpp:/* ---------------------------------------------------------------------- */ -npair_full_bin.cpp:/* ---------------------------------------------------------------------- -npair_full_bin.cpp:------------------------------------------------------------------------- */ -npair_full_bin.cpp: // loop over all atoms in surrounding bins in stencil including self -npair_full_bin.cpp: // skip i = j -npair_full_bin_ghost.cpp:/* ---------------------------------------------------------------------- -npair_full_bin_ghost.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_full_bin_ghost.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_full_bin_ghost.cpp:------------------------------------------------------------------------- */ -npair_full_bin_ghost.cpp:/* ---------------------------------------------------------------------- */ -npair_full_bin_ghost.cpp:/* ---------------------------------------------------------------------- -npair_full_bin_ghost.cpp:------------------------------------------------------------------------- */ -npair_full_bin_ghost.cpp: // loop over owned & ghost atoms, storing neighbors -npair_full_bin_ghost.cpp: // loop over all atoms in surrounding bins in stencil including self -npair_full_bin_ghost.cpp: // when i is a ghost atom, must check if stencil bin is out of bounds -npair_full_bin_ghost.cpp: // skip i = j -npair_full_bin_ghost.cpp: // no molecular test when i = ghost atom -npair_full_multi.cpp:/* ---------------------------------------------------------------------- -npair_full_multi.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_full_multi.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_full_multi.cpp:------------------------------------------------------------------------- */ -npair_full_multi.cpp:/* ---------------------------------------------------------------------- */ -npair_full_multi.cpp:/* ---------------------------------------------------------------------- -npair_full_multi.cpp:------------------------------------------------------------------------- */ -npair_full_multi.cpp: // loop over all atoms in other bins in stencil, including self -npair_full_multi.cpp: // skip if i,j neighbor cutoff is less than bin distance -npair_full_multi.cpp: // skip i = j -npair_full_nsq.cpp:/* ---------------------------------------------------------------------- -npair_full_nsq.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_full_nsq.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_full_nsq.cpp:------------------------------------------------------------------------- */ -npair_full_nsq.cpp:/* ---------------------------------------------------------------------- */ -npair_full_nsq.cpp:/* ---------------------------------------------------------------------- -npair_full_nsq.cpp:------------------------------------------------------------------------- */ -npair_full_nsq.cpp: // loop over all atoms, owned and ghost -npair_full_nsq.cpp: // skip i = j -npair_full_nsq_ghost.cpp:/* ---------------------------------------------------------------------- -npair_full_nsq_ghost.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_full_nsq_ghost.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_full_nsq_ghost.cpp:------------------------------------------------------------------------- */ -npair_full_nsq_ghost.cpp:/* ---------------------------------------------------------------------- */ -npair_full_nsq_ghost.cpp:/* ---------------------------------------------------------------------- -npair_full_nsq_ghost.cpp:------------------------------------------------------------------------- */ -npair_full_nsq_ghost.cpp: // loop over owned & ghost atoms, storing neighbors -npair_full_nsq_ghost.cpp: // loop over all atoms, owned and ghost -npair_full_nsq_ghost.cpp: // skip i = j -npair_full_nsq_ghost.cpp: // no molecular test when i = ghost atom -npair_half_bin_atomonly_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_bin_atomonly_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_bin_atomonly_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_bin_atomonly_newton.cpp:------------------------------------------------------------------------- */ -npair_half_bin_atomonly_newton.cpp:/* ---------------------------------------------------------------------- */ -npair_half_bin_atomonly_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_bin_atomonly_newton.cpp:------------------------------------------------------------------------- */ -npair_half_bin_atomonly_newton.cpp: // loop over rest of atoms in i's bin, ghosts are at end of linked list -npair_half_bin_atomonly_newton.cpp: // if j is owned atom, store it, since j is beyond i in linked list -npair_half_bin_atomonly_newton.cpp: // if j is ghost, only store if j coords are "above and to the right" of i -npair_half_bin_atomonly_newton.cpp: // loop over all atoms in other bins in stencil, store every pair -npair_half_bin_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_bin_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_bin_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_bin_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_bin_newtoff.cpp:/* ---------------------------------------------------------------------- */ -npair_half_bin_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_bin_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_bin_newtoff.cpp: // loop over all atoms in other bins in stencil including self -npair_half_bin_newtoff.cpp: // only store pair if i < j -npair_half_bin_newtoff.cpp: // stores own/own pairs only once -npair_half_bin_newtoff.cpp: // stores own/ghost pairs on both procs -npair_half_bin_newtoff.cpp: // OLD: if (which >= 0) neighptr[n++] = j ^ (which << SBBITS); -npair_half_bin_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- -npair_half_bin_newtoff_ghost.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_bin_newtoff_ghost.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_bin_newtoff_ghost.cpp:------------------------------------------------------------------------- */ -npair_half_bin_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- */ -npair_half_bin_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- -npair_half_bin_newtoff_ghost.cpp:------------------------------------------------------------------------- */ -npair_half_bin_newtoff_ghost.cpp: // loop over all atoms in other bins in stencil including self -npair_half_bin_newtoff_ghost.cpp: // when i is a ghost atom, must check if stencil bin is out of bounds -npair_half_bin_newtoff_ghost.cpp: // only store pair if i < j -npair_half_bin_newtoff_ghost.cpp: // stores own/own pairs only once -npair_half_bin_newtoff_ghost.cpp: // stores own/ghost pairs with owned atom only, on both procs -npair_half_bin_newtoff_ghost.cpp: // stores ghost/ghost pairs only once -npair_half_bin_newtoff_ghost.cpp: // no molecular test when i = ghost atom -npair_half_bin_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_bin_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_bin_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_bin_newton.cpp:------------------------------------------------------------------------- */ -npair_half_bin_newton.cpp:/* ---------------------------------------------------------------------- */ -npair_half_bin_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_bin_newton.cpp:------------------------------------------------------------------------- */ -npair_half_bin_newton.cpp: // loop over rest of atoms in i's bin, ghosts are at end of linked list -npair_half_bin_newton.cpp: // if j is owned atom, store it, since j is beyond i in linked list -npair_half_bin_newton.cpp: // if j is ghost, only store if j coords are "above and to the right" of i -npair_half_bin_newton.cpp: // OLD: if (which >= 0) neighptr[n++] = j ^ (which << SBBITS); -npair_half_bin_newton.cpp: // loop over all atoms in other bins in stencil, store every pair -npair_half_bin_newton.cpp: // OLD: if (which >= 0) neighptr[n++] = j ^ (which << SBBITS); -npair_half_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- -npair_half_bin_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_bin_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_bin_newton_tri.cpp:------------------------------------------------------------------------- */ -npair_half_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- */ -npair_half_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- -npair_half_bin_newton_tri.cpp:------------------------------------------------------------------------- */ -npair_half_bin_newton_tri.cpp: // loop over all atoms in bins in stencil -npair_half_bin_newton_tri.cpp: // pairs for atoms j "below" i are excluded -npair_half_bin_newton_tri.cpp: // below = lower z or (equal z and lower y) or (equal zy and lower x) -npair_half_bin_newton_tri.cpp: // (equal zyx and j <= i) -npair_half_bin_newton_tri.cpp: // latter excludes self-self interaction but allows superposed atoms -npair_halffull_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_halffull_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_halffull_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_halffull_newtoff.cpp:------------------------------------------------------------------------- */ -npair_halffull_newtoff.cpp:/* ---------------------------------------------------------------------- */ -npair_halffull_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_halffull_newtoff.cpp:------------------------------------------------------------------------- */ -npair_halffull_newtoff.cpp: // loop over atoms in full list -npair_halffull_newtoff.cpp: // loop over parent full list -npair_halffull_newton.cpp:/* ---------------------------------------------------------------------- -npair_halffull_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_halffull_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_halffull_newton.cpp:------------------------------------------------------------------------- */ -npair_halffull_newton.cpp:/* ---------------------------------------------------------------------- */ -npair_halffull_newton.cpp:/* ---------------------------------------------------------------------- -npair_halffull_newton.cpp:------------------------------------------------------------------------- */ -npair_halffull_newton.cpp: // loop over parent full list -npair_halffull_newton.cpp: // loop over full neighbor list -npair_half_multi_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_multi_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_multi_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_multi_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_multi_newtoff.cpp:/* ---------------------------------------------------------------------- */ -npair_half_multi_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_multi_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_multi_newtoff.cpp: // loop over all atoms in other bins in stencil including self -npair_half_multi_newtoff.cpp: // only store pair if i < j -npair_half_multi_newtoff.cpp: // skip if i,j neighbor cutoff is less than bin distance -npair_half_multi_newtoff.cpp: // stores own/own pairs only once -npair_half_multi_newtoff.cpp: // stores own/ghost pairs on both procs -npair_half_multi_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_multi_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_multi_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_multi_newton.cpp:------------------------------------------------------------------------- */ -npair_half_multi_newton.cpp:/* ---------------------------------------------------------------------- */ -npair_half_multi_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_multi_newton.cpp:------------------------------------------------------------------------- */ -npair_half_multi_newton.cpp: // loop over rest of atoms in i's bin, ghosts are at end of linked list -npair_half_multi_newton.cpp: // if j is owned atom, store it, since j is beyond i in linked list -npair_half_multi_newton.cpp: // if j is ghost, only store if j coords are "above and to the right" of i -npair_half_multi_newton.cpp: // loop over all atoms in other bins in stencil, store every pair -npair_half_multi_newton.cpp: // skip if i,j neighbor cutoff is less than bin distance -npair_half_multi_newton_tri.cpp:/* ---------------------------------------------------------------------- -npair_half_multi_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_multi_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_multi_newton_tri.cpp:------------------------------------------------------------------------- */ -npair_half_multi_newton_tri.cpp:/* ---------------------------------------------------------------------- */ -npair_half_multi_newton_tri.cpp:/* ---------------------------------------------------------------------- -npair_half_multi_newton_tri.cpp:------------------------------------------------------------------------- */ -npair_half_multi_newton_tri.cpp: // loop over all atoms in bins, including self, in stencil -npair_half_multi_newton_tri.cpp: // skip if i,j neighbor cutoff is less than bin distance -npair_half_multi_newton_tri.cpp: // bins below self are excluded from stencil -npair_half_multi_newton_tri.cpp: // pairs for atoms j "below" i are excluded -npair_half_multi_newton_tri.cpp: // below = lower z or (equal z and lower y) or (equal zy and lower x) -npair_half_multi_newton_tri.cpp: // (equal zyx and j <= i) -npair_half_multi_newton_tri.cpp: // latter excludes self-self interaction but allows superposed atoms -npair_half_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_nsq_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_nsq_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_nsq_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- */ -npair_half_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_nsq_newtoff.cpp: N^2 / 2 search for neighbor pairs with partial Newton's 3rd law -npair_half_nsq_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_nsq_newtoff.cpp: // loop over remaining atoms, owned and ghost -npair_half_nsq_newtoff.cpp: // only store pair if i < j -npair_half_nsq_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- -npair_half_nsq_newtoff_ghost.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_nsq_newtoff_ghost.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_nsq_newtoff_ghost.cpp:------------------------------------------------------------------------- */ -npair_half_nsq_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- */ -npair_half_nsq_newtoff_ghost.cpp:/* ---------------------------------------------------------------------- -npair_half_nsq_newtoff_ghost.cpp: N^2 / 2 search for neighbor pairs with partial Newton's 3rd law -npair_half_nsq_newtoff_ghost.cpp:------------------------------------------------------------------------- */ -npair_half_nsq_newtoff_ghost.cpp: // loop over owned & ghost atoms, storing neighbors -npair_half_nsq_newtoff_ghost.cpp: // loop over remaining atoms, owned and ghost -npair_half_nsq_newtoff_ghost.cpp: // only store pair if i < j -npair_half_nsq_newtoff_ghost.cpp: // stores own/own pairs only once -npair_half_nsq_newtoff_ghost.cpp: // stores own/ghost pairs with owned atom only, on both procs -npair_half_nsq_newtoff_ghost.cpp: // stores ghost/ghost pairs only once -npair_half_nsq_newtoff_ghost.cpp: // no molecular test when i = ghost atom -npair_half_nsq_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_nsq_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_nsq_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_nsq_newton.cpp:------------------------------------------------------------------------- */ -npair_half_nsq_newton.cpp:/* ---------------------------------------------------------------------- */ -npair_half_nsq_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_nsq_newton.cpp: N^2 / 2 search for neighbor pairs with full Newton's 3rd law -npair_half_nsq_newton.cpp:------------------------------------------------------------------------- */ -npair_half_nsq_newton.cpp: // loop over remaining atoms, owned and ghost -npair_half_nsq_newton.cpp: // itag = jtag is possible for long cutoffs that include images of self -npair_half_respa_bin_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_respa_bin_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_respa_bin_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_respa_bin_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_respa_bin_newtoff.cpp:/* ---------------------------------------------------------------------- */ -npair_half_respa_bin_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_respa_bin_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_respa_bin_newtoff.cpp: // loop over all atoms in surrounding bins in stencil including self -npair_half_respa_bin_newtoff.cpp: // only store pair if i < j -npair_half_respa_bin_newtoff.cpp: // stores own/own pairs only once -npair_half_respa_bin_newtoff.cpp: // stores own/ghost pairs on both procs -npair_half_respa_bin_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_respa_bin_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_respa_bin_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_respa_bin_newton.cpp:------------------------------------------------------------------------- */ -npair_half_respa_bin_newton.cpp:/* ---------------------------------------------------------------------- */ -npair_half_respa_bin_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_respa_bin_newton.cpp:------------------------------------------------------------------------- */ -npair_half_respa_bin_newton.cpp: // loop over rest of atoms in i's bin, ghosts are at end of linked list -npair_half_respa_bin_newton.cpp: // if j is owned atom, store it, since j is beyond i in linked list -npair_half_respa_bin_newton.cpp: // if j is ghost, only store if j coords are "above and to the right" of i -npair_half_respa_bin_newton.cpp: // loop over all atoms in other bins in stencil, store every pair -npair_half_respa_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- -npair_half_respa_bin_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_respa_bin_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_respa_bin_newton_tri.cpp:------------------------------------------------------------------------- */ -npair_half_respa_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- */ -npair_half_respa_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- -npair_half_respa_bin_newton_tri.cpp:------------------------------------------------------------------------- */ -npair_half_respa_bin_newton_tri.cpp: // loop over all atoms in bins in stencil -npair_half_respa_bin_newton_tri.cpp: // pairs for atoms j "below" i are excluded -npair_half_respa_bin_newton_tri.cpp: // below = lower z or (equal z and lower y) or (equal zy and lower x) -npair_half_respa_bin_newton_tri.cpp: // (equal zyx and j <= i) -npair_half_respa_bin_newton_tri.cpp: // latter excludes self-self interaction but allows superposed atoms -npair_half_respa_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_respa_nsq_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_respa_nsq_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_respa_nsq_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_respa_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- */ -npair_half_respa_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_respa_nsq_newtoff.cpp: N^2 / 2 search for neighbor pairs with partial Newton's 3rd law -npair_half_respa_nsq_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_respa_nsq_newtoff.cpp: // loop over remaining atoms, owned and ghost -npair_half_respa_nsq_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_respa_nsq_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_respa_nsq_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_respa_nsq_newton.cpp:------------------------------------------------------------------------- */ -npair_half_respa_nsq_newton.cpp:/* ---------------------------------------------------------------------- */ -npair_half_respa_nsq_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_respa_nsq_newton.cpp: N^2 / 2 search for neighbor pairs with full Newton's 3rd law -npair_half_respa_nsq_newton.cpp:------------------------------------------------------------------------- */ -npair_half_respa_nsq_newton.cpp: // loop over remaining atoms, owned and ghost -npair_half_size_bin_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_size_bin_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_size_bin_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_size_bin_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_size_bin_newtoff.cpp:/* ---------------------------------------------------------------------- */ -npair_half_size_bin_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_size_bin_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_size_bin_newtoff.cpp: // loop over all atoms in surrounding bins in stencil including self -npair_half_size_bin_newtoff.cpp: // only store pair if i < j -npair_half_size_bin_newtoff.cpp: // stores own/own pairs only once -npair_half_size_bin_newtoff.cpp: // stores own/ghost pairs on both procs -npair_half_size_bin_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_size_bin_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_size_bin_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_size_bin_newton.cpp:------------------------------------------------------------------------- */ -npair_half_size_bin_newton.cpp:/* ---------------------------------------------------------------------- */ -npair_half_size_bin_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_size_bin_newton.cpp:------------------------------------------------------------------------- */ -npair_half_size_bin_newton.cpp: // loop over rest of atoms in i's bin, ghosts are at end of linked list -npair_half_size_bin_newton.cpp: // if j is owned atom, store it, since j is beyond i in linked list -npair_half_size_bin_newton.cpp: // if j is ghost, only store if j coords are "above and to the right" of i -npair_half_size_bin_newton.cpp: // loop over all atoms in other bins in stencil, store every pair -npair_half_size_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- -npair_half_size_bin_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_size_bin_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_size_bin_newton_tri.cpp:------------------------------------------------------------------------- */ -npair_half_size_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- */ -npair_half_size_bin_newton_tri.cpp:/* ---------------------------------------------------------------------- -npair_half_size_bin_newton_tri.cpp:------------------------------------------------------------------------- */ -npair_half_size_bin_newton_tri.cpp: // loop over all atoms in bins in stencil -npair_half_size_bin_newton_tri.cpp: // pairs for atoms j "below" i are excluded -npair_half_size_bin_newton_tri.cpp: // below = lower z or (equal z and lower y) or (equal zy and lower x) -npair_half_size_bin_newton_tri.cpp: // (equal zyx and j <= i) -npair_half_size_bin_newton_tri.cpp: // latter excludes self-self interaction but allows superposed atoms -npair_half_size_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_size_nsq_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_size_nsq_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_size_nsq_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_size_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- */ -npair_half_size_nsq_newtoff.cpp:/* ---------------------------------------------------------------------- -npair_half_size_nsq_newtoff.cpp: N^2 / 2 search for neighbor pairs with partial Newton's 3rd law -npair_half_size_nsq_newtoff.cpp:------------------------------------------------------------------------- */ -npair_half_size_nsq_newtoff.cpp: // loop over remaining atoms, owned and ghost -npair_half_size_nsq_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_size_nsq_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_half_size_nsq_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_half_size_nsq_newton.cpp:------------------------------------------------------------------------- */ -npair_half_size_nsq_newton.cpp:/* ---------------------------------------------------------------------- */ -npair_half_size_nsq_newton.cpp:/* ---------------------------------------------------------------------- -npair_half_size_nsq_newton.cpp: N^2 / 2 search for neighbor pairs with full Newton's 3rd law -npair_half_size_nsq_newton.cpp:------------------------------------------------------------------------- */ -npair_half_size_nsq_newton.cpp: // loop over remaining atoms, owned and ghost -npair_skip.cpp:/* ---------------------------------------------------------------------- -npair_skip.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_skip.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_skip.cpp:------------------------------------------------------------------------- */ -npair_skip.cpp:/* ---------------------------------------------------------------------- */ -npair_skip.cpp:/* ---------------------------------------------------------------------- -npair_skip.cpp:------------------------------------------------------------------------- */ -npair_skip.cpp: // loop over atoms in other list -npair_skip.cpp: // skip I atom entirely if iskip is set for type[I] -npair_skip.cpp: // skip I,J pair if ijskip is set for type[I],type[J] -npair_skip.cpp: // loop over parent non-skip list -npair_skip_respa.cpp:/* ---------------------------------------------------------------------- -npair_skip_respa.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_skip_respa.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_skip_respa.cpp:------------------------------------------------------------------------- */ -npair_skip_respa.cpp:/* ---------------------------------------------------------------------- */ -npair_skip_respa.cpp:/* ---------------------------------------------------------------------- -npair_skip_respa.cpp: this is for respa lists, copy the inner/middle values from parent -npair_skip_respa.cpp:------------------------------------------------------------------------- */ -npair_skip_respa.cpp: // loop over atoms in other list -npair_skip_respa.cpp: // skip I atom entirely if iskip is set for type[I] -npair_skip_respa.cpp: // skip I,J pair if ijskip is set for type[I],type[J] -npair_skip_respa.cpp: // loop over parent outer rRESPA list -npair_skip_respa.cpp: // loop over parent inner rRESPA list -npair_skip_respa.cpp: // loop over parent middle rRESPA list -npair_skip_size.cpp:/* ---------------------------------------------------------------------- -npair_skip_size.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_skip_size.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_skip_size.cpp:------------------------------------------------------------------------- */ -npair_skip_size.cpp:/* ---------------------------------------------------------------------- */ -npair_skip_size.cpp:/* ---------------------------------------------------------------------- -npair_skip_size.cpp: if list requests it, preserve shear history via fix shear/history -npair_skip_size.cpp:------------------------------------------------------------------------- */ -npair_skip_size.cpp: // loop over atoms in other list -npair_skip_size.cpp: // skip I atom entirely if iskip is set for type[I] -npair_skip_size.cpp: // skip I,J pair if ijskip is set for type[I],type[J] -npair_skip_size.cpp: // loop over parent non-skip size list and optionally its history info -npair_skip_size.cpp: // no numeric test for current touch -npair_skip_size.cpp: // just use FSH partner list to infer it -npair_skip_size.cpp: // would require distance calculation for spheres -npair_skip_size.cpp: // more complex calculation for surfs -npair_skip_size_off2on.cpp:/* ---------------------------------------------------------------------- -npair_skip_size_off2on.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_skip_size_off2on.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_skip_size_off2on.cpp:------------------------------------------------------------------------- */ -npair_skip_size_off2on.cpp:/* ---------------------------------------------------------------------- */ -npair_skip_size_off2on.cpp:/* ---------------------------------------------------------------------- -npair_skip_size_off2on.cpp: if list requests it, preserve shear history via fix shear/history -npair_skip_size_off2on.cpp:------------------------------------------------------------------------- */ -npair_skip_size_off2on.cpp: // loop over atoms in other list -npair_skip_size_off2on.cpp: // skip I atom entirely if iskip is set for type[I] -npair_skip_size_off2on.cpp: // skip I,J pair if ijskip is set for type[I],type[J] -npair_skip_size_off2on.cpp: // loop over parent non-skip size list and optionally its history info -npair_skip_size_off2on.cpp: // only keep I,J when J = ghost if Itag < Jtag -npair_skip_size_off2on.cpp: // no numeric test for current touch -npair_skip_size_off2on.cpp: // just use FSH partner list to infer it -npair_skip_size_off2on.cpp: // would require distance calculation for spheres -npair_skip_size_off2on.cpp: // more complex calculation for surfs -npair_skip_size_off2on_oneside.cpp:/* ---------------------------------------------------------------------- -npair_skip_size_off2on_oneside.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -npair_skip_size_off2on_oneside.cpp: http://lammps.sandia.gov, Sandia National Laboratories -npair_skip_size_off2on_oneside.cpp:------------------------------------------------------------------------- */ -npair_skip_size_off2on_oneside.cpp:/* ---------------------------------------------------------------------- */ -npair_skip_size_off2on_oneside.cpp:/* ---------------------------------------------------------------------- -npair_skip_size_off2on_oneside.cpp: if list requests it, preserve shear history via fix shear/history -npair_skip_size_off2on_oneside.cpp:------------------------------------------------------------------------- */ -npair_skip_size_off2on_oneside.cpp: // two loops over parent list required, one to count, one to store -npair_skip_size_off2on_oneside.cpp: // because onesided constraint means pair I,J may be stored with I or J -npair_skip_size_off2on_oneside.cpp: // so don't know in advance how much space to alloc for each atom's neighs -npair_skip_size_off2on_oneside.cpp: // first loop over atoms in other list to count neighbors -npair_skip_size_off2on_oneside.cpp: // skip I atom entirely if iskip is set for type[I] -npair_skip_size_off2on_oneside.cpp: // skip I,J pair if ijskip is set for type[I],type[J] -npair_skip_size_off2on_oneside.cpp: // loop over parent non-skip size list -npair_skip_size_off2on_oneside.cpp: // flip I,J if necessary to satisfy onesided constraint -npair_skip_size_off2on_oneside.cpp: // do not keep if I is now ghost -npair_skip_size_off2on_oneside.cpp: // allocate all per-atom neigh list chunks, including history -npair_skip_size_off2on_oneside.cpp: // second loop over atoms in other list to store neighbors -npair_skip_size_off2on_oneside.cpp: // skip I atom entirely if iskip is set for type[I] -npair_skip_size_off2on_oneside.cpp: // skip I,J pair if ijskip is set for type[I],type[J] -npair_skip_size_off2on_oneside.cpp: // loop over parent non-skip size list and optionally its history info -npair_skip_size_off2on_oneside.cpp: // flip I,J if necessary to satisfy onesided constraint -npair_skip_size_off2on_oneside.cpp: // do not keep if I is now ghost -npair_skip_size_off2on_oneside.cpp: // store j in neigh list, not joriginal, like other neigh methods -npair_skip_size_off2on_oneside.cpp: // OK, b/c there is no special list flagging for surfs -npair_skip_size_off2on_oneside.cpp: // no numeric test for current touch -npair_skip_size_off2on_oneside.cpp: // just use FSH partner list to infer it -npair_skip_size_off2on_oneside.cpp: // would require complex calculation for surfs -npair_skip_size_off2on_oneside.cpp: // only add atom I to ilist if it has neighbors -npair_skip_size_off2on_oneside.cpp: // fix shear/history allows for this in pre_exchange_onesided() -nstencil.cpp:/* ---------------------------------------------------------------------- -nstencil.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil.cpp:------------------------------------------------------------------------- */ -nstencil.cpp:enum{NSQ,BIN,MULTI}; // also in Neighbor -nstencil.cpp:/* ---------------------------------------------------------------------- -nstencil.cpp: invoked each time simulation box size/shape changes -nstencil.cpp: regardless of newton on/off or triclinic -nstencil.cpp: stencil follows same rules for half/full, newton on/off, triclinic -nstencil.cpp:------------------------------------------------------------------------- */ -nstencil.cpp:/* ---------------------------------------------------------------------- */ -nstencil.cpp:/* ---------------------------------------------------------------------- */ -nstencil.cpp:/* ---------------------------------------------------------------------- -nstencil.cpp:------------------------------------------------------------------------- */ -nstencil.cpp: // overwrite Neighbor cutoff with custom value set by requestor -nstencil.cpp: // only works for style = BIN (checked by Neighbor class) -nstencil.cpp:/* ---------------------------------------------------------------------- -nstencil.cpp:------------------------------------------------------------------------- */ -nstencil.cpp:/* ---------------------------------------------------------------------- -nstencil.cpp:------------------------------------------------------------------------- */ -nstencil.cpp: // sx,sy,sz = max range of stencil in each dim -nstencil.cpp: // smax = max possible size of entire 3d stencil -nstencil.cpp: // stencil will be empty if cutneighmax = 0.0 -nstencil.cpp: // reallocate stencil structs if necessary -nstencil.cpp: // for BIN and MULTI styles -nstencil.cpp:/* ---------------------------------------------------------------------- -nstencil.cpp:------------------------------------------------------------------------- */ -nstencil.cpp:/* ---------------------------------------------------------------------- */ -nstencil_full_bin_2d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_bin_2d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_full_bin_2d.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_full_bin_2d.cpp:------------------------------------------------------------------------- */ -nstencil_full_bin_2d.cpp:/* ---------------------------------------------------------------------- */ -nstencil_full_bin_2d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_bin_2d.cpp:------------------------------------------------------------------------- */ -nstencil_full_bin_3d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_bin_3d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_full_bin_3d.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_full_bin_3d.cpp:------------------------------------------------------------------------- */ -nstencil_full_bin_3d.cpp:/* ---------------------------------------------------------------------- */ -nstencil_full_bin_3d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_bin_3d.cpp:------------------------------------------------------------------------- */ -nstencil_full_ghost_bin_2d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_ghost_bin_2d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_full_ghost_bin_2d.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_full_ghost_bin_2d.cpp:------------------------------------------------------------------------- */ -nstencil_full_ghost_bin_2d.cpp:/* ---------------------------------------------------------------------- */ -nstencil_full_ghost_bin_2d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_ghost_bin_2d.cpp:------------------------------------------------------------------------- */ -nstencil_full_ghost_bin_3d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_ghost_bin_3d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_full_ghost_bin_3d.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_full_ghost_bin_3d.cpp:------------------------------------------------------------------------- */ -nstencil_full_ghost_bin_3d.cpp:/* ---------------------------------------------------------------------- */ -nstencil_full_ghost_bin_3d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_ghost_bin_3d.cpp:------------------------------------------------------------------------- */ -nstencil_full_multi_2d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_multi_2d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_full_multi_2d.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_full_multi_2d.cpp:------------------------------------------------------------------------- */ -nstencil_full_multi_2d.cpp:/* ---------------------------------------------------------------------- */ -nstencil_full_multi_2d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_multi_2d.cpp:------------------------------------------------------------------------- */ -nstencil_full_multi_3d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_multi_3d.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_full_multi_3d.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_full_multi_3d.cpp:------------------------------------------------------------------------- */ -nstencil_full_multi_3d.cpp:/* ---------------------------------------------------------------------- */ -nstencil_full_multi_3d.cpp:/* ---------------------------------------------------------------------- -nstencil_full_multi_3d.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_2d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_bin_2d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_bin_2d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_2d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_2d_newton.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_2d_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_bin_2d_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_bin_2d_newton.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_2d_newton.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_bin_2d_newton.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_2d_newton.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_2d_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_bin_2d_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_bin_2d_newton_tri.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_bin_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_2d_newton_tri.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_3d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_bin_3d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_bin_3d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_3d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_3d_newton.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_3d_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_bin_3d_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_bin_3d_newton.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_3d_newton.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_bin_3d_newton.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_3d_newton.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_3d_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_bin_3d_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_bin_3d_newton_tri.cpp:------------------------------------------------------------------------- */ -nstencil_half_bin_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_bin_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- -nstencil_half_bin_3d_newton_tri.cpp:------------------------------------------------------------------------- */ -nstencil_half_ghost_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_ghost_bin_2d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_ghost_bin_2d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_ghost_bin_2d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_ghost_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_ghost_bin_2d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_ghost_bin_2d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_ghost_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_ghost_bin_3d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_ghost_bin_3d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_ghost_bin_3d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_ghost_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_ghost_bin_3d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_ghost_bin_3d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_2d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_2d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_multi_2d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_multi_2d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_2d_newtoff.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_multi_2d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_2d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_2d_newton.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_2d_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_multi_2d_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_multi_2d_newton.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_2d_newton.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_multi_2d_newton.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_2d_newton.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_2d_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_multi_2d_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_multi_2d_newton_tri.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_multi_2d_newton_tri.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_2d_newton_tri.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_3d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_3d_newtoff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_multi_3d_newtoff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_multi_3d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_3d_newtoff.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_multi_3d_newtoff.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_3d_newtoff.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_3d_newton.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_3d_newton.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_multi_3d_newton.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_multi_3d_newton.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_3d_newton.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_multi_3d_newton.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_3d_newton.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_3d_newton_tri.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -nstencil_half_multi_3d_newton_tri.cpp: http://lammps.sandia.gov, Sandia National Laboratories -nstencil_half_multi_3d_newton_tri.cpp:------------------------------------------------------------------------- */ -nstencil_half_multi_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- */ -nstencil_half_multi_3d_newton_tri.cpp:/* ---------------------------------------------------------------------- -nstencil_half_multi_3d_newton_tri.cpp:------------------------------------------------------------------------- */ -ntopo_angle_all.cpp:/* ---------------------------------------------------------------------- -ntopo_angle_all.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_angle_all.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_angle_all.cpp:------------------------------------------------------------------------- */ -ntopo_angle_all.cpp:/* ---------------------------------------------------------------------- */ -ntopo_angle_all.cpp:/* ---------------------------------------------------------------------- */ -ntopo_angle_partial.cpp:/* ---------------------------------------------------------------------- -ntopo_angle_partial.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_angle_partial.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_angle_partial.cpp:------------------------------------------------------------------------- */ -ntopo_angle_partial.cpp:/* ---------------------------------------------------------------------- */ -ntopo_angle_partial.cpp:/* ---------------------------------------------------------------------- */ -ntopo_angle_template.cpp:/* ---------------------------------------------------------------------- -ntopo_angle_template.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_angle_template.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_angle_template.cpp:------------------------------------------------------------------------- */ -ntopo_angle_template.cpp:/* ---------------------------------------------------------------------- */ -ntopo_angle_template.cpp:/* ---------------------------------------------------------------------- */ -ntopo_bond_all.cpp:/* ---------------------------------------------------------------------- -ntopo_bond_all.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_bond_all.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_bond_all.cpp:------------------------------------------------------------------------- */ -ntopo_bond_all.cpp:/* ---------------------------------------------------------------------- */ -ntopo_bond_all.cpp:/* ---------------------------------------------------------------------- */ -ntopo_bond_partial.cpp:/* ---------------------------------------------------------------------- -ntopo_bond_partial.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_bond_partial.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_bond_partial.cpp:------------------------------------------------------------------------- */ -ntopo_bond_partial.cpp:/* ---------------------------------------------------------------------- */ -ntopo_bond_partial.cpp:/* ---------------------------------------------------------------------- */ -ntopo_bond_template.cpp:/* ---------------------------------------------------------------------- -ntopo_bond_template.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_bond_template.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_bond_template.cpp:------------------------------------------------------------------------- */ -ntopo_bond_template.cpp:/* ---------------------------------------------------------------------- */ -ntopo_bond_template.cpp:/* ---------------------------------------------------------------------- */ -ntopo.cpp:/* ---------------------------------------------------------------------- -ntopo.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo.cpp:------------------------------------------------------------------------- */ -ntopo.cpp:/* ---------------------------------------------------------------------- */ -ntopo.cpp:/* ---------------------------------------------------------------------- */ -ntopo.cpp:/* ---------------------------------------------------------------------- */ -ntopo.cpp: else maxbond = static_cast (LB_FACTOR * atom->nbonds / nprocs); -ntopo.cpp:/* ---------------------------------------------------------------------- */ -ntopo.cpp: else maxangle = static_cast (LB_FACTOR * atom->nangles / nprocs); -ntopo.cpp:/* ---------------------------------------------------------------------- */ -ntopo.cpp: else maxdihedral = static_cast (LB_FACTOR * atom->ndihedrals / nprocs); -ntopo.cpp:/* ---------------------------------------------------------------------- */ -ntopo.cpp: else maximproper = static_cast (LB_FACTOR * atom->nimpropers / nprocs); -ntopo.cpp:/* ---------------------------------------------------------------------- */ -ntopo.cpp:/* ---------------------------------------------------------------------- */ -ntopo.cpp: // check all 3 distances -ntopo.cpp: // in case angle potential computes any of them -ntopo.cpp:/* ---------------------------------------------------------------------- */ -ntopo.cpp: // check all 6 distances -ntopo.cpp: // in case dihedral/improper potential computes any of them -ntopo.cpp: error->all(FLERR,"Dihedral/improper extent > half of periodic box length"); -ntopo.cpp:/* ---------------------------------------------------------------------- */ -ntopo_dihedral_all.cpp:/* ---------------------------------------------------------------------- -ntopo_dihedral_all.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_dihedral_all.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_dihedral_all.cpp:------------------------------------------------------------------------- */ -ntopo_dihedral_all.cpp:/* ---------------------------------------------------------------------- */ -ntopo_dihedral_all.cpp:/* ---------------------------------------------------------------------- */ -ntopo_dihedral_partial.cpp:/* ---------------------------------------------------------------------- -ntopo_dihedral_partial.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_dihedral_partial.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_dihedral_partial.cpp:------------------------------------------------------------------------- */ -ntopo_dihedral_partial.cpp:/* ---------------------------------------------------------------------- */ -ntopo_dihedral_partial.cpp:/* ---------------------------------------------------------------------- */ -ntopo_dihedral_template.cpp:/* ---------------------------------------------------------------------- -ntopo_dihedral_template.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_dihedral_template.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_dihedral_template.cpp:------------------------------------------------------------------------- */ -ntopo_dihedral_template.cpp:/* ---------------------------------------------------------------------- */ -ntopo_dihedral_template.cpp:/* ---------------------------------------------------------------------- */ -ntopo_improper_all.cpp:/* ---------------------------------------------------------------------- -ntopo_improper_all.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_improper_all.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_improper_all.cpp:------------------------------------------------------------------------- */ -ntopo_improper_all.cpp:/* ---------------------------------------------------------------------- */ -ntopo_improper_all.cpp:/* ---------------------------------------------------------------------- */ -ntopo_improper_partial.cpp:/* ---------------------------------------------------------------------- -ntopo_improper_partial.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -ntopo_improper_partial.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_improper_partial.cpp:------------------------------------------------------------------------- */ -ntopo_improper_partial.cpp:/* ---------------------------------------------------------------------- */ -ntopo_improper_partial.cpp:/* ---------------------------------------------------------------------- */ -ntopo_improper_template.cpp:/* ---------------------------------------------------------------------- -ntopo_improper_template.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Templatel Simulator -ntopo_improper_template.cpp: http://lammps.sandia.gov, Sandia National Laboratories -ntopo_improper_template.cpp:------------------------------------------------------------------------- */ -ntopo_improper_template.cpp:/* ---------------------------------------------------------------------- */ -ntopo_improper_template.cpp:/* ---------------------------------------------------------------------- */ -output.cpp:/* ---------------------------------------------------------------------- -output.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -output.cpp: http://lammps.sandia.gov, Sandia National Laboratories -output.cpp:------------------------------------------------------------------------- */ -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp: // create default computes for temp,pressure,pe -output.cpp: // create default Thermo class -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp:/* ---------------------------------------------------------------------- */ -output.cpp:/* ---------------------------------------------------------------------- -output.cpp: perform output for setup of run/min -output.cpp: memflag = 0/1 for printing out memory usage -output.cpp:------------------------------------------------------------------------- */ -output.cpp: // perform dump at start of run only if: -output.cpp: // current timestep is multiple of every and last dump not >= this step -output.cpp: // this is first run after dump created and firstflag is set -output.cpp: // note that variable freq will not write unless triggered by firstflag -output.cpp: // set next_dump to multiple of every or variable value -output.cpp: // set next_dump_any to smallest next_dump -output.cpp: // wrap dumps that invoke computes and variable eval with clear/add -output.cpp: // if dump not written now, use addstep_compute_all() since don't know -output.cpp: // what computes the dump write would invoke -output.cpp: // if no dumps, set next_dump_any to last+1 so will not influence next -output.cpp: (ntimestep/every_dump[idump])*every_dump[idump] + every_dump[idump]; -output.cpp: // do not write restart files at start of run -output.cpp: // set next_restart values to multiple of every or variable value -output.cpp: // wrap variable eval with clear/add -output.cpp: // if no restarts, set next_restart to last+1 so will not influence next -output.cpp: (ntimestep/restart_every_single)*restart_every_single + -output.cpp: (ntimestep/restart_every_double)*restart_every_double + -output.cpp: // print memory usage unless being called between multiple runs -output.cpp: // set next_thermo to multiple of every or variable eval if var defined -output.cpp: // insure thermo output on last step of run -output.cpp: // thermo may invoke computes so wrap with clear/add -output.cpp: next_thermo = (ntimestep/thermo_every)*thermo_every + thermo_every; -output.cpp: // next = next timestep any output will be done -output.cpp:/* ---------------------------------------------------------------------- -output.cpp: do dump/restart before thermo so thermo CPU time will include them -output.cpp:------------------------------------------------------------------------- */ -output.cpp: // next_dump does not force output on last step of run -output.cpp: // wrap dumps that invoke computes or eval of variable with clear/add -output.cpp: // next_restart does not force output on last step of run -output.cpp: // for toggle = 0, replace "*" with current timestep in restart filename -output.cpp: // eval of variable may invoke computes so wrap with clear/add -output.cpp: // insure next_thermo forces output on last step of run -output.cpp: // thermo may invoke computes so wrap with clear/add -output.cpp: // next = next timestep any output will be done -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp: next_dump[idump] = (ntimestep/every_dump[idump])*every_dump[idump]; -output.cpp: // ivar_dump may not be initialized -output.cpp: (ntimestep/restart_every_single)*restart_every_single; -output.cpp: (ntimestep/restart_every_double)*restart_every_double; -output.cpp: next_thermo = (ntimestep/thermo_every)*thermo_every; -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp: // error checks -output.cpp: // extend Dump list if necessary -output.cpp: // initialize per-dump data to suitable default values -output.cpp: // create the Dump -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp: // find which dump it is -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp: // find which dump it is and delete it -output.cpp: // move other dumps down in list one slot -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp: // don't allow this so that dipole style can safely allocate inertia vector -output.cpp: // warn if previous thermo had been modified via thermo_modify command -output.cpp: // set thermo = NULL in case new Thermo throws an error -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp: // check for multiproc output and an MPI-IO filename -output.cpp: // if 2 filenames, must be consistent -output.cpp: // setup output style and process optional args -output.cpp:/* ---------------------------------------------------------------------- -output.cpp:------------------------------------------------------------------------- */ -output.cpp: double mbytes = bytes/1024.0/1024.0; -output.cpp: mbavg /= comm->nprocs; -output.cpp: fprintf(screen,"Per MPI rank memory allocation (min/avg/max) = " -output.cpp: fprintf(logfile,"Per MPI rank memory allocation (min/avg/max) = " -pair_beck.cpp:/* ---------------------------------------------------------------------- -pair_beck.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_beck.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_beck.cpp:------------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- -pair_beck.cpp:------------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- */ -pair_beck.cpp: // loop over neighbors of my atoms -pair_beck.cpp: rinv = 1.0/r; -pair_beck.cpp: term1inv = 1.0/term1; -pair_beck.cpp:/* ---------------------------------------------------------------------- -pair_beck.cpp:------------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- -pair_beck.cpp:------------------------------------------------------------------------- */ -pair_beck.cpp: // reset cutoffs that have been explicitly set -pair_beck.cpp:/* ---------------------------------------------------------------------- -pair_beck.cpp:------------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- -pair_beck.cpp:------------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- -pair_beck.cpp:------------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- -pair_beck.cpp:------------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- -pair_beck.cpp:------------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- -pair_beck.cpp:------------------------------------------------------------------------- */ -pair_beck.cpp:/* ---------------------------------------------------------------------- */ -pair_beck.cpp: rinv = 1.0/r; -pair_beck.cpp: term1inv = 1.0/term1; -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_born_coul_dsf.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp: // loop over neighbors of my atoms -pair_born_coul_dsf.cpp: // self coulombic energy -pair_born_coul_dsf.cpp: double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; -pair_born_coul_dsf.cpp: r2inv = 1.0/rsq; -pair_born_coul_dsf.cpp: prefactor = qqrd2e*qtmp*q[j]/r; -pair_born_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp: error->all(FLERR,"Pair style born/coul/dsf requires atom attribute q"); -pair_born_coul_dsf.cpp: f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); -pair_born_coul_dsf.cpp: e_shift = erfcc/cut_coul - f_shift*cut_coul; -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp: rhoinv[i][j] = 1.0/rho[i][j]; -pair_born_coul_dsf.cpp: born1[i][j] = a[i][j]/rho[i][j]; -pair_born_coul_dsf.cpp: offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) -pair_born_coul_dsf.cpp: + d[i][j]/pow(cut_lj[i][j],8.0); -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_dsf.cpp: r2inv = 1.0/rsq; -pair_born_coul_dsf.cpp: prefactor = factor_coul * force->qqrd2e * atom->q[i]*atom->q[j]/r; -pair_born_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd + -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_born_coul_wolf.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp: // self and shifted coulombic energy -pair_born_coul_wolf.cpp: e_shift = erfc(alf*cut_coul)/cut_coul; -pair_born_coul_wolf.cpp: f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / -pair_born_coul_wolf.cpp: // loop over neighbors of my atoms -pair_born_coul_wolf.cpp: e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e; -pair_born_coul_wolf.cpp: r2inv = 1.0/rsq; -pair_born_coul_wolf.cpp: prefactor = qqrd2e*qtmp*q[j]/r; -pair_born_coul_wolf.cpp: dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp: error->all(FLERR,"Pair style born/coul/wolf requires atom attribute q"); -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp: rhoinv[i][j] = 1.0/rho[i][j]; -pair_born_coul_wolf.cpp: born1[i][j] = a[i][j]/rho[i][j]; -pair_born_coul_wolf.cpp: offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0) -pair_born_coul_wolf.cpp: + d[i][j]/pow(cut_lj[i][j],8.0); -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_born_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_born_coul_wolf.cpp: r2inv = 1.0/rsq; -pair_born_coul_wolf.cpp: e_shift = erfc(alf*cut_coul) / cut_coul; -pair_born_coul_wolf.cpp: f_shift = -(e_shift+2*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / -pair_born_coul_wolf.cpp: prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; -pair_born_coul_wolf.cpp: dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_born.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- */ -pair_born.cpp: // loop over neighbors of my atoms -pair_born.cpp: r2inv = 1.0/rsq; -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp: // reset cutoffs that have been explicitly set -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp: rhoinv[i][j] = 1.0/rho[i][j]; -pair_born.cpp: born1[i][j] = a[i][j]/rho[i][j]; -pair_born.cpp: offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0) + -pair_born.cpp: d[i][j]/pow(cut[i][j],8.0); -pair_born.cpp: // compute I,J contribution to long-range tail correction -pair_born.cpp: // count total # of atoms of type I and J via Allreduce -pair_born.cpp: (a[i][j]*exp((sigma[i][j]-rc)/rho1)*rho1* -pair_born.cpp: c[i][j]/(3.0*rc3) + d[i][j]/(5.0*rc5)); -pair_born.cpp: ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1] * -pair_born.cpp: (-a[i][j]*exp((sigma[i][j]-rc)/rho1) * -pair_born.cpp: 2.0*c[i][j]/rc3 - 8.0*d[i][j]/(5.0*rc5)); -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- -pair_born.cpp:------------------------------------------------------------------------- */ -pair_born.cpp:/* ---------------------------------------------------------------------- */ -pair_born.cpp: r2inv = 1.0/rsq; -pair_born.cpp:/* ---------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_buck_coul_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp: // loop over neighbors of my atoms -pair_buck_coul_cut.cpp: r2inv = 1.0/rsq; -pair_buck_coul_cut.cpp: forcecoul = qqrd2e * qtmp*q[j]/r; -pair_buck_coul_cut.cpp: ecoul = factor_coul * qqrd2e * qtmp*q[j]/r; -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp: // reset cutoffs that have been explicitly set -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp: error->all(FLERR,"Pair style buck/coul/cut requires atom attribute q"); -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp: rhoinv[i][j] = 1.0/rho[i][j]; -pair_buck_coul_cut.cpp: buck1[i][j] = a[i][j]/rho[i][j]; -pair_buck_coul_cut.cpp: double rexp = exp(-cut_lj[i][j]/rho[i][j]); -pair_buck_coul_cut.cpp: offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut_lj[i][j],6.0); -pair_buck_coul_cut.cpp: // compute I,J contribution to long-range tail correction -pair_buck_coul_cut.cpp: // count total # of atoms of type I and J via Allreduce -pair_buck_coul_cut.cpp: (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) - -pair_buck_coul_cut.cpp: c[i][j]/(3.0*rc3)); -pair_buck_coul_cut.cpp: ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1]* -pair_buck_coul_cut.cpp: (-a[i][j]*exp(-rc/rho1)* -pair_buck_coul_cut.cpp: (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3); -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_buck_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_buck_coul_cut.cpp: r2inv = 1.0/rsq; -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_buck.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- */ -pair_buck.cpp: // loop over neighbors of my atoms -pair_buck.cpp: r2inv = 1.0/rsq; -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp: // reset cutoffs that have been explicitly set -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp: rhoinv[i][j] = 1.0/rho[i][j]; -pair_buck.cpp: buck1[i][j] = a[i][j]/rho[i][j]; -pair_buck.cpp: double rexp = exp(-cut[i][j]/rho[i][j]); -pair_buck.cpp: offset[i][j] = a[i][j]*rexp - c[i][j]/pow(cut[i][j],6.0); -pair_buck.cpp: // compute I,J contribution to long-range tail correction -pair_buck.cpp: // count total # of atoms of type I and J via Allreduce -pair_buck.cpp: (a[i][j]*exp(-rc/rho1)*rho1*(rc2 + 2.0*rho1*rc + 2.0*rho2) - -pair_buck.cpp: c[i][j]/(3.0*rc3)); -pair_buck.cpp: ptail_ij = (-1/3.0)*2.0*MY_PI*all[0]*all[1]* -pair_buck.cpp: (-a[i][j]*exp(-rc/rho1)* -pair_buck.cpp: (rc3 + 3.0*rho1*rc2 + 6.0*rho2*rc + 6.0*rho3) + 2.0*c[i][j]/rc3); -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- -pair_buck.cpp:------------------------------------------------------------------------- */ -pair_buck.cpp:/* ---------------------------------------------------------------------- */ -pair_buck.cpp: r2inv = 1.0/rsq; -pair_buck.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_coul_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_coul_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_cut.cpp: // loop over neighbors of my atoms -pair_coul_cut.cpp: r2inv = 1.0/rsq; -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_coul_cut.cpp: // reset cutoffs that have been explicitly set -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_coul_cut.cpp: error->all(FLERR,"Pair style coul/cut requires atom attribute q"); -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_cut.cpp: r2inv = 1.0/rsq; -pair_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_debye.cpp:/* ---------------------------------------------------------------------- -pair_coul_debye.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_coul_debye.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_coul_debye.cpp:------------------------------------------------------------------------- */ -pair_coul_debye.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_debye.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_debye.cpp: // loop over neighbors of my atoms -pair_coul_debye.cpp: r2inv = 1.0/rsq; -pair_coul_debye.cpp: rinv = 1.0/r; -pair_coul_debye.cpp:/* ---------------------------------------------------------------------- -pair_coul_debye.cpp:------------------------------------------------------------------------- */ -pair_coul_debye.cpp: // reset cutoffs that have been explicitly set -pair_coul_debye.cpp:/* ---------------------------------------------------------------------- -pair_coul_debye.cpp:------------------------------------------------------------------------- */ -pair_coul_debye.cpp:/* ---------------------------------------------------------------------- -pair_coul_debye.cpp:------------------------------------------------------------------------- */ -pair_coul_debye.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_debye.cpp: r2inv = 1.0/rsq; -pair_coul_debye.cpp: rinv = 1.0/r; -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_coul_dsf.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_dsf.cpp: // loop over neighbors of my atoms -pair_coul_dsf.cpp: double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; -pair_coul_dsf.cpp: r2inv = 1.0/rsq; -pair_coul_dsf.cpp: prefactor = qqrd2e*qtmp*q[j]/r; -pair_coul_dsf.cpp: t = 1.0 / (1.0 + EWALD_P*alpha*r); -pair_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp: error->all(FLERR,"Pair style coul/dsf requires atom attribute q"); -pair_coul_dsf.cpp: f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); -pair_coul_dsf.cpp: e_shift = erfcc/cut_coul - f_shift*cut_coul; -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_dsf.cpp: r2inv = 1.0/rsq; -pair_coul_dsf.cpp: prefactor = factor_coul * force->qqrd2e * atom->q[i]*atom->q[j]/r; -pair_coul_dsf.cpp: t = 1.0 / (1.0 + EWALD_P*alpha*r); -pair_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS*erfcd + -pair_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- -pair_coul_streitz.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_coul_streitz.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_coul_streitz.cpp:------------------------------------------------------------------------- */ -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- -pair_coul_streitz.cpp:------------------------------------------------------------------------- */ -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- -pair_coul_streitz.cpp:------------------------------------------------------------------------- */ -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- -pair_coul_streitz.cpp:------------------------------------------------------------------------- */ -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- -pair_coul_streitz.cpp:------------------------------------------------------------------------- */ -pair_coul_streitz.cpp: // insure I,J args are * * -pair_coul_streitz.cpp: // read args that map atom types to elements in potential file -pair_coul_streitz.cpp: // map[i] = which element the Ith atom type is, -1 if NULL -pair_coul_streitz.cpp: // nelements = # of unique elements -pair_coul_streitz.cpp: // elements = list of element names -pair_coul_streitz.cpp: // read potential file and initialize potential parameters -pair_coul_streitz.cpp: // clear setflag since coeff() called once with I,J = * * -pair_coul_streitz.cpp: // set setflag i,j for type pairs where both are mapped to elements -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- -pair_coul_streitz.cpp:------------------------------------------------------------------------- */ -pair_coul_streitz.cpp: error->all(FLERR,"Pair style coul/streitz requires atom attribute q"); -pair_coul_streitz.cpp: // insure use of KSpace long-range solver when ewald specified, set g_ewald -pair_coul_streitz.cpp: // ptr to QEQ fix -pair_coul_streitz.cpp: //for (i = 0; i < modify->nfix; i++) -pair_coul_streitz.cpp: // if (strcmp(modify->fix[i]->style,"qeq") == 0) break; -pair_coul_streitz.cpp: //if (i < modify->nfix) fixqeq = (FixQEQ *) modify->fix[i]; -pair_coul_streitz.cpp: //else fixqeq = NULL; -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- -pair_coul_streitz.cpp:------------------------------------------------------------------------- */ -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp: // open file on proc 0 -pair_coul_streitz.cpp: sprintf(str,"Cannot open coul/streitz potential file %s",file); -pair_coul_streitz.cpp: // read each line out of file, skipping blank lines or leading '#' -pair_coul_streitz.cpp: // store line of params if all 3 element tags are in element list -pair_coul_streitz.cpp: // strip comment, skip line if blank -pair_coul_streitz.cpp: // concatenate additional lines until have params_per_line words -pair_coul_streitz.cpp: error->all(FLERR,"Incorrect format in coul/streitz potential file"); -pair_coul_streitz.cpp: // words = ptrs to all words in line -pair_coul_streitz.cpp: // ielement = 1st args -pair_coul_streitz.cpp: // load up parameter settings and error check their values -pair_coul_streitz.cpp: // parameter sanity check -pair_coul_streitz.cpp: error->all(FLERR,"Illegal coul/streitz parameter"); -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp: // set elem2param -pair_coul_streitz.cpp: // Wolf sum self energy -pair_coul_streitz.cpp: woself = 0.50*erfc(ar)/r + a/MY_PIS; // kc constant not yet multiplied -pair_coul_streitz.cpp: dwoself = -(erfc(ar)/r/r + 2.0*a/MY_PIS*exp(-ar*ar)/r); -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp: // Wolf sum -pair_coul_streitz.cpp: // self energy: ionization + wolf sum -pair_coul_streitz.cpp: // two-body interaction -pair_coul_streitz.cpp: // Streitz-Mintmire Coulomb integrals -pair_coul_streitz.cpp: // Wolf Sum -pair_coul_streitz.cpp: // Forces -pair_coul_streitz.cpp: fpair = -forcecoul / r; -pair_coul_streitz.cpp: // Ewald Sum -pair_coul_streitz.cpp: // self ionizition energy, only on i atom -pair_coul_streitz.cpp: // two-body interaction -pair_coul_streitz.cpp: // Streitz-Mintmire Coulomb integrals -pair_coul_streitz.cpp: // Ewald: real-space -pair_coul_streitz.cpp: // Forces -pair_coul_streitz.cpp: fpair = -forcecoul / r; -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp: double rinv = 1.0/r; -pair_coul_streitz.cpp: double sm1 = 11.0/8.0; -pair_coul_streitz.cpp: double sm2 = 3.00/4.0; -pair_coul_streitz.cpp: double sm3 = 1.00/6.0; -pair_coul_streitz.cpp: double rcinv = 1.0/rc; -pair_coul_streitz.cpp: (2.0 + 7.0/6.0*zei*rc + 1.0/3.0*zei2*rc*rc)); -pair_coul_streitz.cpp: (2.0 + 7.0/6.0*zei*r + 1.0/3.0*zei2*r*r)) - fshift; -pair_coul_streitz.cpp: e1 = zei*zej4/((zei+zej)*(zei+zej)*(zei-zej)*(zei-zej)); -pair_coul_streitz.cpp: e2 = zej*zei4/((zei+zej)*(zei+zej)*(zej-zei)*(zej-zei)); -pair_coul_streitz.cpp: e3 = (3.0*zei2*zej4-zej6) / -pair_coul_streitz.cpp: e4 = (3.0*zej2*zei4-zei6) / -pair_coul_streitz.cpp: eshift = -exp2zirsh*(e1+e3/rc) - exp2zjrsh*(e2+e4/rc); -pair_coul_streitz.cpp: fshift = (exp2zirsh*(2.0*zei*(e1+e3/rc) + e3*rcinv2) -pair_coul_streitz.cpp: + exp2zjrsh*(2.0*zej*(e2+e4/rc) + e4*rcinv2)); -pair_coul_streitz.cpp: ci_fifj = -exp2zir*(e1+e3/r) - exp2zjr*(e2+e4/r) -pair_coul_streitz.cpp: dci_fifj = (exp2zir*(2.0*zei*(e1+e3/r) + e3*rinv2) + -pair_coul_streitz.cpp: exp2zjr*(2.0*zej*(e2+e4/r) + e4*rinv2)) - fshift; -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp: etmp1 = erfcr/r - erfcrc/rc; -pair_coul_streitz.cpp: ftmp1 = -erfcr/r/r - 2.0*a/MY_PIS*derfcr/r - dwoself; -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp: double rinv = 1.0/r; -pair_coul_streitz.cpp: double sm1 = 11.0/8.0; -pair_coul_streitz.cpp: double sm2 = 3.00/4.0; -pair_coul_streitz.cpp: double sm3 = 1.00/6.0; -pair_coul_streitz.cpp: zei2*(2.0 + 7.0/6.0*zei*r + 1.0/3.0*zei2*r*r)); -pair_coul_streitz.cpp: e1 = zei*zej4/((zei+zej)*(zei+zej)*(zei-zej)*(zei-zej)); -pair_coul_streitz.cpp: e2 = zej*zei4/((zei+zej)*(zei+zej)*(zej-zei)*(zej-zei)); -pair_coul_streitz.cpp: e3 = (3.0*zei2*zej4-zej6) / -pair_coul_streitz.cpp: e4 = (3.0*zej2*zei4-zei6) / -pair_coul_streitz.cpp: ci_fifj = -exp2zir*(e1+e3/r) - exp2zjr*(e2+e4/r); -pair_coul_streitz.cpp: dci_fifj = (exp2zir*(2.0*zei*(e1+e3/r) + e3*rinv2) -pair_coul_streitz.cpp: + exp2zjr*(2.0*zej*(e2+e4/r) + e4*rinv2)); -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_streitz.cpp: etmp4 = qqrd2e * 0.50*qi*qj/r; -pair_coul_streitz.cpp: ftmp4 = etmp4 * (erfcr + 2.0/MY_PIS*a*r*derfcr); -pair_coul_streitz.cpp: ftmp = ftmp3 - ftmp4/r; -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- -pair_coul_streitz.cpp:------------------------------------------------------------------------- */ -pair_coul_streitz.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_coul_wolf.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_wolf.cpp: single_enable = 0; // NOTE: single() method below is not yet correct -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- */ -pair_coul_wolf.cpp: // self and shifted coulombic energy -pair_coul_wolf.cpp: e_shift = erfc(alf*cut_coul)/cut_coul; -pair_coul_wolf.cpp: f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / -pair_coul_wolf.cpp: // loop over neighbors of my atoms -pair_coul_wolf.cpp: e_self = -(e_shift/2.0 + alf/MY_PIS) * qisq*qqrd2e; -pair_coul_wolf.cpp: prefactor = qqrd2e*qtmp*q[j]/r; -pair_coul_wolf.cpp: dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; -pair_coul_wolf.cpp: fpair = forcecoul / rsq; -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp: error->all(FLERR,"Pair coul/wolf requires atom attribute q"); -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp:/* ---------------------------------------------------------------------- -pair_coul_wolf.cpp:------------------------------------------------------------------------- */ -pair_coul_wolf.cpp: e_shift = erfc(alf*cut_coul) / cut_coul; -pair_coul_wolf.cpp: f_shift = -(e_shift+ 2.0*alf/MY_PIS * exp(-alf*alf*cut_coul*cut_coul)) / -pair_coul_wolf.cpp: prefactor = force->qqrd2e * atom->q[i]*atom->q[j]/r; -pair_coul_wolf.cpp: dvdrr = (erfcc/rsq + 2.0*alf/MY_PIS * erfcd/r) + f_shift; -pair_coul_wolf.cpp: fforce = forcecoul / rsq; -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:// allocate space for static class instance variable and initialize it -pair.cpp:/* ---------------------------------------------------------------------- */ -pair.cpp: // pair_modify settingsx -pair.cpp: // KOKKOS per-fix data masks -pair.cpp:/* ---------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp: } else if (strcmp(arg[iarg],"table/disp") == 0) { -pair.cpp: } else if (strcmp(arg[iarg],"tabinner/disp") == 0) { -pair.cpp:/* ---------------------------------------------------------------------- */ -pair.cpp: // for manybody potentials -pair.cpp: // check if bonded exclusions could invalidate the neighbor list -pair.cpp: "bonds/angles/dihedrals and special_bond exclusions"); -pair.cpp: // I,I coeffs must be set -pair.cpp: // init_one() will check if I,J is set explicitly or inferred by mixing -pair.cpp: // style-specific initialization -pair.cpp: // call init_one() for each I,J -pair.cpp: // set cutsq for each I,J, used to neighbor -pair.cpp: // cutforce = max of all I,J cutoffs -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp: // generalize this error message if reinit() is used by more than fix adapt -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp: // linear lookup tables of length N = 2^ncoultablebits -pair.cpp: // stored value = value at lower edge of bin -pair.cpp: // d values = delta from lower edge to upper edge of bin -pair.cpp: egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); -pair.cpp: fgamma = 1.0 + (rsq_lookup.f/cut_coulsq)* -pair.cpp: force->kspace->dgamma(r/cut_coul); -pair.cpp: ctable[i] = qqrd2e/r; -pair.cpp: ftable[i] = qqrd2e/r * fgamma; -pair.cpp: etable[i] = qqrd2e/r * egamma; -pair.cpp: ftable[i] = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); -pair.cpp: etable[i] = qqrd2e/r * derfc; -pair.cpp: ptable[i] = qqrd2e/r; -pair.cpp: ftable[i] = qqrd2e/r * (fgamma - 1.0); -pair.cpp: etable[i] = qqrd2e/r * egamma; -pair.cpp: vtable[i] = qqrd2e/r * fgamma; -pair.cpp: ftable[i] = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2 - 1.0); -pair.cpp: etable[i] = qqrd2e/r * derfc; -pair.cpp: vtable[i] = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); -pair.cpp: rsw = (r - cut_respa[2])/(cut_respa[3] - cut_respa[2]); -pair.cpp: ftable[i] += qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw); -pair.cpp: ctable[i] = qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw); -pair.cpp: if (msmflag) ftable[i] = qqrd2e/r * fgamma; -pair.cpp: else ftable[i] = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); -pair.cpp: ctable[i] = qqrd2e/r; -pair.cpp: drtable[i] = 1.0/(rtable[i+1] - rtable[i]); -pair.cpp: // get the delta values for the last table entries -pair.cpp: // tables are connected periodically between 0 and ntablem1 -pair.cpp: drtable[ntablem1] = 1.0/(rtable[0] - rtable[ntablem1]); -pair.cpp: // get the correct delta values at itablemax -pair.cpp: // smallest r is in bin itablemin -pair.cpp: // largest r is in bin itablemax, which is itablemin-1, -pair.cpp: // or ntablem1 if itablemin=0 -pair.cpp: // deltas at itablemax only needed if corresponding rsq < cut*cut -pair.cpp: // if so, compute deltas between rsq and cut*cut -pair.cpp: egamma = 1.0 - (r/cut_coul)*force->kspace->gamma(r/cut_coul); -pair.cpp: fgamma = 1.0 + (rsq_lookup.f/cut_coulsq)* -pair.cpp: force->kspace->dgamma(r/cut_coul); -pair.cpp: c_tmp = qqrd2e/r; -pair.cpp: f_tmp = qqrd2e/r * fgamma; -pair.cpp: e_tmp = qqrd2e/r * egamma; -pair.cpp: f_tmp = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); -pair.cpp: e_tmp = qqrd2e/r * derfc; -pair.cpp: p_tmp = qqrd2e/r; -pair.cpp: f_tmp = qqrd2e/r * (fgamma - 1.0); -pair.cpp: e_tmp = qqrd2e/r * egamma; -pair.cpp: v_tmp = qqrd2e/r * fgamma; -pair.cpp: f_tmp = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2 - 1.0); -pair.cpp: e_tmp = qqrd2e/r * derfc; -pair.cpp: v_tmp = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); -pair.cpp: rsw = (r - cut_respa[2])/(cut_respa[3] - cut_respa[2]); -pair.cpp: f_tmp += qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw); -pair.cpp: c_tmp = qqrd2e/r * rsw*rsw*(3.0 - 2.0*rsw); -pair.cpp: if (msmflag) f_tmp = qqrd2e/r * fgamma; -pair.cpp: else f_tmp = qqrd2e/r * (derfc + MY_ISPI4*grij*expm2); -pair.cpp: c_tmp = qqrd2e/r; -pair.cpp: drtable[itablemax] = 1.0/(rsq_lookup.f - rtable[itablemax]); -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp: ------------------------------------------------------------------------- */ -pair.cpp: // linear lookup tables of length N = 2^ndisptablebits -pair.cpp: // stored value = value at lower edge of bin -pair.cpp: // d values = delta from lower edge to upper edge of bin -pair.cpp: register double x2 = g2*rsq, a2 = 1.0/x2; -pair.cpp: drdisptable[i] = 1.0/(rdisptable[i+1] - rdisptable[i]); -pair.cpp: // get the delta values for the last table entries -pair.cpp: // tables are connected periodically between 0 and ntablem1 -pair.cpp: drdisptable[ntablem1] = 1.0/(rdisptable[0] - rdisptable[ntablem1]); -pair.cpp: // get the correct delta values at itablemax -pair.cpp: // smallest r is in bin itablemin -pair.cpp: // largest r is in bin itablemax, which is itablemin-1, -pair.cpp: // or ntablem1 if itablemin=0 -pair.cpp: // deltas at itablemax only needed if corresponding rsq < cut*cut -pair.cpp: // if so, compute deltas between rsq and cut*cut -pair.cpp: register double x2 = g2*rsq, a2 = 1.0/x2; -pair.cpp: drdisptable[itablemax] = 1.0/(rsq_lookup.f - rdisptable[itablemax]); -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp: ------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp: pow(sig1,3.0) * pow(sig2,3.0) / (pow(sig1,6.0) + pow(sig2,6.0))); -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp: return pow((0.5 * (pow(sig1,6.0) + pow(sig2,6.0))),1.0/6.0); -pair.cpp:/* ---------------------------------------------------------------------- */ -pair.cpp:/* ------------------------------------------------------------------- -pair.cpp:---------------------------------------------------------------------- */ -pair.cpp:/* ------------------------------------------------------------------- -pair.cpp:---------------------------------------------------------------------- */ -pair.cpp: // compact the list of active computes -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp: eflag_atom = eflag / 2; -pair.cpp: vflag_atom = vflag / 4; -pair.cpp: // reallocate per-atom arrays if necessary -pair.cpp: // zero accumulators -pair.cpp: // use force->newton instead of newton_pair -pair.cpp: // b/c some bonds/dihedrals call pair::ev_tally with pairwise info -pair.cpp: // if vflag_global = 2 and pair::compute() calls virial_fdotr_compute() -pair.cpp: // compute global virial via (F dot r) instead of via pairwise summation -pair.cpp: // unset other flags as appropriate -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp: ------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp: ------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp: ------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp: called by REAX/C potential, newton_pair is always on -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp: // sum over force on all particles including ghosts -pair.cpp: // neighbor includegroup flag is set -pair.cpp: // sum over force on initial nfirst particles and ghosts -pair.cpp: // prevent multiple calls to update the virial -pair.cpp: // when a hybrid pair style uses both a gpu and non-gpu pair style -pair.cpp: // or when respa is used with gpu pair styles -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp: write a table of pair potential energy/force vs distance to a file -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp: // parse arguments -pair.cpp: // open file in append mode -pair.cpp: // print header in format used by pair_style table -pair.cpp: // initialize potentials before evaluating pair potential -pair.cpp: // insures all pair coeffs are set and force constants -pair.cpp: // also initialize neighbor so that neighbor requests are processed -pair.cpp: // NOTE: might be safest to just do lmp->init() -pair.cpp: // if pair style = any of EAM, swap in dummy fp vector -pair.cpp: // if atom style defines charge, swap in dummy q vec -pair.cpp: // evaluate energy and force at each of N distances -pair.cpp: r = inner + (outer-inner) * i/(n-1); -pair.cpp: rsq = inner*inner + (outer*outer - inner*inner) * i/(n-1); -pair.cpp: // restore original vecs that were swapped in for -pair.cpp:/* ---------------------------------------------------------------------- -pair.cpp:------------------------------------------------------------------------- */ -pair.cpp: error->all(FLERR,"Bitmapped lookup tables require int/float be same size"); -pair.cpp: double required_range = outer*outer / pow(double(2),(double)nlowermin); -pair.cpp:/* ---------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_dpd.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- */ -pair_dpd.cpp: double dtinvsqrt = 1.0/sqrt(update->dt); -pair_dpd.cpp: // loop over neighbors of my atoms -pair_dpd.cpp: if (r < EPSILON) continue; // r can be 0.0 in DPD systems -pair_dpd.cpp: rinv = 1.0/r; -pair_dpd.cpp: wd = 1.0 - r/cut[itype][jtype]; -pair_dpd.cpp: // conservative force = a0 * wd -pair_dpd.cpp: // drag force = -gamma * wd^2 * (delx dot delv) / r -pair_dpd.cpp: // random force = sigma * wd * rnd * dtinvsqrt; -pair_dpd.cpp: // unshifted eng of conservative term: -pair_dpd.cpp: // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]); -pair_dpd.cpp: // eng shifted to 0.0 at cutoff -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp: // initialize Marsaglia RNG with processor-unique seed -pair_dpd.cpp: // reset cutoffs that have been explicitly set -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp: // if newton off, forces between atoms ij will be double computed -pair_dpd.cpp: // using different random numbers -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp: // initialize Marsaglia RNG with processor-unique seed -pair_dpd.cpp: // same seed that pair_style command initially specified -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- -pair_dpd.cpp:------------------------------------------------------------------------- */ -pair_dpd.cpp:/* ---------------------------------------------------------------------- */ -pair_dpd.cpp: rinv = 1.0/r; -pair_dpd.cpp: wd = 1.0 - r/cut[itype][jtype]; -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- -pair_dpd_tstat.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_dpd_tstat.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- */ -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- */ -pair_dpd_tstat.cpp: // adjust sigma if target T is changing -pair_dpd_tstat.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -pair_dpd_tstat.cpp: double dtinvsqrt = 1.0/sqrt(update->dt); -pair_dpd_tstat.cpp: // loop over neighbors of my atoms -pair_dpd_tstat.cpp: if (r < EPSILON) continue; // r can be 0.0 in DPD systems -pair_dpd_tstat.cpp: rinv = 1.0/r; -pair_dpd_tstat.cpp: wd = 1.0 - r/cut[itype][jtype]; -pair_dpd_tstat.cpp: // drag force = -gamma * wd^2 * (delx dot delv) / r -pair_dpd_tstat.cpp: // random force = sigma * wd * rnd * dtinvsqrt; -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- -pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ -pair_dpd_tstat.cpp: // initialize Marsaglia RNG with processor-unique seed -pair_dpd_tstat.cpp: // reset cutoffs that have been explicitly set -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- -pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- -pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- -pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- -pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- -pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ -pair_dpd_tstat.cpp: // initialize Marsaglia RNG with processor-unique seed -pair_dpd_tstat.cpp: // same seed that pair_style command initially specified -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- -pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ -pair_dpd_tstat.cpp:/* ---------------------------------------------------------------------- -pair_dpd_tstat.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_gauss.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- */ -pair_gauss.cpp: // loop over neighbors of my atoms -pair_gauss.cpp: // define a Gaussian well to be occupied if -pair_gauss.cpp: // the site it interacts with is within the force maximum -pair_gauss.cpp: if (eflag_global && rsq < 0.5/b[itype][jtype]) occ++; -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp: // reset cutoffs that have been explicitly set -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp: double si = sqrt(0.5/fabs(b[i][i])); -pair_gauss.cpp: double sj = sqrt(0.5/fabs(b[j][j])); -pair_gauss.cpp: b[i][j] = 0.5 / (sij*sij); -pair_gauss.cpp: // Negative "a" values are useful for simulating repulsive particles. -pair_gauss.cpp: // If either of the particles is repulsive (a<0), then the -pair_gauss.cpp: // interaction between both is repulsive. -pair_gauss.cpp: // cutoff correction to energy -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- -pair_gauss.cpp:------------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- */ -pair_gauss.cpp:/* ---------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_hybrid.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp: accumulate sub-style global/peratom energy/virial in hybrid -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: // if no_virial_fdotr_compute is set and global component of -pair_hybrid.cpp: // incoming vflag = 2, then -pair_hybrid.cpp: // reset vflag as if global component were 1 -pair_hybrid.cpp: // necessary since one or more sub-styles cannot compute virial as F dot r -pair_hybrid.cpp: if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4; -pair_hybrid.cpp: // check if global component of incoming vflag = 2 -pair_hybrid.cpp: // if so, reset vflag passed to substyle as if it were 0 -pair_hybrid.cpp: // necessary so substyle will not invoke virial_fdotr_compute() -pair_hybrid.cpp: if (vflag % 4 == 2) vflag_substyle = vflag/4 * 4; -pair_hybrid.cpp: // check if we are running with r-RESPA using the hybrid keyword -pair_hybrid.cpp: // invoke compute() unless compute flag is turned off or -pair_hybrid.cpp: // outerflag is set and sub-style has a compute_outer() method -pair_hybrid.cpp: // jump to next sub-style if r-RESPA does not want global accumulated data -pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: // delete old lists, since cannot just change settings -pair_hybrid.cpp: // allocate list of sub-styles as big as possibly needed if no extra args -pair_hybrid.cpp: // allocate each sub-style -pair_hybrid.cpp: // allocate uses suffix, but don't store suffix version in keywords, -pair_hybrid.cpp: // else syntax in coeff() will not match -pair_hybrid.cpp: // call settings() with set of args that are not pair style names -pair_hybrid.cpp: // use force->pair_map to determine which args these are -pair_hybrid.cpp: // multiple[i] = 1 to M if sub-style used multiple times, else 0 -pair_hybrid.cpp: // set pair flags from sub-style flags -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: // set comm_forward, comm_reverse, comm_reverse_off to max of any sub-style -pair_hybrid.cpp: // single_enable = 1 if any sub-style is set -pair_hybrid.cpp: // respa_enable = 1 if any sub-style is set -pair_hybrid.cpp: // manybody_flag = 1 if any sub-style is set -pair_hybrid.cpp: // no_virial_fdotr_compute = 1 if any sub-style is set -pair_hybrid.cpp: // ghostneigh = 1 if any sub-style is set -pair_hybrid.cpp: // ewaldflag, pppmflag, msmflag, dipoleflag, dispersionflag, tip4pflag = 1 -pair_hybrid.cpp: // if any sub-style is set -pair_hybrid.cpp: // compute_flag = 1 if any sub-style is set -pair_hybrid.cpp: // single_extra = min of all sub-style single_extra -pair_hybrid.cpp: // allocate svector -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: // 3rd arg = pair sub-style name -pair_hybrid.cpp: // 4th arg = pair sub-style index if name used multiple times -pair_hybrid.cpp: // allow for "none" as valid sub-style name -pair_hybrid.cpp: // move 1st/2nd args to 2nd/3rd args -pair_hybrid.cpp: // if multflag: move 1st/2nd args to 3rd/4th args -pair_hybrid.cpp: // just copy ptrs, since arg[] points into original input line -pair_hybrid.cpp: // invoke sub-style coeff() starting with 1st remaining arg -pair_hybrid.cpp: // if sub-style only allows one pair coeff call (with * * and type mapping) -pair_hybrid.cpp: // then unset setflag/map assigned to that style before setting it below -pair_hybrid.cpp: // in case pair coeff for this sub-style is being called for 2nd time -pair_hybrid.cpp: // set setflag and which type pairs map to which sub-style -pair_hybrid.cpp: // if sub-style is none: set hybrid setflag, wipe out map -pair_hybrid.cpp: // else: set hybrid setflag & map only if substyle setflag is set -pair_hybrid.cpp: // previous mappings are wiped out -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: // error if a sub-style is not used -pair_hybrid.cpp: // check if special_lj/special_coul overrides are compatible -pair_hybrid.cpp: // each sub-style makes its neighbor list request(s) -pair_hybrid.cpp: // create skip lists inside each pair neigh request -pair_hybrid.cpp: // any kind of list can have its skip flag set in this loop -pair_hybrid.cpp: // istyle = associated sub-style for the request -pair_hybrid.cpp: // allocate iskip and ijskip -pair_hybrid.cpp: // initialize so as to skip all pair types -pair_hybrid.cpp: // set ijskip = 0 if type pair matches any entry in sub-style map -pair_hybrid.cpp: // set ijskip = 0 if mixing will assign type pair to this sub-style -pair_hybrid.cpp: // will occur if type pair is currently unassigned -pair_hybrid.cpp: // and both I,I and J,J are assigned to single sub-style -pair_hybrid.cpp: // and sub-style for both I,I and J,J match istyle -pair_hybrid.cpp: // set iskip = 1 only if all ijskip for itype are 1 -pair_hybrid.cpp: // if any skipping occurs -pair_hybrid.cpp: // set request->skip and copy iskip and ijskip into request -pair_hybrid.cpp: // else delete iskip and ijskip -pair_hybrid.cpp: // no skipping if pair style assigned to all type pairs -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: // if I,J is not set explicitly: -pair_hybrid.cpp: // perform mixing only if I,I sub-style = J,J sub-style -pair_hybrid.cpp: // also require I,I and J,J are both assigned to single sub-style -pair_hybrid.cpp: // call init/mixing for all sub-styles of I,J -pair_hybrid.cpp: // set cutsq in sub-style just as Pair::init() does via call to init_one() -pair_hybrid.cpp: // set cutghost for I,J and J,I just as sub-style does -pair_hybrid.cpp: // sum tail corrections for I,J -pair_hybrid.cpp: // return max cutoff of all sub-styles assigned to I,J -pair_hybrid.cpp: // if no sub-styles assigned to I,J (pair_coeff none), cutmax = 0.0 returned -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: // each sub-style writes its settings, but no coeff info -pair_hybrid.cpp: // write out per style special settings, if present -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: // allocate list of sub-styles -pair_hybrid.cpp: // each sub-style is created via new_pair() -pair_hybrid.cpp: // each reads its settings, but no coeff info -pair_hybrid.cpp: // read back per style special settings, if present -pair_hybrid.cpp: // multiple[i] = 1 to M if sub-style used multiple times, else 0 -pair_hybrid.cpp: // set pair flags from sub-style flags -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: // copy substyle extra values into hybrid's svector -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: // if 1st keyword is pair, apply other keywords to one sub-style -pair_hybrid.cpp: // if 2nd keyword (after pair) is special: -pair_hybrid.cpp: // invoke modify_special() for the sub-style -pair_hybrid.cpp: // if 2nd keyword (after pair) is compute/tally: -pair_hybrid.cpp: // set flag to register USER-TALLY computes accordingly -pair_hybrid.cpp: if (iarg < narg && strcmp(arg[iarg],"compute/tally") == 0) { -pair_hybrid.cpp: error->all(FLERR,"Illegal pair_modify compute/tally command"); -pair_hybrid.cpp: } else error->all(FLERR,"Illegal pair_modify compute/tally command"); -pair_hybrid.cpp: // apply the remaining keywords to the base pair style itself and the -pair_hybrid.cpp: // sub-style except for "pair" and "special". -pair_hybrid.cpp: // the former is important for some keywords like "tail" or "compute" -pair_hybrid.cpp: // apply all keywords to pair hybrid itself and every sub-style -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp: if (strcmp(arg[0],"lj/coul") == 0) { -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid.cpp:/* ---------------------------------------------------------------------- -pair_hybrid.cpp:------------------------------------------------------------------------- */ -pair_hybrid_overlay.cpp:/* ---------------------------------------------------------------------- -pair_hybrid_overlay.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_hybrid_overlay.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_hybrid_overlay.cpp:------------------------------------------------------------------------- */ -pair_hybrid_overlay.cpp:/* ---------------------------------------------------------------------- */ -pair_hybrid_overlay.cpp:/* ---------------------------------------------------------------------- -pair_hybrid_overlay.cpp:------------------------------------------------------------------------- */ -pair_hybrid_overlay.cpp: // 3rd arg = pair sub-style name -pair_hybrid_overlay.cpp: // 4th arg = pair sub-style index if name used multiple times -pair_hybrid_overlay.cpp: // allow for "none" as valid sub-style name -pair_hybrid_overlay.cpp: // move 1st/2nd args to 2nd/3rd args -pair_hybrid_overlay.cpp: // if multflag: move 1st/2nd args to 3rd/4th args -pair_hybrid_overlay.cpp: // just copy ptrs, since arg[] points into original input line -pair_hybrid_overlay.cpp: // invoke sub-style coeff() starting with 1st remaining arg -pair_hybrid_overlay.cpp: // set setflag and which type pairs map to which sub-style -pair_hybrid_overlay.cpp: // if sub-style is none: set hybrid subflag, wipe out map -pair_hybrid_overlay.cpp: // else: set hybrid setflag & map only if substyle setflag is set -pair_hybrid_overlay.cpp: // if sub-style is new for type pair, add as multiple mapping -pair_hybrid_overlay.cpp: // if sub-style exists for type pair, don't add, just update coeffs -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj96_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj96_cut.cpp: // loop over neighbors of my atoms -pair_lj96_cut.cpp: r2inv = 1.0/rsq; -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj96_cut.cpp: // loop over neighbors of my atoms -pair_lj96_cut.cpp: r2inv = 1.0/rsq; -pair_lj96_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj96_cut.cpp: // loop over neighbors of my atoms -pair_lj96_cut.cpp: r2inv = 1.0/rsq; -pair_lj96_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; -pair_lj96_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj96_cut.cpp: // loop over neighbors of my atoms -pair_lj96_cut.cpp: r2inv = 1.0/rsq; -pair_lj96_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; -pair_lj96_cut.cpp: r2inv = 1.0/rsq; -pair_lj96_cut.cpp: r2inv = 1.0/rsq; -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp: // reset cutoffs that have been explicitly set -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp: // request regular or rRESPA neighbor lists -pair_lj96_cut.cpp: // set rRESPA cutoffs -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp: double ratio = sigma[i][j] / cut[i][j]; -pair_lj96_cut.cpp: // check interior rRESPA cutoff -pair_lj96_cut.cpp: // compute I,J contribution to long-range tail correction -pair_lj96_cut.cpp: // count total # of atoms of type I and J via Allreduce -pair_lj96_cut.cpp: sig6 * (sig3 - 2.0*rc3) / (6.0*rc6); -pair_lj96_cut.cpp: sig6 * (3.0*sig3 - 4.0*rc3) / (6.0*rc6); -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj96_cut.cpp:------------------------------------------------------------------------- */ -pair_lj96_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj96_cut.cpp: r2inv = 1.0/rsq; -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- -pair_lj_cubic.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj_cubic.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj_cubic.cpp:------------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- -pair_lj_cubic.cpp:------------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cubic.cpp: // loop over neighbors of my atoms -pair_lj_cubic.cpp: r2inv = 1.0/rsq; -pair_lj_cubic.cpp: t = (r - cut_inner[itype][jtype])/rmin; -pair_lj_cubic.cpp: forcelj = epsilon[itype][jtype]*(-DPHIDS + A3*t*t/2.0)*r/rmin; -pair_lj_cubic.cpp: (PHIS + DPHIDS*t - A3*t*t*t/6.0); -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- -pair_lj_cubic.cpp:------------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- -pair_lj_cubic.cpp:------------------------------------------------------------------------- */ -pair_lj_cubic.cpp: // reset cutoffs that have been explicitly set -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- -pair_lj_cubic.cpp:------------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- -pair_lj_cubic.cpp:------------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- -pair_lj_cubic.cpp:------------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- -pair_lj_cubic.cpp:------------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- -pair_lj_cubic.cpp:------------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- -pair_lj_cubic.cpp:------------------------------------------------------------------------- */ -pair_lj_cubic.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cubic.cpp: r2inv = 1.0/rsq; -pair_lj_cubic.cpp: t = (r - cut_inner[itype][jtype])/rmin; -pair_lj_cubic.cpp: forcelj = epsilon[itype][jtype]*(-DPHIDS + A3*t*t/2.0)*r/rmin; -pair_lj_cubic.cpp: (PHIS + DPHIDS*t - A3*t*t*t/6.0); -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj_cut_coul_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp: // loop over neighbors of my atoms -pair_lj_cut_coul_cut.cpp: r2inv = 1.0/rsq; -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp: // reset cutoffs that have been explicitly set -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp: error->all(FLERR,"Pair style lj/cut/coul/cut requires atom attribute q"); -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp: double ratio = sigma[i][j] / cut_lj[i][j]; -pair_lj_cut_coul_cut.cpp: // compute I,J contribution to long-range tail correction -pair_lj_cut_coul_cut.cpp: // count total # of atoms of type I and J via Allreduce -pair_lj_cut_coul_cut.cpp: sig6 * (sig6 - 3.0*rc6) / (9.0*rc9); -pair_lj_cut_coul_cut.cpp: sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9); -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_cut.cpp: r2inv = 1.0/rsq; -pair_lj_cut_coul_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_debye.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj_cut_coul_debye.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj_cut_coul_debye.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_debye.cpp: // loop over neighbors of my atoms -pair_lj_cut_coul_debye.cpp: r2inv = 1.0/rsq; -pair_lj_cut_coul_debye.cpp: rinv = 1.0/r; -pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_debye.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_debye.cpp: // reset cutoffs that were previously set from data file -pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_debye.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_debye.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_debye.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_debye.cpp: r2inv = 1.0/rsq; -pair_lj_cut_coul_debye.cpp: rinv = 1.0/r; -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj_cut_coul_dsf.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp: // loop over neighbors of my atoms -pair_lj_cut_coul_dsf.cpp: double e_self = -(e_shift/2.0 + alpha/MY_PIS) * qtmp*qtmp*qqrd2e; -pair_lj_cut_coul_dsf.cpp: r2inv = 1.0/rsq; -pair_lj_cut_coul_dsf.cpp: prefactor = qqrd2e*qtmp*q[j]/r; -pair_lj_cut_coul_dsf.cpp: t = 1.0 / (1.0 + EWALD_P*alpha*r); -pair_lj_cut_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp: // reset cutoffs that have been explicitly set -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp: error->all(FLERR,"Pair style lj/cut/coul/dsf requires atom attribute q"); -pair_lj_cut_coul_dsf.cpp: f_shift = -(erfcc/cut_coulsq + 2.0/MY_PIS*alpha*erfcd/cut_coul); -pair_lj_cut_coul_dsf.cpp: e_shift = erfcc/cut_coul - f_shift*cut_coul; -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp: double ratio = sigma[i][j] / cut_lj[i][j]; -pair_lj_cut_coul_dsf.cpp: // compute I,J contribution to long-range tail correction -pair_lj_cut_coul_dsf.cpp: // count total # of atoms of type I and J via Allreduce -pair_lj_cut_coul_dsf.cpp: sig6 * (sig6 - 3.0*rc6) / (9.0*rc9); -pair_lj_cut_coul_dsf.cpp: sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9); -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut_coul_dsf.cpp:------------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut_coul_dsf.cpp: r2inv = 1.0/rsq; -pair_lj_cut_coul_dsf.cpp: prefactor = factor_coul * force->qqrd2e * atom->q[i]*atom->q[j]/r; -pair_lj_cut_coul_dsf.cpp: forcecoul = prefactor * (erfcc/r + 2.0*alpha/MY_PIS * erfcd + -pair_lj_cut_coul_dsf.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut.cpp: // loop over neighbors of my atoms -pair_lj_cut.cpp: r2inv = 1.0/rsq; -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut.cpp: // loop over neighbors of my atoms -pair_lj_cut.cpp: r2inv = 1.0/rsq; -pair_lj_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut.cpp: // loop over neighbors of my atoms -pair_lj_cut.cpp: r2inv = 1.0/rsq; -pair_lj_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; -pair_lj_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut.cpp: // loop over neighbors of my atoms -pair_lj_cut.cpp: r2inv = 1.0/rsq; -pair_lj_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; -pair_lj_cut.cpp: r2inv = 1.0/rsq; -pair_lj_cut.cpp: r2inv = 1.0/rsq; -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp: // reset cutoffs that have been explicitly set -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp: // request regular or rRESPA neighbor lists -pair_lj_cut.cpp: // set rRESPA cutoffs -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp: double ratio = sigma[i][j] / cut[i][j]; -pair_lj_cut.cpp: // check interior rRESPA cutoff -pair_lj_cut.cpp: // compute I,J contribution to long-range tail correction -pair_lj_cut.cpp: // count total # of atoms of type I and J via Allreduce -pair_lj_cut.cpp: sig6 * (sig6 - 3.0*rc6) / (9.0*rc9); -pair_lj_cut.cpp: sig6 * (2.0*sig6 - 3.0*rc6) / (9.0*rc9); -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- -pair_lj_cut.cpp:------------------------------------------------------------------------- */ -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_cut.cpp: r2inv = 1.0/rsq; -pair_lj_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj_expand.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_expand.cpp: // loop over neighbors of my atoms -pair_lj_expand.cpp: r2inv = 1.0/rshiftsq; -pair_lj_expand.cpp: fpair = factor_lj*forcelj/rshift/r; -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp: // reset cutoffs that have been explicitly set -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp: // always mix shift arithmetically -pair_lj_expand.cpp: double ratio = sigma[i][j] / cut[i][j]; -pair_lj_expand.cpp: // compute I,J contribution to long-range tail correction -pair_lj_expand.cpp: // count total # of atoms of type I and J via Allreduce -pair_lj_expand.cpp: ((1.0/9.0 + 2.0*shift1/(10.0*rc1) + shift2/(11.0*rc2))*sig6/rc9 - -pair_lj_expand.cpp: (1.0/3.0 + 2.0*shift1/(4.0*rc1) + shift2/(5.0*rc2))/rc3); -pair_lj_expand.cpp: ((1.0/9.0 + 3.0*shift1/(10.0*rc1) + -pair_lj_expand.cpp: 3.0*shift2/(11.0*rc2) + shift3/(12.0*rc3))*2.0*sig6/rc9 - -pair_lj_expand.cpp: (1.0/3.0 + 3.0*shift1/(4.0*rc1) + -pair_lj_expand.cpp: 3.0*shift2/(5.0*rc2) + shift3/(6.0*rc3))/rc3); -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- -pair_lj_expand.cpp:------------------------------------------------------------------------- */ -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_expand.cpp: r2inv = 1.0/rshiftsq; -pair_lj_expand.cpp: fforce = factor_lj*forcelj/rshift/r; -pair_lj_expand.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj_gromacs_coul_gromacs.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp: // loop over neighbors of my atoms -pair_lj_gromacs_coul_gromacs.cpp: r2inv = 1.0/rsq; -pair_lj_gromacs_coul_gromacs.cpp: // skip if qi or qj = 0.0 since this potential may be used as -pair_lj_gromacs_coul_gromacs.cpp: // coarse-grain model with many uncharged atoms -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp: "Pair style lj/gromacs/coul/gromacs requires atom attribute q"); -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp: double r6inv = 1.0/pow(cut_lj,6.0); -pair_lj_gromacs_coul_gromacs.cpp: double r8inv = 1.0/pow(cut_lj,8.0); -pair_lj_gromacs_coul_gromacs.cpp: double t2inv = 1.0/(t*t); -pair_lj_gromacs_coul_gromacs.cpp: double t3inv = t2inv/t; -pair_lj_gromacs_coul_gromacs.cpp: double t3 = 1.0/t3inv; -pair_lj_gromacs_coul_gromacs.cpp: double c6 = r6inv - t3*(6.0*a6/3.0 + 6.0*b6*t/4.0); -pair_lj_gromacs_coul_gromacs.cpp: double c12 = r6inv*r6inv - t3*(12.0*a12/3.0 + 12.0*b12*t/4.0); -pair_lj_gromacs_coul_gromacs.cpp: ljsw3[i][j] = -lj3[i][j]*12.0*a12/3.0 + lj4[i][j]*6.0*a6/3.0; -pair_lj_gromacs_coul_gromacs.cpp: ljsw4[i][j] = -lj3[i][j]*12.0*b12/4.0 + lj4[i][j]*6.0*b6/4.0; -pair_lj_gromacs_coul_gromacs.cpp: double r3inv = 1.0/pow(cut_coul,3.0); -pair_lj_gromacs_coul_gromacs.cpp: t2inv = 1.0/(t*t); -pair_lj_gromacs_coul_gromacs.cpp: t3inv = t2inv/t; -pair_lj_gromacs_coul_gromacs.cpp: coulsw3 = -a1/3.0; -pair_lj_gromacs_coul_gromacs.cpp: coulsw4 = -b1/4.0; -pair_lj_gromacs_coul_gromacs.cpp: coulsw5 = 1.0/cut_coul - t*t*t*(a1/3.0 + b1*t/4.0); -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs_coul_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_gromacs_coul_gromacs.cpp: r2inv = 1.0/rsq; -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj_gromacs.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_gromacs.cpp: // loop over neighbors of my atoms -pair_lj_gromacs.cpp: r2inv = 1.0/rsq; -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp: // reset cutoffs that have been explicitly set -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp: double r6inv = 1.0/pow(cut[i][j],6.0); -pair_lj_gromacs.cpp: double r8inv = 1.0/pow(cut[i][j],8.0); -pair_lj_gromacs.cpp: double t2inv = 1.0/(t*t); -pair_lj_gromacs.cpp: double t3inv = t2inv/t; -pair_lj_gromacs.cpp: double t3 = 1.0/t3inv; -pair_lj_gromacs.cpp: double c6 = r6inv - t3*(6.0*a6/3.0 + 6.0*b6*t/4.0); -pair_lj_gromacs.cpp: double c12 = r6inv*r6inv - t3*(12.0*a12/3.0 + 12.0*b12*t/4.0); -pair_lj_gromacs.cpp: ljsw3[i][j] = -lj3[i][j]*12.0*a12/3.0 + lj4[i][j]*6.0*a6/3.0; -pair_lj_gromacs.cpp: ljsw4[i][j] = -lj3[i][j]*12.0*b12/4.0 + lj4[i][j]*6.0*b6/4.0; -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- -pair_lj_gromacs.cpp:------------------------------------------------------------------------- */ -pair_lj_gromacs.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_gromacs.cpp: r2inv = 1.0/rsq; -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj_smooth.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_smooth.cpp: // loop over neighbors of my atoms -pair_lj_smooth.cpp: r2inv = 1.0/rsq; -pair_lj_smooth.cpp: ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - -pair_lj_smooth.cpp: ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp: // reset cutoffs that have been explicitly set -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp: double r6inv = 1.0/pow(cut_inner[i][j],6.0); -pair_lj_smooth.cpp: double ratio = sigma[i][j] / cut_inner[i][j]; -pair_lj_smooth.cpp: ljsw1[i][j] = r6inv*(lj1[i][j]*r6inv-lj2[i][j]) / cut_inner[i][j]; -pair_lj_smooth.cpp: ljsw2[i][j] = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) / -pair_lj_smooth.cpp: ljsw3[i][j] = -(3.0/tsq) * (ljsw1[i][j] + 2.0/3.0*ljsw2[i][j]*t); -pair_lj_smooth.cpp: ljsw4[i][j] = -1.0/(3.0*tsq) * (ljsw2[i][j] + 2.0*ljsw3[i][j]*t); -pair_lj_smooth.cpp: offset[i][j] = ljsw0[i][j] - ljsw1[i][j]*t - ljsw2[i][j]*tsq/2.0 - -pair_lj_smooth.cpp: ljsw3[i][j]*tsq*t/3.0 - ljsw4[i][j]*tsq*tsq/4.0; -pair_lj_smooth.cpp: double ratio = sigma[i][j] / cut_inner[i][j]; -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_smooth.cpp: r2inv = 1.0/rsq; -pair_lj_smooth.cpp: ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 - -pair_lj_smooth.cpp: ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype]; -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth_linear.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_lj_smooth_linear.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp: // loop over neighbors of my atoms -pair_lj_smooth_linear.cpp: r2inv = 1.0/rsq; -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp: // reset cutoffs that have been explicitly set -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp: double cutinv = 1.0/cut[i][j]; -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- -pair_lj_smooth_linear.cpp:------------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp:/* ---------------------------------------------------------------------- */ -pair_lj_smooth_linear.cpp: r2inv = 1.0/rsq; -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_mie_cut.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_mie_cut.cpp: // loop over neighbors of my atoms -pair_mie_cut.cpp: r2inv = 1.0/rsq; -pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); -pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_mie_cut.cpp: // loop over neighbors of my atoms -pair_mie_cut.cpp: r2inv = 1.0/rsq; -pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); -pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); -pair_mie_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_mie_cut.cpp: // loop over neighbors of my atoms -pair_mie_cut.cpp: r2inv = 1.0/rsq; -pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); -pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); -pair_mie_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; -pair_mie_cut.cpp: rsw = (sqrt(rsq) - cut_out_on)/cut_out_diff; -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_mie_cut.cpp: // loop over neighbors of my atoms -pair_mie_cut.cpp: r2inv = 1.0/rsq; -pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); -pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); -pair_mie_cut.cpp: rsw = (sqrt(rsq) - cut_in_off)/cut_in_diff; -pair_mie_cut.cpp: r2inv = 1.0/rsq; -pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); -pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); -pair_mie_cut.cpp: r2inv = 1.0/rsq; -pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); -pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp: // reset cutoffs that have been explicitly set -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp: // request regular or rRESPA neighbor lists -pair_mie_cut.cpp: // set rRESPA cutoffs -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp: Cmie[i][j] = (gamR[i][j]/(gamR[i][j]-gamA[i][j]) * -pair_mie_cut.cpp: pow((gamR[i][j]/gamA[i][j]), -pair_mie_cut.cpp: (gamA[i][j]/(gamR[i][j]-gamA[i][j])))); -pair_mie_cut.cpp: double ratio = sigma[i][j] / cut[i][j]; -pair_mie_cut.cpp: // check interior rRESPA cutoff -pair_mie_cut.cpp: // compute I,J contribution to long-range tail correction -pair_mie_cut.cpp: // count total # of atoms of type I and J via Allreduce -pair_mie_cut.cpp: (siggamR/((gamR[i][j]-3.0)*rcgamR)-siggamA/((gamA[i][j]-3.0)*rcgamA)); -pair_mie_cut.cpp: ptail_ij = Cmie[i][j]*2.0*MY_PI*all[0]*all[1]*epsilon[i][j]/3.0* -pair_mie_cut.cpp: ((gamR[i][j]/(gamR[i][j]-3.0))*siggamR/rcgamR- -pair_mie_cut.cpp: (gamA[i][j]/(gamA[i][j]-3.0))*siggamA/rcgamA); -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- -pair_mie_cut.cpp:------------------------------------------------------------------------- */ -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_mie_cut.cpp: r2inv = 1.0/rsq; -pair_mie_cut.cpp: rgamA = pow(r2inv,(gamA[itype][jtype]/2.0)); -pair_mie_cut.cpp: rgamR = pow(r2inv,(gamR[itype][jtype]/2.0)); -pair_mie_cut.cpp:/* ---------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_morse.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- */ -pair_morse.cpp: // loop over neighbors of my atoms -pair_morse.cpp: fpair = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r; -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp: // reset cutoffs that have been explicitly set -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- -pair_morse.cpp:------------------------------------------------------------------------- */ -pair_morse.cpp:/* ---------------------------------------------------------------------- */ -pair_morse.cpp: fforce = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r; -pair_morse.cpp:/* ---------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_soft.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- */ -pair_soft.cpp: // loop over neighbors of my atoms -pair_soft.cpp: arg = MY_PI*r/cut[itype][jtype]; -pair_soft.cpp: sin(arg) * MY_PI/cut[itype][jtype]/r; -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp: // reset cutoffs that have been explicitly set -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp: // always mix prefactors geometrically -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- -pair_soft.cpp:------------------------------------------------------------------------- */ -pair_soft.cpp:/* ---------------------------------------------------------------------- */ -pair_soft.cpp: arg = MY_PI*r/cut[itype][jtype]; -pair_soft.cpp: sin(arg) * MY_PI/cut[itype][jtype]/r; -pair_soft.cpp:/* ---------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- -pair_spin.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_spin.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_spin.cpp:------------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- */ -pair_spin.cpp: // Pair spin computations -pair_spin.cpp: // Loop over neighbors of my itoms -pair_spin.cpp: //Loop on Neighbors -pair_spin.cpp: rsq = delx*delx + dely*dely + delz*delz; //square or inter-atomic distance -pair_spin.cpp: rd = sqrt(rsq); //Inter-atomic distance -pair_spin.cpp: //Exchange interaction -pair_spin.cpp: //DM interaction -pair_spin.cpp: //ME interaction -pair_spin.cpp:/* ---------------------------------------------------------------------- */ -pair_spin.cpp: ra = rsq/J_3[itype][jtype]/J_3[itype][jtype]; -pair_spin.cpp:/* ---------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- */ -pair_spin.cpp: inorm = 1.0/sqrt(rx*rx+ry*ry+rz*rz); -pair_spin.cpp: // printf("test val fmi=%g, fmj=%g \n",fmi[2],fmj[2]); -pair_spin.cpp:/* ---------------------------------------------------------------------- -pair_spin.cpp:------------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- -pair_spin.cpp:------------------------------------------------------------------------- */ -pair_spin.cpp: error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); -pair_spin.cpp: // reset cutoffs that have been explicitly set -pair_spin.cpp:/* ---------------------------------------------------------------------- -pair_spin.cpp:------------------------------------------------------------------------- */ -pair_spin.cpp: double hbar = force->hplanck/MY_2PI; -pair_spin.cpp: J1 /= hbar; -pair_spin.cpp: double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz); -pair_spin.cpp: double hbar = force->hplanck/MY_2PI; -pair_spin.cpp: dm /= hbar; -pair_spin.cpp: double inorm = 1.0/(mex*mex+mey*mey+mez*mez); -pair_spin.cpp: double hbar = force->hplanck/MY_2PI; -pair_spin.cpp: me /= hbar; -pair_spin.cpp: //Check if Jex [][] still works for Ferrimagnetic exchange -pair_spin.cpp:/* ---------------------------------------------------------------------- -pair_spin.cpp:------------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- -pair_spin.cpp:------------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- -pair_spin.cpp:------------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- -pair_spin.cpp:------------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- -pair_spin.cpp:------------------------------------------------------------------------- */ -pair_spin.cpp:/* ---------------------------------------------------------------------- -pair_spin.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_table.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- */ -pair_table.cpp: // loop over neighbors of my atoms -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp: // new settings -pair_table.cpp: // optional keywords -pair_table.cpp: // assert the tabulation is compatible with a specific long-range solver -pair_table.cpp: // delete old tables, since cannot just change settings -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp: // set table cutoff -pair_table.cpp: // error check on table parameters -pair_table.cpp: // insure cutoff is within table -pair_table.cpp: // for BITMAP tables, file values can be in non-ascending order -pair_table.cpp: // match = 1 if don't need to spline read-in tables -pair_table.cpp: // this is only the case if r values needed by final tables -pair_table.cpp: // exactly match r values read from file -pair_table.cpp: // for tabstyle SPLINE, always need to build spline tables -pair_table.cpp: // spline read-in values and compute r,e,f vectors within table -pair_table.cpp: // store ptr to table in tabindex -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp: // open file -pair_table.cpp: // loop until section found with matching keyword -pair_table.cpp: if (strspn(line," \t\n\r") == strlen(line)) continue; // blank line -pair_table.cpp: if (line[0] == '#') continue; // comment -pair_table.cpp: if (strcmp(word,keyword) == 0) break; // matching keyword -pair_table.cpp: fgets(line,MAXLINE,fp); // no match, skip section -pair_table.cpp: // read args on 2nd line of section -pair_table.cpp: // allocate table arrays for file values -pair_table.cpp: // setup bitmap parameters for table to read in -pair_table.cpp: // read r,e,f table values from file -pair_table.cpp: // if rflag set, compute r -pair_table.cpp: // if rflag not set, use r from file -pair_table.cpp: rnew = tb->rlo + (tb->rhi - tb->rlo)*i/(tb->ninput-1); -pair_table.cpp: (tb->rhi*tb->rhi - tb->rlo*tb->rlo)*i/(tb->ninput-1); -pair_table.cpp: if (tb->rflag && fabs(rnew-rfile)/rfile > EPSILONR) rerror++; -pair_table.cpp: // close file -pair_table.cpp: // warn if force != dE/dr at any point that is not an inflection point -pair_table.cpp: // check via secant approximation to dE/dr -pair_table.cpp: // skip two end points since do not have surrounding secants -pair_table.cpp: // inflection point is where curvature changes sign -pair_table.cpp: fleft = - (e-eprev) / (r-rprev); -pair_table.cpp: fright = - (enext-e) / (rnext-r); -pair_table.cpp: //printf("Values %d: %g %g %g\n",i,r,e,f); -pair_table.cpp: //printf(" secant %d %d %g: %g %g %g\n",i,ferror,r,fleft,fright,f); -pair_table.cpp: sprintf(str,"%d of %d force values in table are inconsistent with -dE/dr.\n" -pair_table.cpp: // warn if re-computed distance values differ from file values -pair_table.cpp: // warn if data was read incompletely, e.g. columns were missing -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp: tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->rfile[1] - tb->rfile[0]); -pair_table.cpp: tb->fphi = (tb->ffile[tb->ninput-1] - tb->ffile[tb->ninput-2]) / -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp: format of line: N value R/RSQ/BITMAP lo hi FPRIME fplo fphi -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp: // inner = inner table bound -pair_table.cpp: // cut = outer table bound -pair_table.cpp: // delta = table spacing in rsq for N-1 bins -pair_table.cpp: tb->delta = (tb->cut*tb->cut - tb->innersq) / tlm1; -pair_table.cpp: tb->invdelta = 1.0/tb->delta; -pair_table.cpp: // direct lookup tables -pair_table.cpp: // N-1 evenly spaced bins in rsq from inner to cut -pair_table.cpp: // e,f = value at midpt of bin -pair_table.cpp: // e,f are N-1 in length since store 1 value at bin midpt -pair_table.cpp: // f is converted to f/r when stored in f[i] -pair_table.cpp: // e,f are never a match to read-in values, always computed via spline interp -pair_table.cpp: tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; -pair_table.cpp: // linear tables -pair_table.cpp: // N-1 evenly spaced bins in rsq from inner to cut -pair_table.cpp: // rsq,e,f = value at lower edge of bin -pair_table.cpp: // de,df values = delta from lower edge to upper edge of bin -pair_table.cpp: // rsq,e,f are N in length so de,df arrays can compute difference -pair_table.cpp: // f is converted to f/r when stored in f[i] -pair_table.cpp: // e,f can match read-in values, else compute via spline interp -pair_table.cpp: tb->f[i] = tb->ffile[i]/r; -pair_table.cpp: tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; -pair_table.cpp: // cubic spline tables -pair_table.cpp: // N-1 evenly spaced bins in rsq from inner to cut -pair_table.cpp: // rsq,e,f = value at lower edge of bin -pair_table.cpp: // e2,f2 = spline coefficient for each bin -pair_table.cpp: // rsq,e,f,e2,f2 are N in length so have N-1 spline bins -pair_table.cpp: // f is converted to f/r after e is splined -pair_table.cpp: // e,f can match read-in values, else compute via spline interp -pair_table.cpp: tb->deltasq6 = tb->delta*tb->delta / 6.0; -pair_table.cpp: tb->f[i] = tb->ffile[i]/r; -pair_table.cpp: // ep0,epn = dh/dg at inner and at cut -pair_table.cpp: // h(r) = e(r) and g(r) = r^2 -pair_table.cpp: // dh/dg = (de/dr) / 2r = -f/2r -pair_table.cpp: double ep0 = - tb->f[0] / (2.0 * sqrt(tb->innersq)); -pair_table.cpp: double epn = - tb->f[tlm1] / (2.0 * tb->cut); -pair_table.cpp: // fp0,fpn = dh/dg at inner and at cut -pair_table.cpp: // h(r) = f(r)/r and g(r) = r^2 -pair_table.cpp: // dh/dg = (1/r df/dr - f/r^2) / 2r -pair_table.cpp: // dh/dg in secant approx = (f(r2)/r2 - f(r1)/r1) / (g(r2) - g(r1)) -pair_table.cpp: if (tb->fpflag) fp0 = (tb->fplo/sqrt(tb->innersq) - tb->f[0]/tb->innersq) / -pair_table.cpp: fp0 = (splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq2)) / -pair_table.cpp: sqrt(rsq2) - tb->f[0] / sqrt(rsq1)) / (secant_factor*tb->delta); -pair_table.cpp: (tb->fphi/tb->cut - tb->f[tlm1]/(tb->cut*tb->cut)) / (2.0 * tb->cut); -pair_table.cpp: fpn = (tb->f[tlm1] / sqrt(rsq2) - -pair_table.cpp: splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,sqrt(rsq1)) / -pair_table.cpp: sqrt(rsq1)) / (secant_factor*tb->delta); -pair_table.cpp: for (int i = 0; i < tablength; i++) tb->f[i] /= sqrt(tb->rsq[i]); -pair_table.cpp: // bitmapped linear tables -pair_table.cpp: // 2^N bins from inner to cut, spaced in bitmapped manner -pair_table.cpp: // f is converted to f/r when stored in f[i] -pair_table.cpp: // e,f can match read-in values, else compute via spline interp -pair_table.cpp: // linear lookup tables of length ntable = 2^n -pair_table.cpp: // stored value = value at lower edge of bin -pair_table.cpp: tb->f[i] = tb->ffile[i]/r; -pair_table.cpp: tb->f[i] = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; -pair_table.cpp: tb->drsq[i] = 1.0/(tb->rsq[i+1] - tb->rsq[i]); -pair_table.cpp: // get the delta values for the last table entries -pair_table.cpp: // tables are connected periodically between 0 and ntablem1 -pair_table.cpp: tb->drsq[ntablem1] = 1.0/(tb->rsq[0] - tb->rsq[ntablem1]); -pair_table.cpp: // get the correct delta values at itablemax -pair_table.cpp: // smallest r is in bin itablemin -pair_table.cpp: // largest r is in bin itablemax, which is itablemin-1, -pair_table.cpp: // or ntablem1 if itablemin=0 -pair_table.cpp: // deltas at itablemax only needed if corresponding rsq < cut*cut -pair_table.cpp: // if so, compute deltas between rsq and cut*cut -pair_table.cpp: // if tb->match, data at cut*cut is unavailable, so we'll take -pair_table.cpp: // deltas at itablemax-1 as a good approximation -pair_table.cpp: f_tmp = splint(tb->rfile,tb->ffile,tb->f2file,tb->ninput,r)/r; -pair_table.cpp: tb->drsq[itablemax] = 1.0/(rsq_lookup.f - tb->rsq[itablemax]); -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp: u[0] = (3.0/(x[1]-x[0])) * ((y[1]-y[0]) / (x[1]-x[0]) - yp1); -pair_table.cpp: sig = (x[i]-x[i-1]) / (x[i+1]-x[i-1]); -pair_table.cpp: y2[i] = (sig-1.0) / p; -pair_table.cpp: u[i] = (y[i+1]-y[i]) / (x[i+1]-x[i]) - (y[i]-y[i-1]) / (x[i]-x[i-1]); -pair_table.cpp: u[i] = (6.0*u[i] / (x[i+1]-x[i-1]) - sig*u[i-1]) / p; -pair_table.cpp: un = (3.0/(x[n-1]-x[n-2])) * (ypn - (y[n-1]-y[n-2]) / (x[n-1]-x[n-2])); -pair_table.cpp: y2[n-1] = (un-qn*u[n-2]) / (qn*y2[n-2] + 1.0); -pair_table.cpp:/* ---------------------------------------------------------------------- */ -pair_table.cpp: a = (xa[khi]-x) / h; -pair_table.cpp: b = (x-xa[klo]) / h; -pair_table.cpp: ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0; -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- */ -pair_table.cpp:/* ---------------------------------------------------------------------- -pair_table.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_yukawa.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- */ -pair_yukawa.cpp: // loop over neighbors of my atoms -pair_yukawa.cpp: r2inv = 1.0/rsq; -pair_yukawa.cpp: rinv = 1.0/r; -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp: // reset cutoffs that have been explicitly set -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp: offset[i][j] = a[i][j] * screening / cut[i][j]; -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- -pair_yukawa.cpp:------------------------------------------------------------------------- */ -pair_yukawa.cpp:/* ---------------------------------------------------------------------- */ -pair_yukawa.cpp: r2inv = 1.0/rsq; -pair_yukawa.cpp: rinv = 1.0/r; -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_zbl.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp:// From J.F. Zeigler, J. P. Biersack and U. Littmark, -pair_zbl.cpp:// "The Stopping and Range of Ions in Matter" volume 1, Pergamon, 1985. -pair_zbl.cpp:/* ---------------------------------------------------------------------- */ -pair_zbl.cpp:/* ---------------------------------------------------------------------- */ -pair_zbl.cpp:/* ---------------------------------------------------------------------- */ -pair_zbl.cpp: // loop over neighbors of my atoms -pair_zbl.cpp: fpair *= -1.0/r; -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp: // set flag for each i-j pair -pair_zbl.cpp: // set z-parameter only for i-i pairs -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp:/* ---------------------------------------------------------------------- */ -pair_zbl.cpp: fforce *= -1.0/r; -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp: double rinv = 1.0/r; -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp: double rinv = 1.0/r; -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp: double rinv = 1.0/r; -pair_zbl.cpp:/* ---------------------------------------------------------------------- -pair_zbl.cpp:------------------------------------------------------------------------- */ -pair_zbl.cpp: double ainv = (pow(zi,pzbl) + pow(zj,pzbl))/(a0*force->angstrom); -pair_zbl.cpp: // e = t^3 (sw3 + sw4*t) + sw5 -pair_zbl.cpp: // = A/3*t^3 + B/4*t^4 + C -pair_zbl.cpp: // sw3 = A/3 -pair_zbl.cpp: // sw4 = B/4 -pair_zbl.cpp: // sw5 = C -pair_zbl.cpp: // dedr = t^2 (sw1 + sw2*t) -pair_zbl.cpp: // = A*t^2 + B*t^3 -pair_zbl.cpp: // sw1 = A -pair_zbl.cpp: // sw2 = B -pair_zbl.cpp: // de2dr2 = 2*A*t + 3*B*t^2 -pair_zbl.cpp: // Require that at t = tc: -pair_zbl.cpp: // e = -Fc -pair_zbl.cpp: // dedr = -Fc' -pair_zbl.cpp: // d2edr2 = -Fc'' -pair_zbl.cpp: // Hence: -pair_zbl.cpp: // A = (-3Fc' + tc*Fc'')/tc^2 -pair_zbl.cpp: // B = ( 2Fc' - tc*Fc'')/tc^3 -pair_zbl.cpp: // C = -Fc + tc/2*Fc' - tc^2/12*Fc'' -pair_zbl.cpp: double swa = (-3.0*fcp + tc*fcpp)/(tc*tc); -pair_zbl.cpp: double swb = ( 2.0*fcp - tc*fcpp)/(tc*tc*tc); -pair_zbl.cpp: double swc = -fc + (tc/2.0)*fcp - (tc*tc/12.0)*fcpp; -pair_zbl.cpp: sw3[i][j] = swa/3.0; -pair_zbl.cpp: sw4[i][j] = swb/4.0; -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -pair_zero.cpp: http://lammps.sandia.gov, Sandia National Laboratories -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp: // reset cutoffs that have been explicitly set -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -pair_zero.cpp:/* ---------------------------------------------------------------------- -pair_zero.cpp:------------------------------------------------------------------------- */ -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -procmap.cpp: http://lammps.sandia.gov, Sandia National Laboratories -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp:enum{MULTIPLE}; // same as in Comm -procmap.cpp:/* ---------------------------------------------------------------------- */ -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: // factors = list of all possible 3 factors of processor count -procmap.cpp: // constrain by 2d, user request, other partition -procmap.cpp: // user/other constraints make failure possible -procmap.cpp: // select best set of 3 factors based on surface area of proc sub-domains -procmap.cpp: // clean-up -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: // nfactors = list of all possible 3 factors of node count -procmap.cpp: // constrain by 2d -procmap.cpp: int nnpossible = factor(nprocs/ncores,NULL); -procmap.cpp: nnpossible = factor(nprocs/ncores,nfactors); -procmap.cpp: // cfactors = list of all possible 3 factors of core count -procmap.cpp: // constrain by 2d -procmap.cpp: // factors = all combinations of nfactors and cfactors -procmap.cpp: // factors stores additional index pointing to corresponding cfactors -procmap.cpp: // constrain by user request, other partition -procmap.cpp: // user/other constraints make failure possible -procmap.cpp: // select best set of 3 factors based on surface area of proc sub-domains -procmap.cpp: // index points to corresponding core factorization -procmap.cpp: // clean-up -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: // hardwire this for now -procmap.cpp: // get names of all nodes -procmap.cpp: // get number of procs per node -procmap.cpp: // NOTE: could do this without STL map -procmap.cpp: procs_per_numa = procs_per_node / numa_nodes; -procmap.cpp: // error if any of these conditions met -procmap.cpp: if (nprocs % procs_per_numa || // total procs not a multiple of node -procmap.cpp: user_procgrid[0] > 1 || // user specified grid > 1 in any dim -procmap.cpp: // user settings for the factorization per numa node -procmap.cpp: // currently not user settable -procmap.cpp: // if user specifies 1 for a proc grid dimension, -procmap.cpp: // also use 1 for the numa grid dimension -procmap.cpp: // initial factorization within NUMA node -procmap.cpp: // user_nodegrid = implied user constraints on nodes -procmap.cpp: user_nodegrid[0] = user_procgrid[0] / numagrid[0]; -procmap.cpp: user_nodegrid[1] = user_procgrid[1] / numagrid[1]; -procmap.cpp: user_nodegrid[2] = user_procgrid[2] / numagrid[2]; -procmap.cpp: // factorization for the grid of NUMA nodes -procmap.cpp: int node_count = nprocs / procs_per_numa; -procmap.cpp: // repeat NUMA node factorization using subdomain sizes -procmap.cpp: // refines the factorization if the user specified the node layout -procmap.cpp: // NOTE: this will not re-enforce user-procgrid constraint will it? -procmap.cpp: // assign a unique id to each node -procmap.cpp: // return the proc-level factorization -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: // skip header = blank and comment lines -procmap.cpp: // cmap = map of procs to grid -procmap.cpp: // store for use in custom_map() -procmap.cpp: // error check on cmap values -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: // setup NUMA params that numa_grid() sets up -procmap.cpp: node_id = me/ncores; -procmap.cpp: nodegrid[0] = procgrid[0] / coregrid[0]; -procmap.cpp: nodegrid[1] = procgrid[1] / coregrid[1]; -procmap.cpp: nodegrid[2] = procgrid[2] / coregrid[2]; -procmap.cpp: // now can use numa_map() to perform mapping -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: // proc IDs of neighbors -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: nodegrid[0] = procgrid[0] / coregrid[0]; -procmap.cpp: nodegrid[1] = procgrid[1] / coregrid[1]; -procmap.cpp: nodegrid[2] = procgrid[2] / coregrid[2]; -procmap.cpp: inode = i/coregrid[0]; -procmap.cpp: jnode = j/coregrid[1]; -procmap.cpp: knode = k/coregrid[2]; -procmap.cpp: // proc IDs of neighbors -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: // setup a per node communicator and find rank within -procmap.cpp: // setup a per numa communicator and find rank within -procmap.cpp: int local_numa = node_rank / procs_per_numa; -procmap.cpp: // setup a communicator with the rank 0 procs from each numa node -procmap.cpp: // use the MPI Cartesian routines to map the nodes to the grid -procmap.cpp: // broadcast numa node location in grid to other procs in numa node -procmap.cpp: // compute my location within the node grid -procmap.cpp: int z_offset = numa_rank / (numagrid[0] * numagrid[1]); -procmap.cpp: int y_offset = (numa_rank % (numagrid[0] * numagrid[1]))/numagrid[0]; -procmap.cpp: // allgather of myloc into gridi to fill grid2proc -procmap.cpp: // proc IDs of neighbors -procmap.cpp: // clean-up -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: // proc IDs of neighbors -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: // find me in the grid -procmap.cpp: // polled comm of grid mapping info from each proc to proc 0 -procmap.cpp: // close output file -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: nyz = n/i; -procmap.cpp: factors[m][2] = nyz/j; -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp: where Nx,Ny,Nz = node grid = procgrid/coregrid -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: if ((other_procgrid[0]/other_coregrid[0]) % factors[i][0]) flag = 1; -procmap.cpp: if ((other_procgrid[1]/other_coregrid[1]) % factors[i][1]) flag = 1; -procmap.cpp: if ((other_procgrid[2]/other_coregrid[2]) % factors[i][2]) flag = 1; -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -procmap.cpp: // determine cross-sectional areas for orthogonal and triclinic boxes -procmap.cpp: // for triclinic, area = cross product of 2 edge vectors stored in h matrix -procmap.cpp: // area[3] = surface area 3 box faces divided by sx,sy,sz -procmap.cpp: // area[0] = xy, area[1] = xz, area[2] = yz -procmap.cpp: area[0] = domain->xprd * domain->yprd / (sx*sy); -procmap.cpp: area[1] = domain->xprd * domain->zprd / (sx*sz); -procmap.cpp: area[2] = domain->yprd * domain->zprd / (sy*sz); -procmap.cpp: area[0] = sqrt(c[0]*c[0] + c[1]*c[1] + c[2]*c[2]) / (sx*sy); -procmap.cpp: area[1] = sqrt(c[0]*c[0] + c[1]*c[1] + c[2]*c[2]) / (sx*sz); -procmap.cpp: area[2] = sqrt(c[0]*c[0] + c[1]*c[1] + c[2]*c[2]) / (sy*sz); -procmap.cpp: surf = area[0]/factors[m][0]/factors[m][1] + -procmap.cpp: area[1]/factors[m][0]/factors[m][2] + -procmap.cpp: area[2]/factors[m][1]/factors[m][2]; -procmap.cpp:/* ---------------------------------------------------------------------- -procmap.cpp:------------------------------------------------------------------------- */ -python.cpp:/* ---------------------------------------------------------------------- -python.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -python.cpp: http://lammps.sandia.gov, Sandia National Laboratories -python.cpp:------------------------------------------------------------------------- */ -python.cpp:/* ---------------------------------------------------------------------- */ -python.cpp: // implementation of Python interface is only loaded on demand -python.cpp: // and only if PYTHON package has been installed and compiled into binary -python.cpp:/* ---------------------------------------------------------------------- */ -python.cpp:/* ---------------------------------------------------------------------- */ -python.cpp:/* ---------------------------------------------------------------------- */ -python.cpp:/* ---------------------------------------------------------------------- */ -python.cpp:/* ---------------------------------------------------------------------- */ -python.cpp:/* ------------------------------------------------------------------ */ -python.cpp:/* ------------------------------------------------------------------ */ -python.cpp:/* ------------------------------------------------------------------ */ -python.cpp:/* ------------------------------------------------------------------ */ -random_mars.cpp:/* ---------------------------------------------------------------------- -random_mars.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -random_mars.cpp: http://lammps.sandia.gov, Sandia National Laboratories -random_mars.cpp:------------------------------------------------------------------------- */ -random_mars.cpp:// Marsaglia random number generator -random_mars.cpp:// see RANMAR in F James, Comp Phys Comm, 60, 329 (1990) -random_mars.cpp:/* ---------------------------------------------------------------------- */ -random_mars.cpp: ij = (seed-1)/30082; -random_mars.cpp: i = (ij/177) % 177 + 2; -random_mars.cpp: k = (kl/169) % 178 + 1; -random_mars.cpp: c = 362436.0 / 16777216.0; -random_mars.cpp: cd = 7654321.0 / 16777216.0; -random_mars.cpp: cm = 16777213.0 / 16777216.0; -random_mars.cpp:/* ---------------------------------------------------------------------- */ -random_mars.cpp:/* ---------------------------------------------------------------------- -random_mars.cpp:------------------------------------------------------------------------- */ -random_mars.cpp:/* ---------------------------------------------------------------------- -random_mars.cpp:------------------------------------------------------------------------- */ -random_mars.cpp: fac = sqrt(-2.0*log(rsq)/rsq); -random_park.cpp:/* ---------------------------------------------------------------------- -random_park.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -random_park.cpp: http://lammps.sandia.gov, Sandia National Laboratories -random_park.cpp:------------------------------------------------------------------------- */ -random_park.cpp:// Park/Miller RNG -random_park.cpp:#define AM (1.0/IM) -random_park.cpp:/* ---------------------------------------------------------------------- */ -random_park.cpp:/* ---------------------------------------------------------------------- -random_park.cpp:------------------------------------------------------------------------- */ -random_park.cpp: int k = seed/IQ; -random_park.cpp:/* ---------------------------------------------------------------------- -random_park.cpp:------------------------------------------------------------------------- */ -random_park.cpp: fac = sqrt(-2.0*log(rsq)/rsq); -random_park.cpp:/* ---------------------------------------------------------------------- */ -random_park.cpp:/* ---------------------------------------------------------------------- -random_park.cpp:------------------------------------------------------------------------- */ -random_park.cpp: // keep 31 bits of unsigned int as new seed -random_park.cpp: // do not allow seed = 0, since will cause hang in gaussian() -random_park.cpp: // warm up the RNG -random_park.cpp:/* ---------------------------------------------------------------------- */ -rcb.cpp:/* ---------------------------------------------------------------------- -rcb.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -rcb.cpp: http://lammps.sandia.gov, Sandia National Laboratories -rcb.cpp:------------------------------------------------------------------------- */ -rcb.cpp:// prototypes for non-class functions -rcb.cpp:// NOTE: if want to have reuse flag, need to sum Tree across procs -rcb.cpp:/* ---------------------------------------------------------------------- */ -rcb.cpp: // create MPI data and function types for box and median AllReduce ops -rcb.cpp:/* ---------------------------------------------------------------------- */ -rcb.cpp:/* ---------------------------------------------------------------------- -rcb.cpp: perform RCB balancing of N particles at coords X in bounding box LO/HI -rcb.cpp: defined by final lo/hi -rcb.cpp: // NOTE: worry about re-use of data structs for fix balance? -rcb.cpp:------------------------------------------------------------------------- */ -rcb.cpp: // create list of my Dots -rcb.cpp: // initial bounding box = simulation box -rcb.cpp: // includes periodic or shrink-wrapped boundaries -rcb.cpp: // initialize counters -rcb.cpp: // create communicator for use in recursion -rcb.cpp: // recurse until partition is a single proc = me -rcb.cpp: // proclower,procupper = lower,upper procs in partition -rcb.cpp: // procmid = 1st proc in upper half of partition -rcb.cpp: // if odd # of procs, lower partition gets extra one -rcb.cpp: procmid = proclower + (procupper - proclower) / 2 + 1; -rcb.cpp: // determine communication partner(s) -rcb.cpp: // readnumber = # of proc partners to read from -rcb.cpp: // wttot = summed weight of entire partition -rcb.cpp: // search tolerance = largest single weight (plus epsilon) -rcb.cpp: // targetlo = desired weight in lower half of partition -rcb.cpp: // targethi = desired weight in upper half of partition -rcb.cpp: targetlo = wttot * (procmid - proclower) / (procupper + 1 - proclower); -rcb.cpp: // attempt a cut in each dimension -rcb.cpp: // each cut produces 2 boxes, each with a reduced box length in that dim -rcb.cpp: // smaller = the smaller of the 2 reduced box lengths in that dimension -rcb.cpp: // choose to cut in dimension which produces largest smaller value -rcb.cpp: // this should induce final proc sub-boxes to be as cube-ish as possible -rcb.cpp: // dim_select = selected cut dimension -rcb.cpp: // valuehalf_select = valuehalf in that dimension -rcb.cpp: // dotmark_select = dot markings in that dimension -rcb.cpp: // create active list and mark array for dots -rcb.cpp: // initialize active list to all dots -rcb.cpp: // median iteration -rcb.cpp: // zoom in on bisector until correct # of dots in each half of partition -rcb.cpp: // as each iteration of median-loop begins, require: -rcb.cpp: // all non-active dots are marked with 0/1 in dotmark -rcb.cpp: // valuemin <= every active dot <= valuemax -rcb.cpp: // wtlo, wthi = total wt of non-active dots -rcb.cpp: // when leave median-loop, require only: -rcb.cpp: // valuehalf = correct cut position -rcb.cpp: // all dots <= valuehalf are marked with 0 in dotmark -rcb.cpp: // all dots >= valuehalf are marked with 1 in dotmark -rcb.cpp: // markactive = which side of cut is active = 0/1 -rcb.cpp: // indexlo,indexhi = indices of dot closest to median -rcb.cpp: // choose bisector value -rcb.cpp: // use old value on 1st iteration if old cut dimension is the same -rcb.cpp: // on 2nd option: could push valuehalf towards geometric center -rcb.cpp: // with "1.0-factor" to force overshoot -rcb.cpp: valuehalf = valuemin + (targetlo - wtlo) / -rcb.cpp: // initialize local median data structure -rcb.cpp: // mark all active dots on one side or other of bisector -rcb.cpp: // also set all fields in median data struct -rcb.cpp: // save indices of closest dots on either side -rcb.cpp: if (dots[i].x[dim] <= valuehalf) { // in lower part -rcb.cpp: if (dots[i].x[dim] > medme.valuelo) { // my closest dot -rcb.cpp: } else if (dots[i].x[dim] == medme.valuelo) { // tied for closest -rcb.cpp: else { // in upper part -rcb.cpp: if (dots[i].x[dim] < medme.valuehi) { // my closest dot -rcb.cpp: } else if (dots[i].x[dim] == medme.valuehi) { // tied for closest -rcb.cpp: // combine median data struct across current subset of procs -rcb.cpp: // test median guess for convergence -rcb.cpp: // move additional dots that are next to cut across it -rcb.cpp: if (wtlo + med.totallo < targetlo) { // lower half TOO SMALL -rcb.cpp: if (med.counthi == 1) { // only one dot to move -rcb.cpp: if (wtlo + med.wthi < targetlo) { // move it, keep iterating -rcb.cpp: else { // only move if beneficial -rcb.cpp: break; // all done -rcb.cpp: else { // multiple dots to move -rcb.cpp: if (wtlo + med.wthi >= targetlo) { // all done -rcb.cpp: } // wtok = most I can move -rcb.cpp: if (dots[i].x[dim] == med.valuehi) { // only move if better -rcb.cpp: if (breakflag) break; // done if moved enough -rcb.cpp: if (targetlo-wtlo <= tolerance) break; // close enough -rcb.cpp: valuemin = med.valuehi; // iterate again -rcb.cpp: else if (wthi + med.totalhi < targethi) { // upper half TOO SMALL -rcb.cpp: if (med.countlo == 1) { // only one dot to move -rcb.cpp: if (wthi + med.wtlo < targethi) { // move it, keep iterating -rcb.cpp: else { // only move if beneficial -rcb.cpp: break; // all done -rcb.cpp: else { // multiple dots to move -rcb.cpp: if (wthi + med.wtlo >= targethi) { // all done -rcb.cpp: } // wtok = most I can move -rcb.cpp: if (dots[i].x[dim] == med.valuelo) { // only move if better -rcb.cpp: if (breakflag) break; // done if moved enough -rcb.cpp: if (targethi-wthi <= tolerance) break; // close enough -rcb.cpp: valuemax = med.valuelo; // iterate again -rcb.cpp: else // Goldilocks result: both partitions just right -rcb.cpp: // shrink the active list -rcb.cpp: // cut produces 2 sub-boxes with reduced size in dim -rcb.cpp: // compare smaller of the 2 sizes to previous dims -rcb.cpp: // keep dim that has the largest smaller -rcb.cpp: // copy results for best dim cut into dim,valuehalf,dotmark -rcb.cpp: // found median -rcb.cpp: // store cut info only if I am procmid -rcb.cpp: // use cut to shrink my RCB bounding box -rcb.cpp: // outgoing = number of dots to ship to partner -rcb.cpp: // nkeep = number of dots that have never migrated -rcb.cpp: // alert partner how many dots I'll send, read how many I'll recv -rcb.cpp: // check if need to alloc more space -rcb.cpp: // malloc comm send buffer -rcb.cpp: // fill buffer with dots that are marked for sending -rcb.cpp: // pack down the unmarked ones -rcb.cpp: // post receives for dots -rcb.cpp: // handshake before sending dots to insure recvs have been posted -rcb.cpp: // send dots to partner -rcb.cpp: // wait until all dots are received -rcb.cpp: // cut partition in half, create new communicators of 1/2 size -rcb.cpp: // clean up -rcb.cpp: // set public variables with results of rebalance -rcb.cpp:/* ---------------------------------------------------------------------- -rcb.cpp: perform RCB balancing of N particles at coords X in bounding box LO/HI -rcb.cpp: defined by final lo/hi -rcb.cpp: // NOTE: worry about re-use of data structs for fix balance? -rcb.cpp:------------------------------------------------------------------------- */ -rcb.cpp: // create list of my Dots -rcb.cpp: // initial bounding box = simulation box -rcb.cpp: // includes periodic or shrink-wrapped boundaries -rcb.cpp: // initialize counters -rcb.cpp: // create communicator for use in recursion -rcb.cpp: // recurse until partition is a single proc = me -rcb.cpp: // proclower,procupper = lower,upper procs in partition -rcb.cpp: // procmid = 1st proc in upper half of partition -rcb.cpp: // if odd # of procs, lower partition gets extra one -rcb.cpp: procmid = proclower + (procupper - proclower) / 2 + 1; -rcb.cpp: // determine communication partner(s) -rcb.cpp: // readnumber = # of proc partners to read from -rcb.cpp: // wttot = summed weight of entire partition -rcb.cpp: // search tolerance = largest single weight (plus epsilon) -rcb.cpp: // targetlo = desired weight in lower half of partition -rcb.cpp: // targethi = desired weight in upper half of partition -rcb.cpp: targetlo = wttot * (procmid - proclower) / (procupper + 1 - proclower); -rcb.cpp: // dim = dimension to bisect on -rcb.cpp: // do not allow choice of z dimension for 2d system -rcb.cpp: // create active list and mark array for dots -rcb.cpp: // initialize active list to all dots -rcb.cpp: // median iteration -rcb.cpp: // zoom in on bisector until correct # of dots in each half of partition -rcb.cpp: // as each iteration of median-loop begins, require: -rcb.cpp: // all non-active dots are marked with 0/1 in dotmark -rcb.cpp: // valuemin <= every active dot <= valuemax -rcb.cpp: // wtlo, wthi = total wt of non-active dots -rcb.cpp: // when leave median-loop, require only: -rcb.cpp: // valuehalf = correct cut position -rcb.cpp: // all dots <= valuehalf are marked with 0 in dotmark -rcb.cpp: // all dots >= valuehalf are marked with 1 in dotmark -rcb.cpp: // markactive = which side of cut is active = 0/1 -rcb.cpp: // indexlo,indexhi = indices of dot closest to median -rcb.cpp: // choose bisector value -rcb.cpp: // use old value on 1st iteration if old cut dimension is the same -rcb.cpp: // on 2nd option: could push valuehalf towards geometric center -rcb.cpp: // with "1.0-factor" to force overshoot -rcb.cpp: valuehalf = valuemin + (targetlo - wtlo) / -rcb.cpp: // initialize local median data structure -rcb.cpp: // mark all active dots on one side or other of bisector -rcb.cpp: // also set all fields in median data struct -rcb.cpp: // save indices of closest dots on either side -rcb.cpp: if (dots[i].x[dim] <= valuehalf) { // in lower part -rcb.cpp: if (dots[i].x[dim] > medme.valuelo) { // my closest dot -rcb.cpp: } else if (dots[i].x[dim] == medme.valuelo) { // tied for closest -rcb.cpp: else { // in upper part -rcb.cpp: if (dots[i].x[dim] < medme.valuehi) { // my closest dot -rcb.cpp: } else if (dots[i].x[dim] == medme.valuehi) { // tied for closest -rcb.cpp: // combine median data struct across current subset of procs -rcb.cpp: // test median guess for convergence -rcb.cpp: // move additional dots that are next to cut across it -rcb.cpp: if (wtlo + med.totallo < targetlo) { // lower half TOO SMALL -rcb.cpp: if (med.counthi == 1) { // only one dot to move -rcb.cpp: if (wtlo + med.wthi < targetlo) { // move it, keep iterating -rcb.cpp: else { // only move if beneficial -rcb.cpp: break; // all done -rcb.cpp: else { // multiple dots to move -rcb.cpp: if (wtlo + med.wthi >= targetlo) { // all done -rcb.cpp: } // wtok = most I can move -rcb.cpp: if (dots[i].x[dim] == med.valuehi) { // only move if better -rcb.cpp: if (breakflag) break; // done if moved enough -rcb.cpp: if (targetlo-wtlo <= tolerance) break; // close enough -rcb.cpp: valuemin = med.valuehi; // iterate again -rcb.cpp: else if (wthi + med.totalhi < targethi) { // upper half TOO SMALL -rcb.cpp: if (med.countlo == 1) { // only one dot to move -rcb.cpp: if (wthi + med.wtlo < targethi) { // move it, keep iterating -rcb.cpp: else { // only move if beneficial -rcb.cpp: break; // all done -rcb.cpp: else { // multiple dots to move -rcb.cpp: if (wthi + med.wtlo >= targethi) { // all done -rcb.cpp: } // wtok = most I can move -rcb.cpp: if (dots[i].x[dim] == med.valuelo) { // only move if better -rcb.cpp: if (breakflag) break; // done if moved enough -rcb.cpp: if (targethi-wthi <= tolerance) break; // close enough -rcb.cpp: valuemax = med.valuelo; // iterate again -rcb.cpp: else // Goldilocks result: both partitions just right -rcb.cpp: // shrink the active list -rcb.cpp: // found median -rcb.cpp: // store cut info only if I am procmid -rcb.cpp: // use cut to shrink my RCB bounding box -rcb.cpp: // outgoing = number of dots to ship to partner -rcb.cpp: // nkeep = number of dots that have never migrated -rcb.cpp: // alert partner how many dots I'll send, read how many I'll recv -rcb.cpp: // check if need to alloc more space -rcb.cpp: // malloc comm send buffer -rcb.cpp: // fill buffer with dots that are marked for sending -rcb.cpp: // pack down the unmarked ones -rcb.cpp: // post receives for dots -rcb.cpp: // handshake before sending dots to insure recvs have been posted -rcb.cpp: // send dots to partner -rcb.cpp: // wait until all dots are received -rcb.cpp: // cut partition in half, create new communicators of 1/2 size -rcb.cpp: // clean up -rcb.cpp: // set public variables with results of rebalance -rcb.cpp:/* ---------------------------------------------------------------------- -rcb.cpp:------------------------------------------------------------------------- */ -rcb.cpp:/* ---------------------------------------------------------------------- -rcb.cpp:------------------------------------------------------------------------- */ -rcb.cpp:/* ---------------------------------------------------------------------- -rcb.cpp:------------------------------------------------------------------------- */ -rcb.cpp: // only create Irregular if not previously created -rcb.cpp: // allows Irregular to persist for multiple RCB calls by fix balance -rcb.cpp: // nsend = # of dots to request from other procs -rcb.cpp: // perform inversion via irregular comm -rcb.cpp: // nrecv = # of my dots to send to other procs -rcb.cpp: // set public variables from requests to send my dots -rcb.cpp: // clean-up -rcb.cpp:/* ---------------------------------------------------------------------- -rcb.cpp:------------------------------------------------------------------------- */ -rcb.cpp:// ----------------------------------------------------------------------- -rcb.cpp:// DEBUG methods -rcb.cpp:// ----------------------------------------------------------------------- -rcb.cpp:/* -rcb.cpp:// consistency checks on RCB results -rcb.cpp: // check that total # of dots remained the same -rcb.cpp: // check that result is load-balanced within log2(P)*max-wt -rcb.cpp: // i = smallest power-of-2 >= nprocs -rcb.cpp: // tolerance = largest-single-weight*log2(nprocs) -rcb.cpp: // check that final set of points is inside RCB box of each proc -rcb.cpp:// stats for RCB decomposition -rcb.cpp: // distribution info -rcb.cpp: wttot/nprocs,wtmax,wtmin); -rcb.cpp: // counter info -rcb.cpp: ave = ((double) sum)/nprocs; -rcb.cpp: ave = ((double) sum)/nprocs; -rcb.cpp: ave = ((double) sum)/nprocs; -rcb.cpp: ave = ((double) sum)/nprocs; -rcb.cpp: ave = ((double) sum)/nprocs; -rcb.cpp: ave = ((double) sum)/nprocs; -rcb.cpp: ave = ((double) sum)/nprocs; -rcb.cpp: // RCB boxes for each proc -rcb.cpp:*/ -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -read_data.cpp: http://lammps.sandia.gov, Sandia National Laboratories -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp:// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h -read_data.cpp:// due to OpenMPI bug which sets INT64_MAX via its mpi.h -read_data.cpp:// before lmptype.h can set flags to insure it is done correctly -read_data.cpp:#define DELTA 4 // must be 2 or larger -read_data.cpp:#define MAXBODY 32 // max # of lines in one body -read_data.cpp: // customize for new sections -read_data.cpp:#define NSECTIONS 25 // change when add to header::section_keywords -read_data.cpp:// pair style suffixes to ignore -read_data.cpp:// when matching Pair Coeffs comment to currently-defined pair style -read_data.cpp:const char *suffixes[] = {"/cuda","/gpu","/opt","/omp","/kk", -read_data.cpp: "/coul/cut","/coul/long","/coul/msm", -read_data.cpp: "/coul/dsf","/coul/debye","/coul/charmm", -read_data.cpp:/* ---------------------------------------------------------------------- */ -read_data.cpp: // customize for new sections -read_data.cpp: // pointers to atom styles that store extra info -read_data.cpp:/* ---------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- */ -read_data.cpp: // optional args -read_data.cpp: } else if (strcmp(arg[iarg],"extra/atom/types") == 0) { -read_data.cpp: } else if (strcmp(arg[iarg],"extra/bond/types") == 0) { -read_data.cpp: } else if (strcmp(arg[iarg],"extra/angle/types") == 0) { -read_data.cpp: } else if (strcmp(arg[iarg],"extra/dihedral/types") == 0) { -read_data.cpp: } else if (strcmp(arg[iarg],"extra/improper/types") == 0) { -read_data.cpp: // error checks -read_data.cpp: // first time system initialization -read_data.cpp: // compute atomID offset for addflag = MERGE -read_data.cpp: // set up pointer to hold original styles while we replace them with "zero" -read_data.cpp: // ----------------------------------------------------------------- -read_data.cpp: // perform 1-pass read if no molecular topology in file -read_data.cpp: // perform 2-pass read if molecular topology, -read_data.cpp: // first pass calculates max topology/atom -read_data.cpp: // flags for this data file -read_data.cpp: // values in this data file -read_data.cpp: // open file on proc 0 -read_data.cpp: // read header info -read_data.cpp: // problem setup using info from header -read_data.cpp: // only done once, if firstpass and first data file -read_data.cpp: // apply extra settings before grow(), even if no topology in file -read_data.cpp: // deallocate() insures new settings are used for topology arrays -read_data.cpp: // if per-atom topology is in file, another grow() is done below -read_data.cpp: else n = static_cast (LB_FACTOR * atom->natoms / comm->nprocs); -read_data.cpp: // change simulation box to be union of existing box and new box + shift -read_data.cpp: // only done if firstpass and not first data file -read_data.cpp: // NOTE: not sure what to do about tilt value in subsequent data files -read_data.cpp: //if (triclinic) { -read_data.cpp: // domain->xy = xy; domain->xz = xz; domain->yz = yz; -read_data.cpp: // } -read_data.cpp: // customize for new sections -read_data.cpp: // read rest of file in free format -read_data.cpp: // if special fix matches, it processes section -read_data.cpp: } else skip_lines(ntypes*(ntypes+1)/2); -read_data.cpp: // error if natoms > 0 yet no atoms were read -read_data.cpp: // close file -read_data.cpp: // done if this was 2nd pass -read_data.cpp: // at end of 1st pass, error check for required sections -read_data.cpp: // customize for new sections -read_data.cpp: // break out of loop if no molecular topology in file -read_data.cpp: // else make 2nd pass -read_data.cpp: // reallocate bond,angle,diehdral,improper arrays via grow() -read_data.cpp: // will use new bond,angle,dihedral,improper per-atom values from 1st pass -read_data.cpp: // will also observe extra settings even if bond/etc topology not in file -read_data.cpp: // leaves other atom arrays unchanged, since already nmax in length -read_data.cpp: // init per-atom fix/compute/variable values for created atoms -read_data.cpp: // assign atoms added by this data file to specified group -read_data.cpp: // create special bond lists for molecular systems -read_data.cpp: // for atom style template systems, count total bonds,angles,etc -read_data.cpp: atom->nbonds /= 2; -read_data.cpp: atom->nangles /= 3; -read_data.cpp: atom->ndihedrals /= 4; -read_data.cpp: atom->nimpropers /= 4; -read_data.cpp: // for atom style template systems -read_data.cpp: // insure nbondtypes,etc are still consistent with template molecules, -read_data.cpp: // in case data file re-defined them -read_data.cpp: // if adding atoms, migrate atoms to new processors -read_data.cpp: // use irregular() b/c box size could have changed dramaticaly -read_data.cpp: // resulting in procs now owning very different subboxes -read_data.cpp: // with their previously owned atoms now far outside the subbox -read_data.cpp: // shrink-wrap the box if necessary and move atoms to new procs -read_data.cpp: // if atoms are lost is b/c data file box was far from shrink-wrapped -read_data.cpp: // do not use irregular() comm, which would not lose atoms, -read_data.cpp: // b/c then user could specify data file box as far too big and empty -read_data.cpp: // do comm->init() but not comm->setup() b/c pair/neigh cutoffs not yet set -read_data.cpp: // need call to map_set() b/c comm->exchange clears atom map -read_data.cpp: // restore old styles, when reading with nocoeff flag given -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp: // customize for new sections -read_data.cpp: // skip 1st line of file -read_data.cpp: // read a line and bcast length -read_data.cpp: // if n = 0 then end-of-file so return with blank line -read_data.cpp: // trim anything from '#' onward -read_data.cpp: // if line is blank, continue -read_data.cpp: // allow special fixes first chance to match and process the line -read_data.cpp: // if fix matches, continue to next header line -read_data.cpp: // search line for header keyword and set corresponding variable -read_data.cpp: // customize for new header lines -read_data.cpp: // check for triangles before angles so "triangles" not matched as "angles" -read_data.cpp: // Atom class type settings are only set by first data file -read_data.cpp: // these settings only used by first data file -read_data.cpp: // local copy of box info -read_data.cpp: // so can treat differently for first vs subsequent data files -read_data.cpp: // error check on total system size -read_data.cpp: // check that exiting string is a valid section keyword -read_data.cpp: // error checks on header values -read_data.cpp: // must be consistent with atom style and other header values -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp: // check that all atoms were assigned correctly -read_data.cpp: // check that atom IDs are valid -read_data.cpp: // create global mapping of atoms -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp: // allocate count if firstpass -read_data.cpp: // read and process bonds -read_data.cpp: // if firstpass: tally max bond/atom and return -read_data.cpp: // if addflag = NONE, store max bond/atom with extra -read_data.cpp: // else just check actual max does not exceed existing max -read_data.cpp: if (screen) fprintf(screen," %d = max bonds/atom\n",maxall); -read_data.cpp: if (logfile) fprintf(logfile," %d = max bonds/atom\n",maxall); -read_data.cpp: // if 2nd pass: check that bonds were assigned correctly -read_data.cpp: if (screen) fprintf(screen," " BIGINT_FORMAT " bonds\n",sum/factor); -read_data.cpp: if (logfile) fprintf(logfile," " BIGINT_FORMAT " bonds\n",sum/factor); -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp: // allocate count if firstpass -read_data.cpp: // read and process angles -read_data.cpp: // if firstpass: tally max angle/atom and return -read_data.cpp: // if addflag = NONE, store max angle/atom with extra -read_data.cpp: // else just check actual max does not exceed existing max -read_data.cpp: if (screen) fprintf(screen," %d = max angles/atom\n",maxall); -read_data.cpp: if (logfile) fprintf(logfile," %d = max angles/atom\n",maxall); -read_data.cpp: // if 2nd pass: check that angles were assigned correctly -read_data.cpp: if (screen) fprintf(screen," " BIGINT_FORMAT " angles\n",sum/factor); -read_data.cpp: if (logfile) fprintf(logfile," " BIGINT_FORMAT " angles\n",sum/factor); -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp: // allocate count if firstpass -read_data.cpp: // read and process dihedrals -read_data.cpp: // if firstpass: tally max dihedral/atom and return -read_data.cpp: // if addflag = NONE, store max dihedral/atom with extra -read_data.cpp: // else just check actual max does not exceed existing max -read_data.cpp: if (screen) fprintf(screen," %d = max dihedrals/atom\n",maxall); -read_data.cpp: if (logfile) fprintf(logfile," %d = max dihedrals/atom\n",maxall); -read_data.cpp: // if 2nd pass: check that dihedrals were assigned correctly -read_data.cpp: if (screen) fprintf(screen," " BIGINT_FORMAT " dihedrals\n",sum/factor); -read_data.cpp: if (logfile) fprintf(logfile," " BIGINT_FORMAT " dihedrals\n",sum/factor); -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp: // allocate count if firstpass -read_data.cpp: // read and process impropers -read_data.cpp: // if firstpass: tally max improper/atom and return -read_data.cpp: // if addflag = NONE, store max improper/atom -read_data.cpp: // else just check it does not exceed existing max -read_data.cpp: if (screen) fprintf(screen," %d = max impropers/atom\n",maxall); -read_data.cpp: if (logfile) fprintf(logfile," %d = max impropers/atom\n",maxall); -read_data.cpp: // if 2nd pass: check that impropers were assigned correctly -read_data.cpp: if (screen) fprintf(screen," " BIGINT_FORMAT " impropers\n",sum/factor); -read_data.cpp: if (logfile) fprintf(logfile," " BIGINT_FORMAT " impropers\n",sum/factor); -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp: // nmax = max # of bodies to read in this chunk -read_data.cpp: // nchunk = actual # read -read_data.cpp: // read lines one at a time into buffer and count words -read_data.cpp: // count to ninteger and ndouble until have enough lines -read_data.cpp:/* ---------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- */ -read_data.cpp: int nsq = ntypes * (ntypes+1) / 2; -read_data.cpp:/* ---------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp: keyword is all text on line w/out leading & trailing white space -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp: // proc 0 reads upto non-blank line plus 1 following line -read_data.cpp: // eof is set to 1 if any read hits end-of-file -read_data.cpp: // if eof, set keyword empty and return -read_data.cpp: // bcast keyword line to all procs -read_data.cpp: // store optional "style" following comment char '#' after keyword -read_data.cpp: // copy non-whitespace portion of line into keyword -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp: if addstr != NULL, add addstr as extra arg for class2 angle/dihedral/improper -read_data.cpp: if noffset, add offset to first noffset args, which are atom/bond/etc types -read_data.cpp:------------------------------------------------------------------------- */ -read_data.cpp:/* ---------------------------------------------------------------------- -read_data.cpp:------------------------------------------------------------------------- */ -read_dump.cpp:/* ---------------------------------------------------------------------- -read_dump.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -read_dump.cpp: http://lammps.sandia.gov, Sandia National Laboratories -read_dump.cpp:------------------------------------------------------------------------- */ -read_dump.cpp:/* ---------------------------------------------------------------------- -read_dump.cpp:------------------------------------------------------------------------- */ -read_dump.cpp:// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h -read_dump.cpp:// due to OpenMPI bug which sets INT64_MAX via its mpi.h -read_dump.cpp:// before lmptype.h can set flags to insure it is done correctly -read_dump.cpp:// also in reader_native.cpp -read_dump.cpp:/* ---------------------------------------------------------------------- */ -read_dump.cpp:/* ---------------------------------------------------------------------- */ -read_dump.cpp:/* ---------------------------------------------------------------------- */ -read_dump.cpp: // find the snapshot and read/bcast/process header info -read_dump.cpp: // reset timestep to nstep -read_dump.cpp: // counters -read_dump.cpp: // read in the snapshot and reset system -read_dump.cpp: // print out stats -read_dump.cpp:/* ---------------------------------------------------------------------- */ -read_dump.cpp:/* ---------------------------------------------------------------------- */ -read_dump.cpp: // allocate snapshot field buffer -read_dump.cpp: // create reader class -read_dump.cpp: // match readerstyle to options in style_reader.h -read_dump.cpp: if (0) return; // dummy line to enable else-if macro expansion -read_dump.cpp: // unrecognized style -read_dump.cpp: // pass any arguments to reader -read_dump.cpp:/* ---------------------------------------------------------------------- -read_dump.cpp:------------------------------------------------------------------------- */ -read_dump.cpp: // exit file loop when dump timestep >= nrequest -read_dump.cpp: // or files exhausted -read_dump.cpp:/* ---------------------------------------------------------------------- -read_dump.cpp:------------------------------------------------------------------------- */ -read_dump.cpp: // exit file loop when dump timestep matches all criteria -read_dump.cpp: // or files exhausted -read_dump.cpp:/* ---------------------------------------------------------------------- -read_dump.cpp:------------------------------------------------------------------------- */ -read_dump.cpp: // local copy of snapshot box parameters -read_dump.cpp: // used in xfield,yfield,zfield when converting dump atom to absolute coords -read_dump.cpp: // done if not checking fields -read_dump.cpp: // error check on current vs new box and fields -read_dump.cpp: // triclinic_snap < 0 means no box info in file -read_dump.cpp: // error check on requested fields exisiting in dump file -read_dump.cpp: // all explicitly requested x,y,z must have consistent scaling & wrapping -read_dump.cpp: "Read_dump xyz fields do not have consistent scaling/wrapping"); -read_dump.cpp: // set scaled/wrapped based on xyz flags -read_dump.cpp: // scaled, triclinic coords require all 3 x,y,z fields, to perform unscaling -read_dump.cpp: // set yindex,zindex = column index of Y and Z fields in fields array -read_dump.cpp: // needed for unscaling to absolute coords in xfield(), yfield(), zfield() -read_dump.cpp:/* ---------------------------------------------------------------------- */ -read_dump.cpp: // initialize counters -read_dump.cpp: // if purgeflag set, delete all current atoms -read_dump.cpp: // to match existing atoms to dump atoms: -read_dump.cpp: // must build map if not a molecular system -read_dump.cpp: // uflag[i] = 1 for each owned atom appearing in dump -read_dump.cpp: // ucflag = similar flag for each chunk atom, used in process_atoms() -read_dump.cpp: // read, broadcast, and process atoms from snapshot in chunks -read_dump.cpp: // if addflag set, add tags to new atoms if possible -read_dump.cpp: // if trimflag set, delete atoms not replaced by snapshot atoms -read_dump.cpp: // can now delete uflag arrays -read_dump.cpp: // delete atom map if created it above -read_dump.cpp: // else reinitialize map for current atoms -read_dump.cpp: // do this before migrating atoms to new procs via Irregular -read_dump.cpp: // overwrite simulation box with dump snapshot box if requested -read_dump.cpp: // reallocate processors to box -read_dump.cpp: // move atoms back inside simulation box and to new processors -read_dump.cpp: // use remap() instead of pbc() in case atoms moved a long distance -read_dump.cpp: // adjust image flags of all atoms (old and new) based on current box -read_dump.cpp: // use irregular() in case atoms moved a long distance -read_dump.cpp: // check that atom IDs are valid -read_dump.cpp:/* ---------------------------------------------------------------------- -read_dump.cpp:------------------------------------------------------------------------- */ -read_dump.cpp: // per-field vectors, leave space for ID and TYPE -read_dump.cpp: // add id and type fields as needed -read_dump.cpp: // scan ahead to see if "add yes" keyword/value is used -read_dump.cpp: // requires extra "type" field from from dump file -read_dump.cpp: // parse fields -read_dump.cpp: // check for no fields -read_dump.cpp: // parse optional args -read_dump.cpp:/* ---------------------------------------------------------------------- -read_dump.cpp:------------------------------------------------------------------------- */ -read_dump.cpp:/* ---------------------------------------------------------------------- -read_dump.cpp: use round-robin method, b/c atom coords may not be inside simulation box -read_dump.cpp:------------------------------------------------------------------------- */ -read_dump.cpp: // check if new atom matches one I own -read_dump.cpp: // setting m = -1 forces new atom not to match -read_dump.cpp: // NOTE: atom ID in fields is stored as double, not as ubuf -read_dump.cpp: // so can only cast it to tagint, thus cannot be full 64-bit ID -read_dump.cpp: // current image flags -read_dump.cpp: // overwrite atom attributes with field info -read_dump.cpp: // start from field 1 since 0 = id, 1 will be skipped if type -read_dump.cpp: // replace image flag in case changed by ix,iy,iz fields or unwrapping -read_dump.cpp: // create any atoms in chunk that no processor owned -read_dump.cpp: // add atoms in round-robin sequence on processors -read_dump.cpp: // cannot do it geometrically b/c dump coords may not be in simulation box -read_dump.cpp: // each processor adds every Pth atom -read_dump.cpp: // create type and coord fields from dump file -read_dump.cpp: // coord = 0.0 unless corresponding dump file field was specified -read_dump.cpp: // create the atom on proc that owns it -read_dump.cpp: // reset v,image ptrs in case they are reallocated -read_dump.cpp: // set atom attributes from other dump file fields -read_dump.cpp: // replace image flag in case changed by ix,iy,iz fields -read_dump.cpp: // init per-atom fix/compute/variable values for created atoms -read_dump.cpp:/* ---------------------------------------------------------------------- -read_dump.cpp:------------------------------------------------------------------------- */ -read_dump.cpp:/* ---------------------------------------------------------------------- -read_dump.cpp:------------------------------------------------------------------------- */ -reader.cpp:/* ---------------------------------------------------------------------- -reader.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -reader.cpp: http://lammps.sandia.gov, Sandia National Laboratories -reader.cpp:------------------------------------------------------------------------- */ -reader.cpp:/* ---------------------------------------------------------------------- */ -reader.cpp:/* ---------------------------------------------------------------------- -reader.cpp:------------------------------------------------------------------------- */ -reader.cpp:/* ---------------------------------------------------------------------- -reader.cpp:------------------------------------------------------------------------- */ -reader_native.cpp:/* ---------------------------------------------------------------------- -reader_native.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -reader_native.cpp: http://lammps.sandia.gov, Sandia National Laboratories -reader_native.cpp:------------------------------------------------------------------------- */ -reader_native.cpp:#define MAXLINE 1024 // max line length in dump file -reader_native.cpp:// also in read_dump.cpp -reader_native.cpp:/* ---------------------------------------------------------------------- */ -reader_native.cpp:/* ---------------------------------------------------------------------- */ -reader_native.cpp:/* ---------------------------------------------------------------------- -reader_native.cpp:------------------------------------------------------------------------- */ -reader_native.cpp:/* ---------------------------------------------------------------------- -reader_native.cpp:------------------------------------------------------------------------- */ -reader_native.cpp: // invoke read_lines() in chunks no larger than MAXSMALLINT -reader_native.cpp:/* ---------------------------------------------------------------------- -reader_native.cpp: xyz flags = UNSET (not a requested field), SCALE/WRAP as in enum -reader_native.cpp:------------------------------------------------------------------------- */ -reader_native.cpp: // if no field info requested, just return -reader_native.cpp: // exatract column labels and match to requested fields -reader_native.cpp: // match each field with a column of per-atom data -reader_native.cpp: // if fieldlabel set, match with explicit column -reader_native.cpp: // else infer one or more column matches from fieldtype -reader_native.cpp: // xyz flag set by scaleflag + wrapflag (if fieldlabel set) or column label -reader_native.cpp: // set fieldflag = -1 if any unfound fields -reader_native.cpp: // create internal vector of word ptrs for future parsing of per-atom lines -reader_native.cpp:/* ---------------------------------------------------------------------- -reader_native.cpp:------------------------------------------------------------------------- */ -reader_native.cpp: // tokenize the line -reader_native.cpp: // convert selected fields to floats -reader_native.cpp:/* ---------------------------------------------------------------------- -reader_native.cpp:------------------------------------------------------------------------- */ -reader_native.cpp:/* ---------------------------------------------------------------------- -reader_native.cpp:------------------------------------------------------------------------- */ -reader_xyz.cpp:/* ---------------------------------------------------------------------- -reader_xyz.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -reader_xyz.cpp: http://lammps.sandia.gov, Sandia National Laboratories -reader_xyz.cpp:------------------------------------------------------------------------- */ -reader_xyz.cpp:/* ---------------------------------------------------------------------- -reader_xyz.cpp:------------------------------------------------------------------------- */ -reader_xyz.cpp:#define MAXLINE 1024 // max line length in dump file -reader_xyz.cpp:/* ---------------------------------------------------------------------- */ -reader_xyz.cpp:/* ---------------------------------------------------------------------- */ -reader_xyz.cpp:/* ---------------------------------------------------------------------- -reader_xyz.cpp:------------------------------------------------------------------------- */ -reader_xyz.cpp: // first line has to have the number of atoms -reader_xyz.cpp: // truncate the string to the first whitespace, -reader_xyz.cpp: // so force->bnumeric() does not hiccup -reader_xyz.cpp: // skip over comment/title line -reader_xyz.cpp: // fake time step numbers -reader_xyz.cpp: // count this frame -reader_xyz.cpp:/* ---------------------------------------------------------------------- -reader_xyz.cpp:------------------------------------------------------------------------- */ -reader_xyz.cpp: // invoke read_lines() in chunks no larger than MAXSMALLINT -reader_xyz.cpp:/* ---------------------------------------------------------------------- -reader_xyz.cpp:------------------------------------------------------------------------- */ -reader_xyz.cpp: // signal that we have no box info at all -reader_xyz.cpp: // if no field info requested, just return -reader_xyz.cpp: // for xyz we know nothing about the style of coordinates, -reader_xyz.cpp: // so caller has to set the proper flags -reader_xyz.cpp: // copy fieldtype list for supported fields -reader_xyz.cpp:/* ---------------------------------------------------------------------- -reader_xyz.cpp:------------------------------------------------------------------------- */ -reader_xyz.cpp: // XXX: we could insert an element2type translation here -reader_xyz.cpp: // XXX: for now we flag unrecognized types as type 0, -reader_xyz.cpp: // XXX: which should trigger an error, if LAMMPS uses it. -reader_xyz.cpp:/* ---------------------------------------------------------------------- -reader_xyz.cpp:------------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -read_restart.cpp: http://lammps.sandia.gov, Sandia National Laboratories -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp:// same as write_restart.cpp -read_restart.cpp:/* ---------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- */ -read_restart.cpp: // check for remap option -read_restart.cpp: // if filename contains "*", search dir for latest restart file -read_restart.cpp: // check for multiproc files and an MPI-IO filename -read_restart.cpp: // open single restart file or base file for multiproc case -read_restart.cpp: // read magic string, endian flag, numeric version -read_restart.cpp: // read header info which creates simulation box -read_restart.cpp: // problem setup using info from header -read_restart.cpp: else n = static_cast (LB_FACTOR * atom->natoms / nprocs); -read_restart.cpp: // read groups, ntype-length arrays, force field, fix info from file -read_restart.cpp: // nextra = max # of extra quantities stored with each atom -read_restart.cpp: // read file layout info -read_restart.cpp: // close header file if in multiproc mode -read_restart.cpp: // read per-proc info -read_restart.cpp: // MPI-IO input from single file -read_restart.cpp: // input of single native file -read_restart.cpp: // nprocs_file = # of chunks in file -read_restart.cpp: // proc 0 reads a chunk and bcasts it to other procs -read_restart.cpp: // each proc unpacks the atoms, saving ones in it's sub-domain -read_restart.cpp: // if remapflag set, remap the atom to box before checking sub-domain -read_restart.cpp: // check for atom in sub-domain differs for orthogonal vs triclinic box -read_restart.cpp: // input of multiple native files with procs <= files -read_restart.cpp: // # of files = multiproc_file -read_restart.cpp: // each proc reads a subset of files, striding by nprocs -read_restart.cpp: // each proc keeps all atoms in all perproc chunks in its files -read_restart.cpp: // input of multiple native files with procs > files -read_restart.cpp: // # of files = multiproc_file -read_restart.cpp: // cluster procs based on # of files -read_restart.cpp: // 1st proc in each cluster reads per-proc chunks from file -read_restart.cpp: // sends chunks round-robin to other procs in its cluster -read_restart.cpp: // each proc keeps all atoms in its perproc chunks in file -read_restart.cpp: // nclusterprocs = # of procs in my cluster that read from one file -read_restart.cpp: // filewriter = 1 if this proc reads file, else 0 -read_restart.cpp: // fileproc = ID of proc in my cluster who reads from file -read_restart.cpp: // clustercomm = MPI communicator within my cluster of procs -read_restart.cpp: int icluster = static_cast ((bigint) me * nfile/nprocs); -read_restart.cpp: int fileproc = static_cast ((bigint) icluster * nprocs/nfile); -read_restart.cpp: int fcluster = static_cast ((bigint) fileproc * nfile/nprocs); -read_restart.cpp: static_cast ((bigint) (icluster+1) * nprocs/nfile); -read_restart.cpp: fcluster = static_cast ((bigint) fileprocnext * nfile/nprocs); -read_restart.cpp: // clean-up memory -read_restart.cpp: // for multiproc or MPI-IO files: -read_restart.cpp: // perform irregular comm to migrate atoms to correct procs -read_restart.cpp: // if remapflag set, remap all atoms I read back to box before migrating -read_restart.cpp: // create a temporary fix to hold and migrate extra atom info -read_restart.cpp: // necessary b/c irregular will migrate atoms -read_restart.cpp: // move atoms to new processors via irregular() -read_restart.cpp: // turn sorting on in migrate_atoms() to avoid non-reproducible restarts -read_restart.cpp: // in case read by different proc than wrote restart file -read_restart.cpp: // first do map_init() since irregular->migrate_atoms() will do map_clear() -read_restart.cpp: // put extra atom info held by fix back into atom->extra -read_restart.cpp: // destroy temporary fix -read_restart.cpp: // check that all atoms were assigned to procs -read_restart.cpp: // check that atom IDs are valid -read_restart.cpp: // create global mapping of atoms -read_restart.cpp: // create special bond lists for molecular systems -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp: // separate infile into dir + filename -read_restart.cpp: if (strchr(infile,'/')) { -read_restart.cpp: ptr = strrchr(infile,'/'); -read_restart.cpp: *ptr = '/'; -read_restart.cpp: strcpy(dirname,"./"); -read_restart.cpp: // if filename contains "%" replace "%" with "base" -read_restart.cpp: // scan all files in directory, searching for files that match pattern -read_restart.cpp: // maxnum = largest int that matches "*" -read_restart.cpp: // create outfile with maxint substituted for "*" -read_restart.cpp: // use original infile, not pattern, since need to retain "%" in filename -read_restart.cpp: // clean up -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp: // read flags and fields until flag = -1 -read_restart.cpp: // check restart file version, warn if different -read_restart.cpp: // check lmptype.h sizes, error if different -read_restart.cpp: // reset unit_style only if different -read_restart.cpp: // so that timestep,neighbor-skin are not changed -read_restart.cpp: // set dimension from restart file -read_restart.cpp: // read nprocs from restart file, warn if different -read_restart.cpp: // don't set procgrid, warn if different -read_restart.cpp: // don't set newton_pair, leave input script value unchanged -read_restart.cpp: // set newton_bond from restart file -read_restart.cpp: // warn if different and input script settings are not default -read_restart.cpp: // set boundary settings from restart file -read_restart.cpp: // warn if different and input script settings are not default -read_restart.cpp: // create new AtomVec class using any stored args -read_restart.cpp:/* ---------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- */ -read_restart.cpp: // on rank 0 read in the chunk sizes that were written out -read_restart.cpp: // then consolidate them and compute offsets relative to the -read_restart.cpp: // end of the header info to fit the current partition size -read_restart.cpp: // if the number of ranks that did the writing is different -read_restart.cpp: int init_chunk_number = nprocs_file/nprocs; -read_restart.cpp: // scatter chunk sizes and offsets to all procs -read_restart.cpp: // if MPI-IO file, broadcast the end of the header offste -read_restart.cpp: // this allows all ranks to compute offset to their data -read_restart.cpp:// ---------------------------------------------------------------------- -read_restart.cpp:// ---------------------------------------------------------------------- -read_restart.cpp:// low-level fread methods -read_restart.cpp:// ---------------------------------------------------------------------- -read_restart.cpp:// ---------------------------------------------------------------------- -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -read_restart.cpp:/* ---------------------------------------------------------------------- -read_restart.cpp:------------------------------------------------------------------------- */ -region_block.cpp:/* ---------------------------------------------------------------------- -region_block.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -region_block.cpp: http://lammps.sandia.gov, Sandia National Laboratories -region_block.cpp:------------------------------------------------------------------------- */ -region_block.cpp:/* ---------------------------------------------------------------------- */ -region_block.cpp: // error check -region_block.cpp: // extent of block -region_block.cpp: // particle could be close to all 6 planes -region_block.cpp: // particle can only touch 3 planes -region_block.cpp: // open face data structs -region_block.cpp: // face[0] -region_block.cpp: // face[1] -region_block.cpp: // face[2] -region_block.cpp: // face[3] -region_block.cpp: // face[4] -region_block.cpp: // face[5] -region_block.cpp:/* ---------------------------------------------------------------------- */ -region_block.cpp:/* ---------------------------------------------------------------------- -region_block.cpp:------------------------------------------------------------------------- */ -region_block.cpp:/* ---------------------------------------------------------------------- -region_block.cpp: no contact if outside (possible if called from union/intersect) -region_block.cpp:------------------------------------------------------------------------- */ -region_block.cpp: // x is exterior to block -region_block.cpp: // x is interior to block or on its surface -region_block.cpp:/* ---------------------------------------------------------------------- -region_block.cpp: no contact if inside (possible if called from union/intersect) -region_block.cpp:------------------------------------------------------------------------- */ -region_block.cpp: // x is far enough from block that there is no contact -region_block.cpp: // x is interior to block -region_block.cpp: // x is exterior to block or on its surface -region_block.cpp: // xp,yp,zp = point on surface of block that x is closest to -region_block.cpp: // could be edge or corner pt of block -region_block.cpp: // do not add contact point if r >= cutoff -region_block.cpp:/*------------------------------------------------------------------------ -region_block.cpp:--------------------------------------------------------------------------*/ -region_block.cpp: // check if point projects inside of face -region_block.cpp: // check each edge -region_block.cpp:/*------------------------------------------------------------------------ -region_block.cpp:--------------------------------------------------------------------------*/ -region_cone.cpp:/* ---------------------------------------------------------------------- -region_cone.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -region_cone.cpp: http://lammps.sandia.gov, Sandia National Laboratories -region_cone.cpp:------------------------------------------------------------------------- */ -region_cone.cpp:/* ---------------------------------------------------------------------- -region_cone.cpp:------------------------------------------------------------------------- */ -region_cone.cpp:/* ---------------------------------------------------------------------- */ -region_cone.cpp: // check open face settings -region_cone.cpp: // error check -region_cone.cpp: // extent of cone -region_cone.cpp: // particle could be close to cone surface and 2 ends -region_cone.cpp: // particle can only touch surface and 1 end -region_cone.cpp:/* ---------------------------------------------------------------------- */ -region_cone.cpp:/* ---------------------------------------------------------------------- -region_cone.cpp:------------------------------------------------------------------------- */ -region_cone.cpp: currentradius = radiuslo + (x-lo)*(radiushi-radiuslo)/(hi-lo); -region_cone.cpp: currentradius = radiuslo + (y-lo)*(radiushi-radiuslo)/(hi-lo); -region_cone.cpp: currentradius = radiuslo + (z-lo)*(radiushi-radiuslo)/(hi-lo); -region_cone.cpp:/* ---------------------------------------------------------------------- -region_cone.cpp: no contact if outside (possible if called from union/intersect) -region_cone.cpp:------------------------------------------------------------------------- */ -region_cone.cpp: currentradius = radiuslo + (x[0]-lo)*(radiushi-radiuslo)/(hi-lo); -region_cone.cpp: // x is exterior to cone -region_cone.cpp: // x is interior to cone or on its surface -region_cone.cpp: // surflo = pt on outer circle of bottom end plane, same dir as x vs axis -region_cone.cpp: // surfhi = pt on outer circle of top end plane, same dir as x vs axis -region_cone.cpp: surflo[1] = c1 + del1*radiuslo/r; -region_cone.cpp: surflo[2] = c2 + del2*radiuslo/r; -region_cone.cpp: surfhi[1] = c1 + del1*radiushi/r; -region_cone.cpp: surfhi[2] = c2 + del2*radiushi/r; -region_cone.cpp: (radiushi-radiuslo)/(hi-lo)); -region_cone.cpp: (radiushi-radiuslo)/(hi-lo); -region_cone.cpp: // y is exterior to cone -region_cone.cpp: // y is interior to cone or on its surface -region_cone.cpp: // surflo = pt on outer circle of bottom end plane, same dir as y vs axis -region_cone.cpp: // surfhi = pt on outer circle of top end plane, same dir as y vs axis -region_cone.cpp: surflo[0] = c1 + del1*radiuslo/r; -region_cone.cpp: surflo[2] = c2 + del2*radiuslo/r; -region_cone.cpp: surfhi[0] = c1 + del1*radiushi/r; -region_cone.cpp: surfhi[2] = c2 + del2*radiushi/r; -region_cone.cpp: (radiushi-radiuslo)/(hi-lo)); -region_cone.cpp: currentradius = radiuslo + (x[2]-lo)*(radiushi-radiuslo)/(hi-lo); -region_cone.cpp: // z is exterior to cone -region_cone.cpp: // z is interior to cone or on its surface -region_cone.cpp: // surflo = pt on outer circle of bottom end plane, same dir as z vs axis -region_cone.cpp: // surfhi = pt on outer circle of top end plane, same dir as z vs axis -region_cone.cpp: surflo[0] = c1 + del1*radiuslo/r; -region_cone.cpp: surflo[1] = c2 + del2*radiuslo/r; -region_cone.cpp: surfhi[0] = c1 + del1*radiushi/r; -region_cone.cpp: surfhi[1] = c2 + del2*radiushi/r; -region_cone.cpp: (radiushi-radiuslo)/(hi-lo)); -region_cone.cpp:/* ---------------------------------------------------------------------- -region_cone.cpp: no contact if inside (possible if called from union/intersect) -region_cone.cpp:------------------------------------------------------------------------- */ -region_cone.cpp: currentradius = radiuslo + (x[0]-lo)*(radiushi-radiuslo)/(hi-lo); -region_cone.cpp: // radius of curvature, only used for granular walls -region_cone.cpp: // x is far enough from cone that there is no contact -region_cone.cpp: // x is interior to cone -region_cone.cpp: // x is exterior to cone or on its surface -region_cone.cpp: // corner1234 = 4 corner pts of half trapezoid = cone surf in plane of x -region_cone.cpp: // project x to 3 line segments in half trapezoid (4th is axis of cone) -region_cone.cpp: // nearest = point on surface of cone that x is closest to -region_cone.cpp: // could be edge of cone -region_cone.cpp: // do not add contact point if r >= cutoff -region_cone.cpp: corner1[1] = c1 + del1*radiuslo/r; -region_cone.cpp: corner1[2] = c2 + del2*radiuslo/r; -region_cone.cpp: corner2[1] = c1 + del1*radiushi/r; -region_cone.cpp: corner2[2] = c2 + del2*radiushi/r; -region_cone.cpp: crad = -2.0*(radiuslo + (nearest[0]-lo)*(radiushi-radiuslo)/(hi-lo)); -region_cone.cpp: currentradius = radiuslo + (x[1]-lo)*(radiushi-radiuslo)/(hi-lo); -region_cone.cpp: // radius of curvature, only used for granular walls -region_cone.cpp: // y is far enough from cone that there is no contact -region_cone.cpp: // y is interior to cone -region_cone.cpp: // y is exterior to cone or on its surface -region_cone.cpp: // corner1234 = 4 corner pts of half trapezoid = cone surf in plane of y -region_cone.cpp: // project x to 3 line segments in half trapezoid (4th is axis of cone) -region_cone.cpp: // nearest = point on surface of cone that y is closest to -region_cone.cpp: // could be edge of cone -region_cone.cpp: // do not add contact point if r >= cutoff -region_cone.cpp: corner1[0] = c1 + del1*radiuslo/r; -region_cone.cpp: corner1[2] = c2 + del2*radiuslo/r; -region_cone.cpp: corner2[0] = c1 + del1*radiushi/r; -region_cone.cpp: corner2[2] = c2 + del2*radiushi/r; -region_cone.cpp: crad = -2.0*(radiuslo + (nearest[1]-lo)*(radiushi-radiuslo)/(hi-lo)); -region_cone.cpp: currentradius = radiuslo + (x[2]-lo)*(radiushi-radiuslo)/(hi-lo); -region_cone.cpp: // radius of curvature, only used for granular walls -region_cone.cpp: // z is far enough from cone that there is no contact -region_cone.cpp: // z is interior to cone -region_cone.cpp: // z is exterior to cone or on its surface -region_cone.cpp: // corner1234 = 4 corner pts of half trapezoid = cone surf in plane of z -region_cone.cpp: // project x to 3 line segments in half trapezoid (4th is axis of cone) -region_cone.cpp: // nearest = point on surface of cone that z is closest to -region_cone.cpp: // could be edge of cone -region_cone.cpp: // do not add contact point if r >= cutoff -region_cone.cpp: corner1[0] = c1 + del1*radiuslo/r; -region_cone.cpp: corner1[1] = c2 + del2*radiuslo/r; -region_cone.cpp: corner2[0] = c1 + del1*radiushi/r; -region_cone.cpp: corner2[1] = c2 + del2*radiushi/r; -region_cone.cpp: crad = -2.0*(radiuslo + (nearest[2]-lo)*(radiushi-radiuslo)/(hi-lo)); -region_cone.cpp:/* ---------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -region.cpp: http://lammps.sandia.gov, Sandia National Laboratories -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp: return 1 if region is dynamic (moves/rotates) or has variable shape -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp: also insures variables are invoked by all procs even those w/out atoms -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp:------------------------------------------------------------------------- */ -region.cpp: // one of surface_int/ext() will return 0 -region.cpp: // so no need to worry about offset of contact indices -region.cpp:/* ---------------------------------------------------------------------- -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp: pre-compute dx,dy,dz and theta for a moving/rotating region -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp: sign of angle determines whether rotating forward/backward in time -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp:------------------------------------------------------------------------- */ -region.cpp: // option defaults -region.cpp: // additional checks on valid face index are done by region classes -region.cpp: // error check -region.cpp: // setup scaling -region.cpp: // runit = unit vector along rotation axis -region.cpp: runit[0] = axis[0]/len; -region.cpp: runit[1] = axis[1]/len; -region.cpp: runit[2] = axis[2]/len; -region.cpp:/* ---------------------------------------------------------------------- -region.cpp:------------------------------------------------------------------------- */ -region.cpp: double t = MathExtra::dot3(ca,ba) / MathExtra::dot3(ba,ba); -region.cpp:/* ---------------------------------------------------------------------- -region.cpp: necessary b/c motion variables are for displacement & theta -region.cpp: called by fix wall/gran/region every timestep -region.cpp:------------------------------------------------------------------------- */ -region.cpp: v[0] = (dx - prev[0])/update->dt; -region.cpp: v[1] = (dy - prev[1])/update->dt; -region.cpp: v[2] = (dz - prev[2])/update->dt; -region.cpp: double angvel = (theta-prev[3]) / update->dt; -region.cpp:/* ---------------------------------------------------------------------- -region.cpp: since contacts only store delx/y/z, need to pass particle coords -region.cpp: called by fix/wall/gran/region every contact every timestep -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp: used by restart of fix/wall/gran/region -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp: region writes its current style, id, number of sub-regions, position/angle -region.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp: if they match current region, also read previous position/angle -region.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme -region.cpp:------------------------------------------------------------------------- */ -region.cpp:/* ---------------------------------------------------------------------- -region.cpp:------------------------------------------------------------------------- */ -region_cylinder.cpp:/* ---------------------------------------------------------------------- -region_cylinder.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -region_cylinder.cpp: http://lammps.sandia.gov, Sandia National Laboratories -region_cylinder.cpp:------------------------------------------------------------------------- */ -region_cylinder.cpp:/* ---------------------------------------------------------------------- */ -region_cylinder.cpp: // check open face settings -region_cylinder.cpp: // error check -region_cylinder.cpp: // extent of cylinder -region_cylinder.cpp: // for variable radius, uses initial radius -region_cylinder.cpp: // particle could be close to cylinder surface and 2 ends -region_cylinder.cpp: // particle can only touch surface and 1 end -region_cylinder.cpp:/* ---------------------------------------------------------------------- */ -region_cylinder.cpp:/* ---------------------------------------------------------------------- */ -region_cylinder.cpp:/* ---------------------------------------------------------------------- -region_cylinder.cpp:------------------------------------------------------------------------- */ -region_cylinder.cpp:/* ---------------------------------------------------------------------- -region_cylinder.cpp: no contact if outside (possible if called from union/intersect) -region_cylinder.cpp:------------------------------------------------------------------------- */ -region_cylinder.cpp: // x is exterior to cylinder -region_cylinder.cpp: // x is interior to cylinder or on its surface -region_cylinder.cpp: contact[n].dely = del1*(1.0-radius/r); -region_cylinder.cpp: contact[n].delz = del2*(1.0-radius/r); -region_cylinder.cpp: // y is exterior to cylinder -region_cylinder.cpp: // y is interior to cylinder or on its surface -region_cylinder.cpp: contact[n].delx = del1*(1.0-radius/r); -region_cylinder.cpp: contact[n].delz = del2*(1.0-radius/r); -region_cylinder.cpp: // z is exterior to cylinder -region_cylinder.cpp: // z is interior to cylinder or on its surface -region_cylinder.cpp: contact[n].delx = del1*(1.0-radius/r); -region_cylinder.cpp: contact[n].dely = del2*(1.0-radius/r); -region_cylinder.cpp:/* ---------------------------------------------------------------------- -region_cylinder.cpp: no contact if inside (possible if called from union/intersect) -region_cylinder.cpp:------------------------------------------------------------------------- */ -region_cylinder.cpp: // radius of curvature for granular -region_cylinder.cpp: // 0 for flat surfaces (infinite case), 2*radius for curved portion -region_cylinder.cpp: // x is far enough from cylinder that there is no contact -region_cylinder.cpp: // x is interior to cylinder -region_cylinder.cpp: // x is exterior to cylinder or on its surface -region_cylinder.cpp: // xp,yp,zp = point on surface of cylinder that x is closest to -region_cylinder.cpp: // could be edge of cylinder -region_cylinder.cpp: // do not add contact point if r >= cutoff -region_cylinder.cpp: yp = c1 + del1*radius/r; -region_cylinder.cpp: zp = c2 + del2*radius/r; -region_cylinder.cpp: // closest point on curved surface -region_cylinder.cpp: yp = c1 + del1*radius/r; -region_cylinder.cpp: zp = c2 + del2*radius/r; -region_cylinder.cpp: // closest point on bottom cap -region_cylinder.cpp: // closest point on top cap -region_cylinder.cpp: // y is far enough from cylinder that there is no contact -region_cylinder.cpp: // y is interior to cylinder -region_cylinder.cpp: // y is exterior to cylinder or on its surface -region_cylinder.cpp: // xp,yp,zp = point on surface of cylinder that x is closest to -region_cylinder.cpp: // could be edge of cylinder -region_cylinder.cpp: // do not add contact point if r >= cutoff -region_cylinder.cpp: xp = c1 + del1*radius/r; -region_cylinder.cpp: zp = c2 + del2*radius/r; -region_cylinder.cpp: // closest point on curved surface -region_cylinder.cpp: xp = c1 + del1*radius/r; -region_cylinder.cpp: zp = c2 + del2*radius/r; -region_cylinder.cpp: // closest point on bottom cap -region_cylinder.cpp: // closest point on top cap -region_cylinder.cpp: // z is far enough from cylinder that there is no contact -region_cylinder.cpp: // z is interior to cylinder -region_cylinder.cpp: // z is exterior to cylinder or on its surface -region_cylinder.cpp: // xp,yp,zp = point on surface of cylinder that x is closest to -region_cylinder.cpp: // could be edge of cylinder -region_cylinder.cpp: // do not add contact point if r >= cutoff -region_cylinder.cpp: xp = c1 + del1*radius/r; -region_cylinder.cpp: yp = c2 + del2*radius/r; -region_cylinder.cpp: // closest point on curved surface -region_cylinder.cpp: xp = c1 + del1*radius/r; -region_cylinder.cpp: yp = c2 + del2*radius/r; -region_cylinder.cpp: // closest point on bottom cap -region_cylinder.cpp: // closest point on top cap -region_cylinder.cpp:/* ---------------------------------------------------------------------- -region_cylinder.cpp:------------------------------------------------------------------------- */ -region_cylinder.cpp:/* ---------------------------------------------------------------------- -region_cylinder.cpp:------------------------------------------------------------------------- */ -region_cylinder.cpp:/* ---------------------------------------------------------------------- -region_cylinder.cpp: called once per timestep by fix/wall/gran/region. -region_cylinder.cpp:------------------------------------------------------------------------- */ -region_cylinder.cpp:/* ---------------------------------------------------------------------- -region_cylinder.cpp:------------------------------------------------------------------------- */ -region_cylinder.cpp: double delx, dely, delz; // Displacement of contact point in x,y,z -region_cylinder.cpp: dely = (xc[1] - xcenter[1])*(1 - rprev/radius); -region_cylinder.cpp: delz = (xc[2] - xcenter[2])*(1 - rprev/radius); -region_cylinder.cpp: delx = (xc[0] - xcenter[0])*(1 - rprev/radius); -region_cylinder.cpp: delz = (xc[2] - xcenter[2])*(1 - rprev/radius); -region_cylinder.cpp: delx = (xc[0] - xcenter[0])*(1 - rprev/radius); -region_cylinder.cpp: dely = (xc[1] - xcenter[1])*(1 - rprev/radius); -region_cylinder.cpp: vwall[0] += delx/update->dt; -region_cylinder.cpp: vwall[1] += dely/update->dt; -region_cylinder.cpp: vwall[2] += delz/update->dt; -region_cylinder.cpp: //printf ("R is %g, prev %g, velocity of wall at %g %g %g is %g %g %g\n",radius,rprev,xc[0],xc[1],xc[2],vwall[0],vwall[1],vwall[2]); -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -region_intersect.cpp: http://lammps.sandia.gov, Sandia National Laboratories -region_intersect.cpp:------------------------------------------------------------------------- */ -region_intersect.cpp:/* ---------------------------------------------------------------------- */ -region_intersect.cpp: // build list of regions to intersect -region_intersect.cpp: // store sub-region IDs in idsub -region_intersect.cpp: // this region is variable shape or dynamic if any of sub-regions are -region_intersect.cpp: // extent of intersection of regions -region_intersect.cpp: // has bounding box if interior and any sub-region has bounding box -region_intersect.cpp: // possible contacts = sum of possible contacts in all sub-regions -region_intersect.cpp: // for near contacts and touching contacts -region_intersect.cpp:/* ---------------------------------------------------------------------- */ -region_intersect.cpp:/* ---------------------------------------------------------------------- */ -region_intersect.cpp: // re-build list of sub-regions in case other regions were deleted -region_intersect.cpp: // error if a sub-region was deleted -region_intersect.cpp: // init the sub-regions -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp:------------------------------------------------------------------------- */ -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp:------------------------------------------------------------------------- */ -region_intersect.cpp: // increment by cmax instead of tmax to insure -region_intersect.cpp: // possible wall IDs for sub-regions are non overlapping -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp: (1) flip interior/exterior flag of each sub-region -region_intersect.cpp: (4) flip interior/exterior flags back to original settings -region_intersect.cpp:------------------------------------------------------------------------- */ -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp:------------------------------------------------------------------------- */ -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp: move/rotate all sub-regions -region_intersect.cpp:------------------------------------------------------------------------- */ -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp: get translational/angular velocities of all subregions -region_intersect.cpp:------------------------------------------------------------------------- */ -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp: used by restart of fix/wall/gran/region -region_intersect.cpp:------------------------------------------------------------------------- */ -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp: region writes its current position/angle -region_intersect.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme -region_intersect.cpp:------------------------------------------------------------------------- */ -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp: region reads its previous position/angle -region_intersect.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme -region_intersect.cpp:------------------------------------------------------------------------- */ -region_intersect.cpp:/* ---------------------------------------------------------------------- -region_intersect.cpp:------------------------------------------------------------------------- */ -region_plane.cpp:/* ---------------------------------------------------------------------- -region_plane.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -region_plane.cpp: http://lammps.sandia.gov, Sandia National Laboratories -region_plane.cpp:------------------------------------------------------------------------- */ -region_plane.cpp:/* ---------------------------------------------------------------------- */ -region_plane.cpp: // enforce unit normal -region_plane.cpp: normal[0] /= sqrt(rsq); -region_plane.cpp: normal[1] /= sqrt(rsq); -region_plane.cpp: normal[2] /= sqrt(rsq); -region_plane.cpp: // plane has no bounding box -region_plane.cpp:/* ---------------------------------------------------------------------- */ -region_plane.cpp:/* ---------------------------------------------------------------------- -region_plane.cpp:------------------------------------------------------------------------- */ -region_plane.cpp:/* ---------------------------------------------------------------------- -region_plane.cpp: no contact if on other side (possible if called from union/intersect) -region_plane.cpp:------------------------------------------------------------------------- */ -region_plane.cpp:/* ---------------------------------------------------------------------- -region_plane.cpp: no contact if on other side (possible if called from union/intersect) -region_plane.cpp:------------------------------------------------------------------------- */ -region_prism.cpp:/* ---------------------------------------------------------------------- -region_prism.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -region_prism.cpp: http://lammps.sandia.gov, Sandia National Laboratories -region_prism.cpp:------------------------------------------------------------------------- */ -region_prism.cpp:/* ---------------------------------------------------------------------- -region_prism.cpp:------------------------------------------------------------------------- */ -region_prism.cpp:/* ---------------------------------------------------------------------- */ -region_prism.cpp: // error check -region_prism.cpp: // prism cannot be 0 thickness in any dim, else inverse blows up -region_prism.cpp: // non-zero tilt values cannot be used if either dim is INF on both ends -region_prism.cpp: // extent of prism -region_prism.cpp: // particle could be close to all 6 planes -region_prism.cpp: // particle can only touch 3 planes -region_prism.cpp: // h = transformation matrix from tilt coords (0-1) to box coords (xyz) -region_prism.cpp: // columns of h are edge vectors of tilted box -region_prism.cpp: // hinv = transformation matrix from box coords to tilt coords -region_prism.cpp: // both h and hinv are upper triangular -region_prism.cpp: // since 1st edge of prism is along x-axis -region_prism.cpp: // and bottom face of prism is in xy plane -region_prism.cpp: hinv[0][0] = 1.0/h[0][0]; -region_prism.cpp: hinv[0][1] = -h[0][1] / (h[0][0]*h[1][1]); -region_prism.cpp: hinv[0][2] = (h[0][1]*h[1][2] - h[0][2]*h[1][1]) / (h[0][0]*h[1][1]*h[2][2]); -region_prism.cpp: hinv[1][1] = 1.0/h[1][1]; -region_prism.cpp: hinv[1][2] = -h[1][2] / (h[1][1]*h[2][2]); -region_prism.cpp: hinv[2][2] = 1.0/h[2][2]; -region_prism.cpp: // corners = 8 corner points of prism -region_prism.cpp: // order = x varies fastest, then y, finally z -region_prism.cpp: // clo/chi = lo and hi corner pts of prism -region_prism.cpp: // face = 6 inward-facing unit normals to prism faces -region_prism.cpp: // order = xy plane, xz plane, yz plane -region_prism.cpp: // remap open face indices to be consistent -region_prism.cpp: // tri = 3 vertices (0-7) in each of 12 triangles on 6 faces -region_prism.cpp: // verts in each tri are ordered so that right-hand rule gives inward norm -region_prism.cpp: // order = xy plane, xz plane, yz plane -region_prism.cpp:/* ---------------------------------------------------------------------- */ -region_prism.cpp:/* ---------------------------------------------------------------------- -region_prism.cpp: abc = Hinv * (xyz - xyz/lo) -region_prism.cpp: xyz/lo = lower-left corner of prism -region_prism.cpp:------------------------------------------------------------------------- */ -region_prism.cpp:/* ---------------------------------------------------------------------- -region_prism.cpp: no contact if outside (possible if called from union/intersect) -region_prism.cpp:------------------------------------------------------------------------- */ -region_prism.cpp: // x is exterior to prism -region_prism.cpp: // x is interior to prism or on its surface -region_prism.cpp:/* ---------------------------------------------------------------------- -region_prism.cpp: no contact if inside (possible if called from union/intersect) -region_prism.cpp:------------------------------------------------------------------------- */ -region_prism.cpp: // x is far enough from prism that there is no contact -region_prism.cpp: // x is interior to prism -region_prism.cpp: // x is exterior to prism or on its surface -region_prism.cpp: // xp,yp,zp = point on surface of prism that x is closest to -region_prism.cpp: // could be edge or corner pt of prism -region_prism.cpp: // do not add contact point if r >= cutoff -region_prism.cpp:/* ---------------------------------------------------------------------- -region_prism.cpp:------------------------------------------------------------------------- */ -region_prism.cpp: // generate successive xnear points, one nearest to x is (xp,yp,zp) -region_prism.cpp: // loop over 6 faces and 2 triangles in each face -region_prism.cpp: // xproj = x projected to plane of triangle -region_prism.cpp: // if xproj is inside or on triangle boundary, that is xnear -region_prism.cpp: // else: loop over 3 edges of triangle -region_prism.cpp: // compute distance to edge line -region_prism.cpp: // xnear = nearest point on line to xproj, bounded by segment end pts -region_prism.cpp: iface = itri/2; -region_prism.cpp:/* ---------------------------------------------------------------------- -region_prism.cpp:------------------------------------------------------------------------- */ -region_prism.cpp:/* ---------------------------------------------------------------------- */ -region_sphere.cpp:/* ---------------------------------------------------------------------- -region_sphere.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -region_sphere.cpp: http://lammps.sandia.gov, Sandia National Laboratories -region_sphere.cpp:------------------------------------------------------------------------- */ -region_sphere.cpp:/* ---------------------------------------------------------------------- */ -region_sphere.cpp: // error check -region_sphere.cpp: // extent of sphere -region_sphere.cpp: // for variable radius, uses initial radius -region_sphere.cpp:/* ---------------------------------------------------------------------- */ -region_sphere.cpp:/* ---------------------------------------------------------------------- */ -region_sphere.cpp:/* ---------------------------------------------------------------------- -region_sphere.cpp:------------------------------------------------------------------------- */ -region_sphere.cpp:/* ---------------------------------------------------------------------- -region_sphere.cpp: no contact if outside (possible if called from union/intersect) -region_sphere.cpp:------------------------------------------------------------------------- */ -region_sphere.cpp: contact[0].delx = delx*(1.0-radius/r); -region_sphere.cpp: contact[0].dely = dely*(1.0-radius/r); -region_sphere.cpp: contact[0].delz = delz*(1.0-radius/r); -region_sphere.cpp:/* ---------------------------------------------------------------------- -region_sphere.cpp: no contact if inside (possible if called from union/intersect) -region_sphere.cpp:------------------------------------------------------------------------- */ -region_sphere.cpp: contact[0].delx = delx*(1.0-radius/r); -region_sphere.cpp: contact[0].dely = dely*(1.0-radius/r); -region_sphere.cpp: contact[0].delz = delz*(1.0-radius/r); -region_sphere.cpp:/* ---------------------------------------------------------------------- -region_sphere.cpp:------------------------------------------------------------------------- */ -region_sphere.cpp:/* ---------------------------------------------------------------------- -region_sphere.cpp:------------------------------------------------------------------------- */ -region_sphere.cpp:/* ---------------------------------------------------------------------- -region_sphere.cpp: called once per timestep by fix/wall/gran/region. -region_sphere.cpp:------------------------------------------------------------------------- */ -region_sphere.cpp:/* ---------------------------------------------------------------------- -region_sphere.cpp:------------------------------------------------------------------------- */ -region_sphere.cpp: double delx, dely, delz; // Displacement of contact point in x,y,z -region_sphere.cpp: delx = (xc[0] - xcenter[0])*(1 - rprev/radius); -region_sphere.cpp: dely = (xc[1] - xcenter[1])*(1 - rprev/radius); -region_sphere.cpp: delz = (xc[2] - xcenter[2])*(1 - rprev/radius); -region_sphere.cpp: vwall[0] += delx/update->dt; -region_sphere.cpp: vwall[1] += dely/update->dt; -region_sphere.cpp: vwall[2] += delz/update->dt; -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -region_union.cpp: http://lammps.sandia.gov, Sandia National Laboratories -region_union.cpp:------------------------------------------------------------------------- */ -region_union.cpp:/* ---------------------------------------------------------------------- */ -region_union.cpp: // build list of region indices to union -region_union.cpp: // store sub-region IDs in idsub -region_union.cpp: // this region is variable shape or dynamic if any of sub-regions are -region_union.cpp: // extent of union of regions -region_union.cpp: // has bounding box if interior and all sub-regions have bounding box -region_union.cpp: // possible contacts = sum of possible contacts in all sub-regions -region_union.cpp: // for near contacts and touching contacts -region_union.cpp:/* ---------------------------------------------------------------------- */ -region_union.cpp:/* ---------------------------------------------------------------------- */ -region_union.cpp: // re-build list of sub-regions in case other regions were deleted -region_union.cpp: // error if a sub-region was deleted -region_union.cpp: // init the sub-regions -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp:------------------------------------------------------------------------- */ -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp:------------------------------------------------------------------------- */ -region_union.cpp: // increment by cmax instead of tmax to insure -region_union.cpp: // possible wall IDs for sub-regions are non overlapping -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp: (1) flip interior/exterior flag of each sub-region -region_union.cpp: (4) flip interior/exterior flags back to original settings -region_union.cpp:------------------------------------------------------------------------- */ -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp:------------------------------------------------------------------------- */ -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp: move/rotate all sub-regions -region_union.cpp:------------------------------------------------------------------------- */ -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp: get translational/angular velocities of all subregions -region_union.cpp:------------------------------------------------------------------------- */ -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp: used by restart of fix/wall/gran/region -region_union.cpp:------------------------------------------------------------------------- */ -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp: region writes its current position/angle -region_union.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme -region_union.cpp:------------------------------------------------------------------------- */ -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp: region reads its previous position/angle -region_union.cpp: needed by fix/wall/gran/region to compute velocity by differencing scheme -region_union.cpp:------------------------------------------------------------------------- */ -region_union.cpp:/* ---------------------------------------------------------------------- -region_union.cpp:------------------------------------------------------------------------- */ -replicate.cpp:/* ---------------------------------------------------------------------- -replicate.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -replicate.cpp: http://lammps.sandia.gov, Sandia National Laboratories -replicate.cpp:------------------------------------------------------------------------- */ -replicate.cpp:enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; // several files -replicate.cpp:/* ---------------------------------------------------------------------- */ -replicate.cpp:/* ---------------------------------------------------------------------- */ -replicate.cpp: // nrep = total # of replications -replicate.cpp: // error and warning checks -replicate.cpp: // maxtag = largest atom tag across all existing atoms -replicate.cpp: // maxmol = largest molecule tag across all existing atoms -replicate.cpp: // unmap existing atoms via image flags -replicate.cpp: // communication buffer for all my atom's info -replicate.cpp: // max_size = largest buffer needed by any proc -replicate.cpp: // must do before new Atom class created, -replicate.cpp: // since size_restart() uses atom->nlocal -replicate.cpp: // old = original atom class -replicate.cpp: // atom = new replicated atom class -replicate.cpp: // also set atomKK for Kokkos version of Atom class -replicate.cpp: // check that new system will not be too large -replicate.cpp: // new tags cannot exceed MAXTAGINT -replicate.cpp: // new system sizes cannot exceed MAXBIGINT -replicate.cpp: // assign atom and topology counts in new class from old one -replicate.cpp: // store old simulation box -replicate.cpp: // setup new simulation box -replicate.cpp: // new problem setup using new box boundaries -replicate.cpp: else n = static_cast (LB_FACTOR * atom->natoms / nprocs); -replicate.cpp: // copy type arrays to new atom class -replicate.cpp: // set bounds for my proc -replicate.cpp: // if periodic and I am lo/hi proc, adjust bounds by EPSILON -replicate.cpp: // insures all replicated atoms will be owned even with round-off -replicate.cpp: // loop over all procs -replicate.cpp: // if this iteration of loop is me: -replicate.cpp: // pack my unmapped atom data into buf -replicate.cpp: // bcast it to all other procs -replicate.cpp: // performs 3d replicate loop with while loop over atoms in buf -replicate.cpp: // x = new replicated position, remapped into simulation box -replicate.cpp: // unpack atom into new atom class from buf if I own it -replicate.cpp: // adjust tag, mol #, coord, topology info as needed -replicate.cpp: // while loop over one proc's atom list -replicate.cpp: // free communication buffer and old atom class -replicate.cpp: // check that all atoms were assigned to procs -replicate.cpp: // check that atom IDs are valid -replicate.cpp: // create global mapping of atoms -replicate.cpp: // create special bond lists for molecular systems -rerun.cpp:/* ---------------------------------------------------------------------- -rerun.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -rerun.cpp: http://lammps.sandia.gov, Sandia National Laboratories -rerun.cpp:------------------------------------------------------------------------- */ -rerun.cpp:/* ---------------------------------------------------------------------- */ -rerun.cpp:/* ---------------------------------------------------------------------- */ -rerun.cpp: // list of dump files = args until a keyword -rerun.cpp: // parse optional args up until "dump" -rerun.cpp: // user MAXBIGINT -1 so Output can add 1 to it and still be a big int -rerun.cpp: // pass list of filenames to ReadDump -rerun.cpp: // along with post-"dump" args and post-"format" args -rerun.cpp: // perform the pseudo run -rerun.cpp: // invoke lmp->init() only once -rerun.cpp: // read all relevant snapshots -rerun.cpp: // use setup_minimal() since atoms are already owned by correct procs -rerun.cpp: // addstep_compute_all() insures energy/virial computed on every snapshot -rerun.cpp: // insure thermo output on last dump timestep -rerun.cpp: // set update->nsteps to ndump for Finish stats to print -rerun.cpp: // clean-up -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -respa.cpp: http://lammps.sandia.gov, Sandia National Laboratories -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp:/* ---------------------------------------------------------------------- */ -respa.cpp: // set level at which each force is computed -respa.cpp: // argument settings override defaults -respa.cpp: // defaults for hybrid pair styles -respa.cpp: // the hybrid keyword requires a hybrid pair style -respa.cpp: // each hybrid sub-style needs to be assigned to a respa level -respa.cpp: // cannot specify both pair and inner/middle/outer -respa.cpp: error->all(FLERR,"Cannot set both respa pair and inner/middle/outer"); -respa.cpp: // if either inner and outer is specified, then both must be -respa.cpp: // middle cannot be set without inner/outer -respa.cpp: error->all(FLERR,"Cannot set respa middle without inner/outer"); -respa.cpp: // cannot combine hybrid with any of pair/inner/middle/outer -respa.cpp: "any of pair/inner/middle/outer"); -respa.cpp: // set defaults if user did not specify level -respa.cpp: // bond to innermost level -respa.cpp: // angle same as bond, dihedral same as angle, improper same as dihedral -respa.cpp: // pair to outermost level if no inner/middle/outer -respa.cpp: // inner/middle/outer have no defaults -respa.cpp: // kspace same as pair or outer -respa.cpp: // print respa levels -respa.cpp: // check that levels are in correct order -respa.cpp: // warn if any levels are devoid of forces -respa.cpp: // check cutoff consistency if inner/middle/outer are enabled -respa.cpp: // set outer pair of cutoffs to inner pair if middle is not enabled -respa.cpp: // ensure that pair->compute() is run properly -respa.cpp: // when the hybrid keyword is not used -respa.cpp: // allocate other needed arrays -respa.cpp:/* ---------------------------------------------------------------------- */ -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp: // warn if no fixes -respa.cpp: // create fix needed for storing atom-based respa level forces -respa.cpp: // will delete it at end of run -respa.cpp: // if supported, we also store torques on a per-level basis -respa.cpp: // insure respa inner/middle/outer is using Pair class that supports it -respa.cpp: error->all(FLERR,"Pair style does not support rRESPA inner/middle/outer"); -respa.cpp: // virial_style = 1 (explicit) since never computed implicitly like Verlet -respa.cpp: // setup lists of computes for global and per-atom PE and pressure -respa.cpp: // detect if fix omp is present and will clear force arrays -respa.cpp: // set flags for arrays to clear in force_clear() -respa.cpp: // step[] = timestep for each level -respa.cpp: step[ilevel] = step[ilevel+1]/loop[ilevel]; -respa.cpp: // set newton flag for each level -respa.cpp: // orthogonal vs triclinic simulation box -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp: // setup domain, communication and neighboring -respa.cpp: // acquire ghosts -respa.cpp: // build neighbor lists -respa.cpp: // compute all forces -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp: // setup domain, communication and neighboring -respa.cpp: // acquire ghosts -respa.cpp: // build neighbor lists -respa.cpp: // compute all forces -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp: // needed in case end_of_step() or output() use total force -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp:/* ---------------------------------------------------------------------- */ -respa.cpp: step[ilevel] = step[ilevel+1]/loop[ilevel]; -respa.cpp:/* ---------------------------------------------------------------------- */ -respa.cpp: // at outermost level, check on rebuilding neighbor list -respa.cpp: // at innermost level, communicate -respa.cpp: // at middle levels, do nothing -respa.cpp: // rRESPA recursion thru all levels -respa.cpp: // this used to be before neigh list build, -respa.cpp: // which prevented per-atom energy/stress being tallied correctly -respa.cpp: // b/c atoms migrated to new procs between short/long force calls -respa.cpp: // now they migrate at very start of rRESPA timestep, before all forces -respa.cpp: // force computations -respa.cpp: // important that ordering is same as Verlet -respa.cpp: // so that any order dependencies are the same -respa.cpp: // when potentials are invoked at same level -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp: // clear global force array -respa.cpp: // if either newton flag is set, also include ghosts -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp:/* ---------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -respa.cpp:/*----------------------------------------------------------------------- -respa.cpp:------------------------------------------------------------------------- */ -run.cpp:/* ---------------------------------------------------------------------- -run.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -run.cpp: http://lammps.sandia.gov, Sandia National Laboratories -run.cpp:------------------------------------------------------------------------- */ -run.cpp:/* ---------------------------------------------------------------------- */ -run.cpp:/* ---------------------------------------------------------------------- */ -run.cpp: // ignore run command, if walltime limit was already reached -run.cpp: // parse optional args -run.cpp: // all remaining args are commands -run.cpp: // first,last = arg index of first/last commands -run.cpp: // set ncommands = 0 if single command and it is NULL -run.cpp: // set nsteps as integer, using upto value if specified -run.cpp: // error check -run.cpp: error->all(FLERR,"Invalid run command start/stop value"); -run.cpp: error->all(FLERR,"Invalid run command start/stop value"); -run.cpp: // if nevery, make copies of arg strings that are commands -run.cpp: // required because re-parsing commands via input->one() will wipe out args -run.cpp: // perform a single run -run.cpp: // use start/stop to set begin/end step -run.cpp: // if pre or 1st run, do System init/setup, -run.cpp: // else just init timer and setup output -run.cpp: // if post, do full Finish, else just print time -run.cpp: // perform multiple runs optionally interleaved with invocation command(s) -run.cpp: // use start/stop to set begin/end step -run.cpp: // if pre or 1st iteration of multiple runs, do System init/setup, -run.cpp: // else just init timer and setup output -run.cpp: // if post or last iteration, do full Finish, else just print time -run.cpp: // wrap command invocation with clearstep/addstep -run.cpp: // since a command may invoke computes via variables -set.cpp:/* ---------------------------------------------------------------------- -set.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -set.cpp: http://lammps.sandia.gov, Sandia National Laboratories -set.cpp:------------------------------------------------------------------------- */ -set.cpp:/* ---------------------------------------------------------------------- */ -set.cpp: // style and ID info -set.cpp: // loop over keyword/value pairs -set.cpp: // call appropriate routine to reset attributes -set.cpp: } else if (strcmp(arg[iarg],"type/fraction") == 0) { -set.cpp: } else if (strcmp(arg[iarg],"dipole/random") == 0) { -set.cpp: } else if (strcmp(arg[iarg],"spin/random") == 0) { -set.cpp: } else if (strcmp(arg[iarg],"quat/random") == 0) { -set.cpp: dvalue *= MY_PI/180.0; -set.cpp: } else if (strcmp(arg[iarg],"theta/random") == 0) { -set.cpp: (strcmp(arg[iarg],"density/disc") == 0)) { -set.cpp: if (strcmp(arg[iarg],"density/disc") == 0) { -set.cpp: error->all(FLERR,"Density/disc option requires 2d simulation"); -set.cpp: } else if (strcmp(arg[iarg],"meso/e") == 0) { -set.cpp: error->all(FLERR,"Cannot set meso/e for this atom style"); -set.cpp: } else if (strcmp(arg[iarg],"meso/cv") == 0) { -set.cpp: error->all(FLERR,"Cannot set meso/cv for this atom style"); -set.cpp: } else if (strcmp(arg[iarg],"meso/rho") == 0) { -set.cpp: error->all(FLERR,"Cannot set meso/rho for this atom style"); -set.cpp: } else if (strcmp(arg[iarg],"smd/mass/density") == 0) { -set.cpp: error->all(FLERR,"Cannot set smd/mass/density for this atom style"); -set.cpp: } else if (strcmp(arg[iarg],"smd/contact/radius") == 0) { -set.cpp: error->all(FLERR,"Cannot set smd/contact/radius " -set.cpp: } else if (strcmp(arg[iarg],"dpd/theta") == 0) { -set.cpp: error->all(FLERR,"Cannot set dpd/theta for this atom style"); -set.cpp: // statistics -set.cpp: // free local memory -set.cpp:/* ---------------------------------------------------------------------- -set.cpp:------------------------------------------------------------------------- */ -set.cpp:/* ---------------------------------------------------------------------- -set.cpp:------------------------------------------------------------------------- */ -set.cpp: // evaluate atom-style variable(s) if necessary -set.cpp: // loop over selected atoms -set.cpp: // overwrite dvalue, ivalue, xyzw value if variables defined -set.cpp: // else the input script scalar value remains in place -set.cpp: // set values in per-atom arrays -set.cpp: // error check here in case atom-style variables generated bogus value -set.cpp: // set mass from volume and supplied mass density -set.cpp: double tfactor = force->mvv2e / (domain->dimension * force->boltz); -set.cpp: // set shape of ellipsoidal particle -set.cpp: // set length of line particle -set.cpp: // set corners of tri particle -set.cpp: // set rmass via density -set.cpp: // if radius > 0.0, treat as sphere or disc -set.cpp: // if shape > 0.0, treat as ellipsoid (or ellipse, when uncomment below) -set.cpp: // if length > 0.0, treat as line -set.cpp: // if area > 0.0, treat as tri -set.cpp: // else set rmass to density directly -set.cpp: atom->rmass[i] = 4.0*MY_PI/3.0 * -set.cpp: // enable 2d ellipse (versus 3d ellipsoid) when time integration -set.cpp: // options (fix nve/asphere, fix nh/asphere) are also implemented -set.cpp: // if (discflag) -set.cpp: // atom->rmass[i] = MY_PI*shape[0]*shape[1] * dvalue; -set.cpp: // else -set.cpp: atom->rmass[i] = 4.0*MY_PI/3.0 * shape[0]*shape[1]*shape[2] * dvalue; -set.cpp: // set dipole moment -set.cpp: // set magnetic moments -set.cpp: sp[i][0] = xvalue/sp_norm; -set.cpp: sp[i][1] = yvalue/sp_norm; -set.cpp: sp[i][2] = zvalue/sp_norm; -set.cpp: sp[i][2]*sp[i][2]); //Should be 1 for atomic spins -set.cpp: // set quaternion orientation of ellipsoid or tri or body particle -set.cpp: // set quaternion orientation of ellipsoid or tri or body particle -set.cpp: // enforce quat rotation vector in z dir for 2d systems -set.cpp: double theta2 = MY_PI2 * wvalue/180.0; -set.cpp: // set theta of line particle -set.cpp: // set angmom or omega of particle -set.cpp: // reset any or all of 3 image flags -set.cpp: // set value for custom integer or double vector -set.cpp: // clear up per-atom memory if allocated -set.cpp:/* ---------------------------------------------------------------------- -set.cpp:------------------------------------------------------------------------- */ -set.cpp: // set fraction of atom types to newtype -set.cpp: // set dipole moments to random orientations in 3d or 2d -set.cpp: // dipole length is determined by dipole type array -set.cpp: scale = dvalue/sqrt(msq); -set.cpp: scale = dvalue/sqrt(msq); -set.cpp: // set spin moments to random orientations in 3d or 2d -set.cpp: // spin length is fixed to unity -set.cpp: scale = 1.0/sqrt(sp_sq); -set.cpp: scale = 1.0/sqrt(sp_sq); -set.cpp: // set quaternions to random orientations in 3d and 2d -set.cpp: // set theta to random orientation in 2d -set.cpp:/* ---------------------------------------------------------------------- */ -set.cpp: // error check -set.cpp: // border swap to acquire ghost atom info -set.cpp: // enforce PBC before in case atoms are outside box -set.cpp: // init entire system since comm->exchange is done -set.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc -set.cpp: // select both owned and ghost atoms -set.cpp: // for BOND, each of 2 atoms must be in group -set.cpp: // for ANGLE, each of 3 atoms must be in group -set.cpp: // for DIHEDRAL, each of 4 atoms must be in group -set.cpp: // for IMPROPER, each of 4 atoms must be in group -set.cpp:/* ---------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- -special.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -special.cpp: http://lammps.sandia.gov, Sandia National Laboratories -special.cpp:------------------------------------------------------------------------- */ -special.cpp:// allocate space for static class variable -special.cpp:/* ---------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp: // initialize nspecial counters to 0 -special.cpp: // ----------------------------------------------------- -special.cpp: // compute nspecial[i][0] = # of 1-2 neighbors of atom i -special.cpp: // ----------------------------------------------------- -special.cpp: // bond partners stored by atom itself -special.cpp: // if newton_bond off, then done -special.cpp: // else only counted 1/2 of all bonds, so count other half -special.cpp: // nbufmax = largest buffer needed to hold info from any proc -special.cpp: // info for each atom = global tag of 2nd atom in each bond -special.cpp: // fill buffer with global tags of bond partners of my atoms -special.cpp: // cycle buffer around ring of procs back to self -special.cpp: // when receive buffer, scan tags for atoms I own -special.cpp: // when find one, increment nspecial count for that atom -special.cpp: // ---------------------------------------------------- -special.cpp: // create onetwo[i] = list of 1-2 neighbors for atom i -special.cpp: // ---------------------------------------------------- -special.cpp: // count = accumulating counter -special.cpp: // add bond partners stored by atom to onetwo list -special.cpp: // if newton_bond off, then done -special.cpp: // else only stored 1/2 of all bonds, so store other half -special.cpp: // nbufmax = largest buffer needed to hold info from any proc -special.cpp: // info for each atom = 2 global tags in each bond -special.cpp: // fill buffer with global tags of both atoms in bond -special.cpp: // cycle buffer around ring of procs back to self -special.cpp: // when receive buffer, scan 2nd-atom tags for atoms I own -special.cpp: // when find one, add 1st-atom tag to onetwo list for 2nd atom -special.cpp: // ----------------------------------------------------- -special.cpp: // done if special_bond weights for 1-3, 1-4 are set to 1.0 -special.cpp: // ----------------------------------------------------- -special.cpp: // ----------------------------------------------------- -special.cpp: // compute nspecial[i][1] = # of 1-3 neighbors of atom i -special.cpp: // ----------------------------------------------------- -special.cpp: // nbufmax = largest buffer needed to hold info from any proc -special.cpp: // info for each atom = 2 scalars + list of 1-2 neighbors -special.cpp: // fill buffer with: -special.cpp: // (1) = counter for 1-3 neighbors, initialized to 0 -special.cpp: // (2) = # of 1-2 neighbors -special.cpp: // (3:N) = list of 1-2 neighbors -special.cpp: // cycle buffer around ring of procs back to self -special.cpp: // when receive buffer, scan list of 1-2 neighbors for atoms I own -special.cpp: // when find one, increment 1-3 count by # of 1-2 neighbors of my atom, -special.cpp: // subtracting one since my list will contain original atom -special.cpp: // extract count from buffer that has cycled back to me -special.cpp: // nspecial[i][1] = # of 1-3 neighbors of atom i -special.cpp: // ---------------------------------------------------- -special.cpp: // create onethree[i] = list of 1-3 neighbors for atom i -special.cpp: // ---------------------------------------------------- -special.cpp: // nbufmax = largest buffer needed to hold info from any proc -special.cpp: // info for each atom = 4 scalars + list of 1-2 neighs + list of 1-3 neighs -special.cpp: // fill buffer with: -special.cpp: // (1) = global tag of original atom -special.cpp: // (2) = # of 1-2 neighbors -special.cpp: // (3) = # of 1-3 neighbors -special.cpp: // (4) = counter for 1-3 neighbors, initialized to 0 -special.cpp: // (5:N) = list of 1-2 neighbors -special.cpp: // (N+1:2N) space for list of 1-3 neighbors -special.cpp: // cycle buffer around ring of procs back to self -special.cpp: // when receive buffer, scan list of 1-2 neighbors for atoms I own -special.cpp: // when find one, add its neighbors to 1-3 list -special.cpp: // increment the count in buf(i+4) -special.cpp: // exclude the atom whose tag = original -special.cpp: // this process may include duplicates but they will be culled later -special.cpp: // fill onethree with buffer values that have been returned to me -special.cpp: // sanity check: accumulated buf[i+3] count should equal -special.cpp: // nspecial[i][1] for each atom -special.cpp: // done if special_bond weights for 1-4 are set to 1.0 -special.cpp: // ----------------------------------------------------- -special.cpp: // compute nspecial[i][2] = # of 1-4 neighbors of atom i -special.cpp: // ----------------------------------------------------- -special.cpp: // nbufmax = largest buffer needed to hold info from any proc -special.cpp: // info for each atom = 2 scalars + list of 1-3 neighbors -special.cpp: // fill buffer with: -special.cpp: // (1) = counter for 1-4 neighbors, initialized to 0 -special.cpp: // (2) = # of 1-3 neighbors -special.cpp: // (3:N) = list of 1-3 neighbors -special.cpp: // cycle buffer around ring of procs back to self -special.cpp: // when receive buffer, scan list of 1-3 neighbors for atoms I own -special.cpp: // when find one, increment 1-4 count by # of 1-2 neighbors of my atom -special.cpp: // may include duplicates and original atom but they will be culled later -special.cpp: // extract count from buffer that has cycled back to me -special.cpp: // nspecial[i][2] = # of 1-4 neighbors of atom i -special.cpp: // ---------------------------------------------------- -special.cpp: // create onefour[i] = list of 1-4 neighbors for atom i -special.cpp: // ---------------------------------------------------- -special.cpp: // nbufmax = largest buffer needed to hold info from any proc -special.cpp: // info for each atom = 3 scalars + list of 1-3 neighs + list of 1-4 neighs -special.cpp: // fill buffer with: -special.cpp: // (1) = # of 1-3 neighbors -special.cpp: // (2) = # of 1-4 neighbors -special.cpp: // (3) = counter for 1-4 neighbors, initialized to 0 -special.cpp: // (4:N) = list of 1-3 neighbors -special.cpp: // (N+1:2N) space for list of 1-4 neighbors -special.cpp: // cycle buffer around ring of procs back to self -special.cpp: // when receive buffer, scan list of 1-3 neighbors for atoms I own -special.cpp: // when find one, add its neighbors to 1-4 list -special.cpp: // incrementing the count in buf(i+4) -special.cpp: // this process may include duplicates but they will be culled later -special.cpp: // fill onefour with buffer values that have been returned to me -special.cpp: // sanity check: accumulated buf[i+2] count should equal -special.cpp: // nspecial[i][2] for each atom -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp: // clear map so it can be used as scratch space -special.cpp: // use map to cull duplicates -special.cpp: // exclude original atom explicitly -special.cpp: // adjust onetwo, onethree, onefour values to reflect removed duplicates -special.cpp: // must unset map for each atom -special.cpp: // re-create map -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp: // ---------------------------------------------------- -special.cpp: // compute culled maxspecial = max # of special neighs of any atom -special.cpp: // ---------------------------------------------------- -special.cpp: // clear map so it can be used as scratch space -special.cpp: // unique = # of unique nspecial neighbors of one atom -special.cpp: // cull duplicates using map to check for them -special.cpp: // exclude original atom explicitly -special.cpp: // must unset map for each atom -special.cpp: // compute global maxspecial, must be at least 1 -special.cpp: // add in extra factor from special_bonds command -special.cpp: // allocate correct special array with same nmax, new maxspecial -special.cpp: // previously allocated one must be destroyed -special.cpp: // must make AtomVec class update its ptr to special -special.cpp: // ---------------------------------------------------- -special.cpp: // fill special array with 1-2, 1-3, 1-4 neighs for each atom -special.cpp: // ---------------------------------------------------- -special.cpp: // again use map to cull duplicates -special.cpp: // exclude original atom explicitly -special.cpp: // adjust nspecial[i] values to reflect removed duplicates -special.cpp: // nspecial[i][1] and nspecial[i][2] now become cumulative counters -special.cpp: // re-create map -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp: // stats on old 1-3 neighbor counts -special.cpp: // if angles or dihedrals are defined, -special.cpp: // flag each 1-3 neigh if it appears in an angle or dihedral -special.cpp: // dflag = flag for 1-3 neighs of all owned atoms -special.cpp: // nbufmax = largest buffer needed to hold info from any proc -special.cpp: // info for each atom = list of 1,3 atoms in each angle stored by atom -special.cpp: // and list of 1,3 and 2,4 atoms in each dihedral stored by atom -special.cpp: // fill buffer with list of 1,3 atoms in each angle -special.cpp: // and with list of 1,3 and 2,4 atoms in each dihedral -special.cpp: // cycle buffer around ring of procs back to self -special.cpp: // when receive buffer, scan list of 1,3 atoms looking for atoms I own -special.cpp: // when find one, scan its 1-3 neigh list and mark I,J as in an angle -special.cpp: // delete 1-3 neighbors if they are not flagged in dflag -special.cpp: // clean up -special.cpp: // if no angles or dihedrals are defined, delete all 1-3 neighs -special.cpp: // stats on new 1-3 neighbor counts -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp: // stats on old 1-4 neighbor counts -special.cpp: // if dihedrals are defined, flag each 1-4 neigh if it appears in a dihedral -special.cpp: // dflag = flag for 1-4 neighs of all owned atoms -special.cpp: // nbufmax = largest buffer needed to hold info from any proc -special.cpp: // info for each atom = list of 1,4 atoms in each dihedral stored by atom -special.cpp: // fill buffer with list of 1,4 atoms in each dihedral -special.cpp: // cycle buffer around ring of procs back to self -special.cpp: // when receive buffer, scan list of 1,4 atoms looking for atoms I own -special.cpp: // when find one, scan its 1-4 neigh list and mark I,J as in a dihedral -special.cpp: // delete 1-4 neighbors if they are not flagged in dflag -special.cpp: // clean up -special.cpp: // if no dihedrals are defined, delete all 1-4 neighs -special.cpp: // stats on new 1-4 neighbor counts -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -special.cpp:/* ---------------------------------------------------------------------- -special.cpp:------------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -thermo.cpp: http://lammps.sandia.gov, Sandia National Laboratories -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp:// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h -thermo.cpp:// due to OpenMPI bug which sets INT64_MAX via its mpi.h -thermo.cpp:// before lmptype.h can set flags to insure it is done correctly -thermo.cpp:// customize a new keyword by adding to this list: -thermo.cpp:// step, elapsed, elaplong, dt, time, cpu, tpcpu, spcpu, cpuremain, -thermo.cpp:// part, timeremain -thermo.cpp:// atoms, temp, press, pe, ke, etotal, enthalpy -thermo.cpp:// evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail -thermo.cpp:// vol, density, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz, -thermo.cpp:// xlat, ylat, zlat -thermo.cpp:// bonds, angles, dihedrals, impropers, -thermo.cpp:// pxx, pyy, pzz, pxy, pxz, pyz -thermo.cpp:// fmax, fnorm, nbuild, ndanger, -thermo.cpp:// cella, cellb, cellc, cellalpha, cellbeta, cellgamma -thermo.cpp:// customize a new thermo style by adding a DEFINE to this list -thermo.cpp:// also insure allocation of line string is correct in constructor -thermo.cpp:enum{IGNORE,WARN,ERROR}; // same as several files -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: // set thermo_modify defaults -thermo.cpp: // set style and corresponding lineflag -thermo.cpp: // custom style builds its own line of keywords, including wildcard expansion -thermo.cpp: // customize a new thermo style by adding to if statement -thermo.cpp: // allocate line string used for 3 tasks -thermo.cpp: // concat of custom style args -thermo.cpp: // one-time thermo output of header line -thermo.cpp: // each line of numeric thermo output -thermo.cpp: // 256 = extra for ONE or MULTI string or multi formatting -thermo.cpp: // 64 = max per-arg chars in header or numeric output -thermo.cpp: // expand args if any have wildcard character "*" -thermo.cpp: // if wildcard expansion occurred, free earg memory from exapnd_args() -thermo.cpp: // ptrs, flags, IDs for compute objects thermo may use or create -thermo.cpp: // count fields in line -thermo.cpp: // allocate per-field memory -thermo.cpp: // process line of keywords -thermo.cpp: // format strings -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: // format strings -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: // set normvalue to default setting unless user has specified it -thermo.cpp: // add Volume field if volume changes and not style = custom -thermo.cpp: // this check must come after domain init, so box_change is set -thermo.cpp: // set format string for each field -thermo.cpp: // include keyword if lineflag = MULTILINE -thermo.cpp: // add '/n' every 3 values if lineflag = MULTILINE -thermo.cpp: // add trailing '/n' to last value -thermo.cpp: // find current ptr for each Compute ID -thermo.cpp: // find current ptr for each Fix ID -thermo.cpp: // check that fix frequency is acceptable with thermo output frequency -thermo.cpp: // find current ptr for each Variable ID -thermo.cpp: // set ptrs to keyword-specific Compute objects -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: // check for lost atoms -thermo.cpp: // turn off normflag if natoms = 0 to avoid divide by 0 -thermo.cpp: // invoke Compute methods needed for thermo keywords -thermo.cpp: // if lineflag = MULTILINE, prepend step/cpu header line -thermo.cpp: // add each thermo value to line with its specific format -thermo.cpp: // print line to screen and logfile -thermo.cpp: // set to 1, so that subsequent invocations of CPU time will be non-zero -thermo.cpp: // e.g. via variables in print command -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp: // ntotal = current # of atoms -thermo.cpp: // if not checking or already warned, just return -thermo.cpp: // error message -thermo.cpp: // warning message -thermo.cpp: // reset total atom count -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp: // reset id_temp of pressure to new temperature ID -thermo.cpp: // either pressure currently being used by thermo or "thermo_press" -thermo.cpp: } else if (strcmp(arg[iarg],"lost/bond") == 0) { -thermo.cpp: // replace "d" in format_int_user with bigint format specifier -thermo.cpp: // use of &str[1] removes leading '%' from BIGINT_FORMAT string -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp: // n = specified fields + Volume field (added at run time) -thermo.cpp: // factor of 3 is max number of computes a single field can add -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp: // customize a new keyword by adding to if statement -thermo.cpp: addfield("T/CPU",&Thermo::compute_tpcpu,FLOAT); -thermo.cpp: addfield("S/CPU",&Thermo::compute_spcpu,FLOAT); -thermo.cpp: // compute value = c_ID, fix value = f_ID, variable value = v_ID -thermo.cpp: // count trailing [] and store int arguments -thermo.cpp: // parse zero or one or two trailing brackets from ID -thermo.cpp: // argindex1,argindex2 = int inside each bracket pair, 0 if no bracket -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp: // turn off normflag if natoms = 0 to avoid divide by 0 -thermo.cpp: // normflag must be set for lo-level thermo routines that may be invoked -thermo.cpp: // invoke a lo-level thermo routine to compute the variable value -thermo.cpp: // if keyword requires a compute, error if thermo doesn't use the compute -thermo.cpp: // if inbetween runs and needed compute is not current, error -thermo.cpp: // if in middle of run and needed compute is not current, invoke it -thermo.cpp: // for keywords that use energy (evdwl, ebond, etc): -thermo.cpp: // check if energy was tallied on this timestep and set pe->invoked_flag -thermo.cpp: // this will trigger next timestep for energy tallying via addstep() -thermo.cpp: // this means keywords that use pe (pe, etotal, enthalpy) -thermo.cpp: // need to always invoke it even if invoked_flag is set, -thermo.cpp: // because evdwl/etc may have set invoked_flag w/out -thermo.cpp: // actually invoking pe->compute_scalar() -thermo.cpp: "thermo to use/init temp"); -thermo.cpp: "thermo to use/init press"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "thermo to use/init temp"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "thermo to use/init temp"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "thermo to use/init temp"); -thermo.cpp: "thermo to use/init press"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "Thermo keyword in variable requires thermo to use/init pe"); -thermo.cpp: "thermo to use/init press"); -thermo.cpp: "thermo to use/init press"); -thermo.cpp: "thermo to use/init press"); -thermo.cpp: "thermo to use/init press"); -thermo.cpp: "thermo to use/init press"); -thermo.cpp: "thermo to use/init press"); -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp: compute/fix are normalized by atoms if returning extensive value -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: // check for out-of-range access if vector/array is variable length -thermo.cpp: if (normflag && compute->extscalar) dvalue /= natoms; -thermo.cpp: else if (compute->extvector == 1) dvalue /= natoms; -thermo.cpp: else if (compute->extlist[argindex1[ifield]-1]) dvalue /= natoms; -thermo.cpp: if (normflag && compute->extarray) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag && fix->extscalar) dvalue /= natoms; -thermo.cpp: else if (fix->extvector == 1) dvalue /= natoms; -thermo.cpp: else if (fix->extlist[argindex1[ifield]-1]) dvalue /= natoms; -thermo.cpp: if (normflag && fix->extarray) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- -thermo.cpp: set ivalue/dvalue/bivalue if value is int/double/bigint -thermo.cpp:------------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (time_diff > 0.0 && cpu_diff > 0.0) dvalue = time_diff/cpu_diff; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (cpu_diff > 0.0) dvalue = step_diff/cpu_diff; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: (update->laststep - update->ntimestep) / -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) ke /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) vtmp /= natoms; -thermo.cpp: dvalue = etmp + ptmp*vtmp/(force->nktv2p); -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: dvalue += force->pair->etail / volume; -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: dvalue += force->pair->etail / volume; -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: dvalue = force->pair->etail / volume; -thermo.cpp: if (normflag) dvalue /= natoms; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: dvalue = force->mv2d * mass/dvalue; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: // Cos(alpha) = (xy.xz + ly.yz)/(b.c) -thermo.cpp: double cosalpha = (h[5]*h[4]+h[1]*h[3])/ -thermo.cpp: dvalue = acos(cosalpha)*180.0/MY_PI; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: // Cos(beta) = xz/c -thermo.cpp: double cosbeta = h[4]/sqrt(h[2]*h[2]+h[3]*h[3]+h[4]*h[4]); -thermo.cpp: dvalue = acos(cosbeta)*180.0/MY_PI; -thermo.cpp:/* ---------------------------------------------------------------------- */ -thermo.cpp: // Cos(gamma) = xy/b -thermo.cpp: double cosgamma = h[5]/sqrt(h[1]*h[1]+h[5]*h[5]); -thermo.cpp: dvalue = acos(cosgamma)*180.0/MY_PI; -timer.cpp:/* ---------------------------------------------------------------------- -timer.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -timer.cpp: http://lammps.sandia.gov, Sandia National Laboratories -timer.cpp:------------------------------------------------------------------------- */ -timer.cpp:#include -timer.cpp:#include -timer.cpp:// convert a timespec ([[HH:]MM:]SS) to seconds -timer.cpp:// the strings "off" and "unlimited" result in -1; -timer.cpp: // first handle allowed textual inputs -timer.cpp:// Return the CPU time for the current process in seconds very -timer.cpp:// much in the same way as MPI_Wtime() returns the wall time. -timer.cpp: // from MSD docs. -timer.cpp:#else /* ! _WIN32 */ -timer.cpp:#endif /* ! _WIN32 */ -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp: // format timeout setting -timer.cpp: // time since init_timeout() -timer.cpp: // remaining timeout in seconds -timer.cpp: // remaining 1/100ths of seconds -timer.cpp: // breaking s down into second/minutes/hours -timer.cpp: s = (s - seconds) / 60; -timer.cpp: const int hours = (s - minutes) / 60; -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp: // broadcast time to insure all ranks act the same. -timer.cpp:/* ---------------------------------------------------------------------- */ -timer.cpp:/* ---------------------------------------------------------------------- -timer.cpp:------------------------------------------------------------------------- */ -timer.cpp: // format timeout setting -universe.cpp:/* ---------------------------------------------------------------------- -universe.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -universe.cpp: http://lammps.sandia.gov, Sandia National Laboratories -universe.cpp:------------------------------------------------------------------------- */ -universe.cpp:/* ---------------------------------------------------------------------- -universe.cpp:------------------------------------------------------------------------- */ -universe.cpp:/* ---------------------------------------------------------------------- */ -universe.cpp:/* ---------------------------------------------------------------------- -universe.cpp:------------------------------------------------------------------------- */ -universe.cpp: if (i < (n-1)*nprocs/n) uni2orig[i] = i/(n-1) * n + (i % (n-1)); -universe.cpp: else uni2orig[i] = (i - (n-1)*nprocs/n) * n + n-1; -universe.cpp: // skip header = blank and comment lines -universe.cpp: // read nprocs lines -universe.cpp: // uni2orig = inverse mapping -universe.cpp: // bcast uni2org from proc 0 to all other universe procs -universe.cpp: // create new uworld communicator -universe.cpp:/* ---------------------------------------------------------------------- -universe.cpp:------------------------------------------------------------------------- */ -universe.cpp: // check for valid partition argument -universe.cpp: // str may not be empty and may only consist of digits or 'x' -universe.cpp: // 'x' may not be the first or last character -universe.cpp: // require minimum of 1 partition with 1 processor -universe.cpp:/* ---------------------------------------------------------------------- -universe.cpp:------------------------------------------------------------------------- */ -universe.cpp:// helper function to convert the LAMMPS date string to a version id -universe.cpp:// that can be used for both string and numerical comparisons -universe.cpp:// where newer versions are larger than older ones. -update.cpp:/* ---------------------------------------------------------------------- -update.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -update.cpp: http://lammps.sandia.gov, Sandia National Laboratories -update.cpp:------------------------------------------------------------------------- */ -update.cpp:/* ---------------------------------------------------------------------- */ -update.cpp:/* ---------------------------------------------------------------------- */ -update.cpp:/* ---------------------------------------------------------------------- */ -update.cpp: // init the appropriate integrate and/or minimize class -update.cpp: // if neither (e.g. from write_restart) then just return -update.cpp: // only set first_update if a run or minimize is being performed -update.cpp:/* ---------------------------------------------------------------------- */ -update.cpp: // physical constants from: -update.cpp: // http://physics.nist.gov/cuu/Constants/Table/allascii.txt -update.cpp: // using thermochemical calorie = 4.184 J -update.cpp: force->e_mass = 0.0; // not yet set -update.cpp: force->ftm2v = 1.0 / 48.88821291 / 48.88821291; -update.cpp: force->mv2d = 1.0 / 0.602214129; -update.cpp: force->e_mass = 1.0/1836.1527556560675; -update.cpp: force->ftm2v = 1.0 / 1.0364269e-4; -update.cpp: force->mv2d = 1.0 / 0.602214129; -update.cpp: force->e_mass = 0.0; // not yet set -update.cpp: force->e_mass = 0.0; // not yet set -update.cpp: force->e_mass = 0.0; // not yet set -update.cpp: force->e_mass = 0.0; // not yet set -update.cpp: force->e_mass = 0.0; // not yet set -update.cpp: force->e_mass = 0.0; // not yet set -update.cpp:/* ---------------------------------------------------------------------- */ -update.cpp: if (sflag == 1) sprintf(estyle,"%s/%s",arg[0],lmp->suffix); -update.cpp: else sprintf(estyle,"%s/%s",arg[0],lmp->suffix2); -update.cpp:/* ---------------------------------------------------------------------- -update.cpp:------------------------------------------------------------------------- */ -update.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix); -update.cpp: sprintf(estyle,"%s/%s",style,lmp->suffix2); -update.cpp:/* ---------------------------------------------------------------------- -update.cpp:------------------------------------------------------------------------- */ -update.cpp:/* ---------------------------------------------------------------------- */ -update.cpp:/* ---------------------------------------------------------------------- -update.cpp:------------------------------------------------------------------------- */ -update.cpp:/* ---------------------------------------------------------------------- -update.cpp:------------------------------------------------------------------------- */ -update.cpp:/* ---------------------------------------------------------------------- -update.cpp:------------------------------------------------------------------------- */ -update.cpp: // set atimestep to new timestep -update.cpp: // so future update_time() calls will be correct -update.cpp: // trigger reset of timestep for output -update.cpp: // do not allow any timestep-dependent fixes to be already defined -update.cpp: // reset eflag/vflag global so no commands will think eng/virial are current -update.cpp: // reset invoked flags of computes, -update.cpp: // so no commands will think they are current between runs -update.cpp: // clear timestep list of computes that store future invocation times -update.cpp: // Neighbor Bin/Stencil/Pair classes store timestamps that need to be cleared -update.cpp: // NOTE: 7Jun12, adding rerun command, don't think this is required -update.cpp: //for (int i = 0; i < domain->nregion; i++) -update.cpp: // if (domain->regions[i]->dynamic_check()) -update.cpp: // error->all(FLERR,"Cannot reset timestep with a dynamic region defined"); -update.cpp:/* ---------------------------------------------------------------------- -update.cpp:------------------------------------------------------------------------- */ -update.cpp:/* ---------------------------------------------------------------------- -update.cpp: memory usage of update and integrate/minimize -update.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -variable.cpp: http://lammps.sandia.gov, Sandia National Laboratories -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:#define VALUELENGTH 64 // also in python.cpp -variable.cpp:// customize by adding a function -variable.cpp:// if add before XOR: -variable.cpp:// also set precedence level in constructor and precedence length in *.h -variable.cpp:// customize by adding a special function -variable.cpp:/* ---------------------------------------------------------------------- */ -variable.cpp: // customize by assigning a precedence level -variable.cpp:/* ---------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // DELETE -variable.cpp: // doesn't matter if variable no longer exists -variable.cpp: // INDEX -variable.cpp: // num = listed args, which = 1st value, data = copied args -variable.cpp: // LOOP -variable.cpp: // 1 arg + pad: num = N, which = 1st value, data = single string -variable.cpp: // 2 args + pad: num = N2, which = N1, data = single string -variable.cpp: // WORLD -variable.cpp: // num = listed args, which = partition this proc is in, data = copied args -variable.cpp: // error check that num = # of worlds in universe -variable.cpp: // UNIVERSE and ULOOP -variable.cpp: // for UNIVERSE: num = listed args, data = copied args -variable.cpp: // for ULOOP: num = N, data = single string -variable.cpp: // which = partition this proc is in -variable.cpp: // universe proc 0 creates lock file -variable.cpp: // error check that all other universe/uloop variables are same length -variable.cpp: error->all(FLERR,"Universe/uloop variable count < # of partitions"); -variable.cpp: "All universe/uloop variables must have same # of values"); -variable.cpp: // STRING -variable.cpp: // replace pre-existing var if also style STRING (allows it to be reset) -variable.cpp: // num = 1, which = 1st value -variable.cpp: // data = 1 value, string to eval -variable.cpp: // GETENV -variable.cpp: // remove pre-existing var if also style GETENV (allows it to be reset) -variable.cpp: // num = 1, which = 1st value -variable.cpp: // data = 1 value, string to eval -variable.cpp: // SCALARFILE for strings or numbers -variable.cpp: // which = 1st value -variable.cpp: // data = 1 value, string to eval -variable.cpp: // ATOMFILE for numbers -variable.cpp: // which = 1st value -variable.cpp: // data = NULL -variable.cpp: // FORMAT -variable.cpp: // num = 3, which = 1st value -variable.cpp: // data = 3 values -variable.cpp: // 1st is name of variable to eval, 2nd is format string, -variable.cpp: // 3rd is filled on retrieval -variable.cpp: // EQUAL -variable.cpp: // replace pre-existing var if also style EQUAL (allows it to be reset) -variable.cpp: // num = 2, which = 1st value -variable.cpp: // data = 2 values, 1st is string to eval, 2nd is filled on retrieval -variable.cpp: // ATOM -variable.cpp: // replace pre-existing var if also style ATOM (allows it to be reset) -variable.cpp: // num = 1, which = 1st value -variable.cpp: // data = 1 value, string to eval -variable.cpp: // VECTOR -variable.cpp: // replace pre-existing var if also style VECTOR (allows it to be reset) -variable.cpp: // num = 1, which = 1st value -variable.cpp: // data = 1 value, string to eval -variable.cpp: // PYTHON -variable.cpp: // replace pre-existing var if also style PYTHON (allows it to be reset) -variable.cpp: // num = 2, which = 1st value -variable.cpp: // data = 2 values, 1st is Python func to invoke, 2nd is filled by invoke -variable.cpp: // INTERNAL -variable.cpp: // replace pre-existing var if also style INTERNAL (allows it to be reset) -variable.cpp: // num = 1, for string representation of dvalue, set by retrieve() -variable.cpp: // dvalue = numeric initialization from 2nd arg, reset by internal_set() -variable.cpp: // set name of variable, if not replacing one flagged with replaceflag -variable.cpp: // name must be all alphanumeric chars or underscores -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // check that variables exist and are all the same style -variable.cpp: // exception: UNIVERSE and ULOOP variables can be mixed in same next command -variable.cpp: // invalid styles: STRING, EQUAL, WORLD, ATOM, VECTOR, GETENV, -variable.cpp: // FORMAT, PYTHON, INTERNAL -variable.cpp: // if istyle = UNIVERSE or ULOOP, insure all such variables are incremented -variable.cpp: // increment all variables in list -variable.cpp: // if any variable is exhausted, set flag = 1 and remove var to allow re-use -variable.cpp: // wait until lock file can be created and owned by proc 0 of this world -variable.cpp: // rename() is not atomic in practice, but no known simple fix -variable.cpp: // means multiple procs can read/write file at the same time (bad!) -variable.cpp: // random delays help -variable.cpp: // delay for random fraction of 1 second before first rename() call -variable.cpp: // delay for random fraction of 1 second before subsequent tries -variable.cpp: // when successful, read next available index and Bcast it within my world -variable.cpp: //printf("READ %d %d\n",universe->me,nextindex); -variable.cpp: //printf("WRITE %d %d\n",universe->me,nextindex+1); -variable.cpp: // set all variables in list to nextindex -variable.cpp: // must increment all UNIVERSE and ULOOP variables here -variable.cpp: // error check above tested for this -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // if Python func returns a string longer than VALUELENGTH -variable.cpp: // then the Python class stores the result, query it via long_string() -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // (re)allocate space for results if necessary -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp: math operation = (),-x,x+y,x-y,x*y,x/y,x^y, -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // whitespace: just skip -variable.cpp: // ---------------- -variable.cpp: // parentheses: recursively evaluate contents of parens -variable.cpp: // ---------------- -variable.cpp: // evaluate contents and push on stack -variable.cpp: // ---------------- -variable.cpp: // number: push value onto stack -variable.cpp: // ---------------- -variable.cpp: // istop = end of number, including scientific notation -variable.cpp: // ---------------- -variable.cpp: // letter: c_ID, c_ID[], c_ID[][], f_ID, f_ID[], f_ID[][], -variable.cpp: // v_name, v_name[], exp(), xcm(,), x, x[], PI, vol -variable.cpp: // ---------------- -variable.cpp: // istop = end of word -variable.cpp: // word = all alphanumeric or underscore -variable.cpp: // ---------------- -variable.cpp: // compute -variable.cpp: // ---------------- -variable.cpp: // uppercase used to force access of -variable.cpp: // global vector vs global scalar, and global array vs global vector -variable.cpp: // parse zero or one or two trailing brackets -variable.cpp: // point i beyond last bracket -variable.cpp: // nbracket = # of bracket pairs -variable.cpp: // index1,index2 = int inside each bracket pair, possibly an atom ID -variable.cpp: // c_ID = scalar from global scalar, must be lowercase -variable.cpp: // c_ID[i] = scalar from global vector, must be lowercase -variable.cpp: // c_ID[i][j] = scalar from global array, must be lowercase -variable.cpp: // c_ID = vector from global vector, lowercase or uppercase -variable.cpp: // c_ID[i] = vector from global array, lowercase or uppercase -variable.cpp: // c_ID[i] = scalar from per-atom vector -variable.cpp: // c_ID[i][j] = scalar from per-atom array -variable.cpp: // c_ID = vector from per-atom vector -variable.cpp: // c_ID[i] = vector from per-atom array -variable.cpp: // ---------------- -variable.cpp: // fix -variable.cpp: // ---------------- -variable.cpp: // uppercase used to force access of -variable.cpp: // global vector vs global scalar, and global array vs global vector -variable.cpp: // parse zero or one or two trailing brackets -variable.cpp: // point i beyond last bracket -variable.cpp: // nbracket = # of bracket pairs -variable.cpp: // index1,index2 = int inside each bracket pair, possibly an atom ID -variable.cpp: // f_ID = scalar from global scalar, must be lowercase -variable.cpp: // f_ID[i] = scalar from global vector, must be lowercase -variable.cpp: // f_ID[i][j] = scalar from global array, must be lowercase -variable.cpp: // f_ID = vector from global vector, lowercase or uppercase -variable.cpp: // f_ID[i] = vector from global array, lowercase or uppercase -variable.cpp: // f_ID[i] = scalar from per-atom vector -variable.cpp: // f_ID[i][j] = scalar from per-atom array -variable.cpp: // f_ID = vector from per-atom vector -variable.cpp: // f_ID[i] = vector from per-atom array -variable.cpp: // ---------------- -variable.cpp: // variable -variable.cpp: // ---------------- -variable.cpp: // parse zero or one trailing brackets -variable.cpp: // point i beyond last bracket -variable.cpp: // nbracket = # of bracket pairs -variable.cpp: // index = int inside bracket, possibly an atom ID -variable.cpp: // v_name = scalar from internal-style variable -variable.cpp: // access value directly -variable.cpp: // v_name = scalar from non atom/atomfile & non vector-style variable -variable.cpp: // access value via retrieve() -variable.cpp: // v_name = per-atom vector from atom-style variable -variable.cpp: // evaluate the atom-style variable as newtree -variable.cpp: // v_name = per-atom vector from atomfile-style variable -variable.cpp: // v_name = vector from vector-style variable -variable.cpp: // evaluate the vector-style variable, put result in newtree -variable.cpp: // v_name[N] = scalar from atom-style variable -variable.cpp: // compute the per-atom variable in result -variable.cpp: // use peratom2global to extract single value from result -variable.cpp: // v_name[N] = scalar from atomfile-style variable -variable.cpp: // v_name[N] = scalar from vector-style variable -variable.cpp: // compute the vector-style variable, extract single value -variable.cpp: int m = index; // convert from tagint to int -variable.cpp: // ---------------- -variable.cpp: // math/group/special function or atom value/vector or -variable.cpp: // constant or thermo keyword -variable.cpp: // ---------------- -variable.cpp: // ---------------- -variable.cpp: // math or group or special function -variable.cpp: // ---------------- -variable.cpp: else error->all(FLERR,"Invalid math/group/special function " -variable.cpp: // ---------------- -variable.cpp: // atom value -variable.cpp: // ---------------- -variable.cpp: // ---------------- -variable.cpp: // atom vector -variable.cpp: // ---------------- -variable.cpp: // ---------------- -variable.cpp: // constant -variable.cpp: // ---------------- -variable.cpp: // ---------------- -variable.cpp: // thermo keyword -variable.cpp: // ---------------- -variable.cpp: // ---------------- -variable.cpp: // math operator, including end-of-string -variable.cpp: // ---------------- -variable.cpp: } else if (strchr("+-*/^<>=!&|%\0",onechar)) { -variable.cpp: else if (onechar == '/') op = DIVIDE; -variable.cpp: // evaluate stack as deep as possible while respecting precedence -variable.cpp: // before pushing current op onto stack -variable.cpp: argstack[nargstack++] = value1 / value2; -variable.cpp: // if end-of-string, break out of entire formula evaluation loop -variable.cpp: // push current operation onto stack -variable.cpp: // for atom-style variable, return remaining tree -variable.cpp: // for equal-style variable, return remaining arg -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:---------------------------------------------------------------------- */ -variable.cpp: tree->value = arg1 / arg2; -variable.cpp: error->one(FLERR,"Log of zero/negative value in variable formula"); -variable.cpp: error->one(FLERR,"Log of zero/negative value in variable formula"); -variable.cpp: // random() or normal() do not become a single collapsed value -variable.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -variable.cpp: int lower = update->ntimestep/ivalue1 * ivalue1; -variable.cpp: int multiple = update->ntimestep/lower; -variable.cpp: double delta = ivalue1*(ivalue3-1.0)/ivalue2; -variable.cpp: tree->value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; -variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; -variable.cpp: istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6; -variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; -variable.cpp: double omega = 2.0*MY_PI/arg3; -variable.cpp: double omega = 2.0*MY_PI/arg3; -variable.cpp: // mask functions do not become a single collapsed value -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:---------------------------------------------------------------------- */ -variable.cpp: return eval_tree(tree->first,i) / denom; -variable.cpp: error->one(FLERR,"Log of zero/negative value in variable formula"); -variable.cpp: error->one(FLERR,"Log of zero/negative value in variable formula"); -variable.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -variable.cpp: int lower = update->ntimestep/ivalue1 * ivalue1; -variable.cpp: int multiple = update->ntimestep/lower; -variable.cpp: double delta = ivalue1*(ivalue3-1.0)/ivalue2; -variable.cpp: arg = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; -variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; -variable.cpp: istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6; -variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; -variable.cpp: double omega = 2.0*MY_PI/arg3; -variable.cpp: double omega = 2.0*MY_PI/arg3; -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // istop = matching ')' at same level, allowing for nested parens -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // evaluate index as floating point variable or as tagint via ATOTAGINT() -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // word not a match to any math function -variable.cpp: // parse contents for comma-separated args -variable.cpp: // narg = number of args, args = strings between commas -variable.cpp: // individual math functions -variable.cpp: // customize by adding a function -variable.cpp: error->all(FLERR,"Log of zero/negative value in variable formula"); -variable.cpp: error->all(FLERR,"Log of zero/negative value in variable formula"); -variable.cpp: if (delta != 0.0) delta /= update->endstep - update->beginstep; -variable.cpp: int lower = update->ntimestep/ivalue1 * ivalue1; -variable.cpp: int multiple = update->ntimestep/lower; -variable.cpp: double delta = ivalue1*(ivalue3-1.0)/ivalue2; -variable.cpp: value = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; -variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; -variable.cpp: istep = ivalue4 + (offset/ivalue6)*ivalue6 + ivalue6; -variable.cpp: istep = ivalue1 + (offset/ivalue3)*ivalue3 + ivalue3; -variable.cpp: double omega = 2.0*MY_PI/values[0]; -variable.cpp: double omega = 2.0*MY_PI/values[0]; -variable.cpp: // delete stored args -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // word not a match to any group function -variable.cpp: // parse contents for comma-separated args -variable.cpp: // narg = number of args, args = strings between commas -variable.cpp: // group to operate on -variable.cpp: // match word to group function -variable.cpp: // delete stored args -variable.cpp: // save value in tree or on argstack -variable.cpp:/* ---------------------------------------------------------------------- */ -variable.cpp: // init region in case sub-regions have been deleted -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // word not a match to any special function -variable.cpp: // parse contents for comma-separated args -variable.cpp: // narg = number of args, args = strings between commas -variable.cpp: // special functions that operate on global vectors -variable.cpp: // argument is compute -variable.cpp: // argument is fix -variable.cpp: // argument is vector-style variable -variable.cpp: if (nvec > 1) xvalue = (double) i / (nvec-1); -variable.cpp: if (nvec > 1) xvalue = (double) i / (nvec-1); -variable.cpp: if (nvec > 1) xvalue = (double) i / (nvec-1); -variable.cpp: if (method == AVE) value /= nvec; -variable.cpp: if (denominator != 0.0) value = numerator/denominator / nvec; -variable.cpp: // save value in tree or on argstack -variable.cpp: // mask special functions -variable.cpp: // special function for file-style or atomfile-style variables -variable.cpp: // SCALARFILE has single current value, read next one -variable.cpp: // save value in tree or on argstack -variable.cpp: // ATOMFILE has per-atom values, save values in tree -variable.cpp: // copy current per-atom values into result so can read next ones -variable.cpp: // set selfalloc = 1 so result will be deleted by free_tree() after eval -variable.cpp: // save value in tree or on argstack -variable.cpp: // save value in tree or on argstack -variable.cpp: // save value in tree or on argstack -variable.cpp: // delete stored args -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // error check for ID larger than any atom -variable.cpp: // int_between_brackets() already checked for ID <= 0 -variable.cpp: // if ID does not exist, index will be -1 for all procs, -variable.cpp: // and mine will be set to 0.0 -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: int flag; // 0 for numeric value, 1 for string -variable.cpp: double value; // stored numeric value -variable.cpp: char *str; // stored string -variable.cpp: // whitespace: just skip -variable.cpp: // ---------------- -variable.cpp: // parentheses: recursively evaluate contents of parens -variable.cpp: // ---------------- -variable.cpp: // evaluate contents and push on stack -variable.cpp: // ---------------- -variable.cpp: // number: push value onto stack -variable.cpp: // ---------------- -variable.cpp: // set I to end of number, including scientific notation -variable.cpp: // ---------------- -variable.cpp: // string: push string onto stack -variable.cpp: // ---------------- -variable.cpp: // set I to end of string -variable.cpp: // ---------------- -variable.cpp: // Boolean operator, including end-of-string -variable.cpp: // ---------------- -variable.cpp: // evaluate stack as deep as possible while respecting precedence -variable.cpp: // before pushing current op onto stack -variable.cpp: // if end-of-string, break out of entire formula evaluation loop -variable.cpp: // push current operation onto stack -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // if atomfile-style variable, must store per-atom values read from file -variable.cpp: // allocate a new fix STORE, so they persist -variable.cpp: // id = variable-ID + VARIABLE_STORE, fix group = all -variable.cpp:/* ---------------------------------------------------------------------- */ -variable.cpp: // check modify in case all fixes have already been deleted -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // read one string from file -variable.cpp: if (n == 0) break; // end of file -variable.cpp: str[n-1] = '\0'; // strip newline -variable.cpp: if ((ptr = strchr(str,'#'))) *ptr = '\0'; // strip comment -variable.cpp: if (strtok(str," \t\n\r\f") == NULL) continue; // skip if blank -variable.cpp:/* ---------------------------------------------------------------------- -variable.cpp:------------------------------------------------------------------------- */ -variable.cpp: // set all per-atom values to 0.0 -variable.cpp: // values that appear in file will overwrite this -variable.cpp: // read one string from file, convert to Nlines -variable.cpp: if (n == 0) break; // end of file -variable.cpp: str[n-1] = '\0'; // strip newline -variable.cpp: if ((ptr = strchr(str,'#'))) *ptr = '\0'; // strip comment -variable.cpp: if (strtok(str," \t\n\r\f") == NULL) continue; // skip if blank -velocity.cpp:/* ---------------------------------------------------------------------- -velocity.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -velocity.cpp: http://lammps.sandia.gov, Sandia National Laboratories -velocity.cpp:------------------------------------------------------------------------- */ -velocity.cpp:/* ---------------------------------------------------------------------- */ -velocity.cpp:/* ---------------------------------------------------------------------- */ -velocity.cpp: // atom masses must all be set -velocity.cpp: // identify group -velocity.cpp: // identify style -velocity.cpp: // set defaults -velocity.cpp: // read options from end of input line -velocity.cpp: // change defaults as options specify -velocity.cpp: // special cases where full init and border communication must be done first -velocity.cpp: // for ZERO if fix rigid/small is used -velocity.cpp: // for CREATE/SET if compute temp/cs is used -velocity.cpp: // b/c methods invoked in the compute/fix perform forward/reverse comm -velocity.cpp: strcmp(modify->fix[rfix]->style,"rigid/small") == 0) initcomm = 1; -velocity.cpp: strcmp(temperature->style,"temp/cs") == 0) initcomm = 1; -velocity.cpp: // initialize velocities based on style -velocity.cpp: // create() invoked differently, so can be called externally -velocity.cpp:/* ---------------------------------------------------------------------- -velocity.cpp:------------------------------------------------------------------------- */ -velocity.cpp:/* ---------------------------------------------------------------------- */ -velocity.cpp: // if sum_flag set, store a copy of current velocities -velocity.cpp: // if temperature = NULL or bias_flag set, -velocity.cpp: // create a new ComputeTemp with the velocity group -velocity.cpp: // initialize temperature computation(s) -velocity.cpp: // warn if groups don't match -velocity.cpp: // if bias_flag set, remove bias velocity from all atoms -velocity.cpp: // for some temperature computes, must first calculate temp to do that -velocity.cpp: // create new velocities, in uniform or gaussian distribution -velocity.cpp: // loop option determines looping style, ALL is default -velocity.cpp: // ALL = loop over all natoms, only set those I own via atom->map -velocity.cpp: // cannot do this if atom IDs do not span 1-Natoms (some were deleted) -velocity.cpp: // will produce same V, independent of P, if atoms were read-in -velocity.cpp: // will NOT produce same V, independent of P, if used create_atoms -velocity.cpp: // LOCAL = only loop over my atoms, adjust RNG to be proc-specific -velocity.cpp: // will never produce same V, independent of P -velocity.cpp: // GEOM = only loop over my atoms -velocity.cpp: // choose RNG for each atom based on its xyz coord (geometry) -velocity.cpp: // via random->reset() -velocity.cpp: // will always produce same V, independent of P -velocity.cpp: // adjust by factor for atom mass -velocity.cpp: // set xdim,ydim,zdim = 1/0 for whether to create velocity in those dims -velocity.cpp: // zdim = 0 for 2d -velocity.cpp: // any dims can be 0 if bias temperature compute turns them off -velocity.cpp: // currently only temp/partial does -velocity.cpp: // create an atom map if one doesn't exist already -velocity.cpp: // error check -velocity.cpp: // loop over all atoms in system -velocity.cpp: // generate RNGs for all atoms, only assign to ones I own -velocity.cpp: // use either per-type mass or per-atom rmass -velocity.cpp: if (rmass) factor = 1.0/sqrt(rmass[m]); -velocity.cpp: else factor = 1.0/sqrt(mass[type[m]]); -velocity.cpp: // delete temporary atom map -velocity.cpp: if (rmass) factor = 1.0/sqrt(rmass[i]); -velocity.cpp: else factor = 1.0/sqrt(mass[type[i]]); -velocity.cpp: if (rmass) factor = 1.0/sqrt(rmass[i]); -velocity.cpp: else factor = 1.0/sqrt(mass[type[i]]); -velocity.cpp: // apply momentum and rotation zeroing -velocity.cpp: // scale temp to desired value -velocity.cpp: // if bias flag is set, bias velocities have already been removed: -velocity.cpp: // no-bias compute calculates temp only for new thermal velocities -velocity.cpp: // if bias_flag set, restore bias velocity to all atoms -velocity.cpp: // reapply needed for temperature computes where velocity -velocity.cpp: // creation has messed up the bias that was already removed: -velocity.cpp: // compute temp/partial needs to reset v dims to 0.0 -velocity.cpp: // compute temp/cs needs to reset v to COM velocity of each C/S pair -velocity.cpp: // if sum_flag set, add back in previous velocities -velocity.cpp: // free local memory -velocity.cpp: // if temperature compute was created, delete it -velocity.cpp:/* ---------------------------------------------------------------------- */ -velocity.cpp: // parse 3 args -velocity.cpp: // set and apply scale factors -velocity.cpp: // check variables -velocity.cpp: // error check for 2d models -velocity.cpp: // allocate vfield array if necessary -velocity.cpp: // set velocities via constants -velocity.cpp: // set velocities via variables -velocity.cpp: // clean up -velocity.cpp:/* ---------------------------------------------------------------------- -velocity.cpp:------------------------------------------------------------------------- */ -velocity.cpp: // if temperature = NULL, create a new ComputeTemp with the velocity group -velocity.cpp: // initialize temperature computation -velocity.cpp: // warn if groups don't match -velocity.cpp: // scale temp to desired value -velocity.cpp: // if bias flag is set: -velocity.cpp: // temperature calculation will be done accounting for bias -velocity.cpp: // remove/restore bias velocities before/after rescale -velocity.cpp: // if temperature was created, delete it -velocity.cpp:/* ---------------------------------------------------------------------- -velocity.cpp:------------------------------------------------------------------------- */ -velocity.cpp: // set scale factors -velocity.cpp: // parse args -velocity.cpp: // vramp = ramped velocity component for v_dim -velocity.cpp: // add or set based on sum_flag -velocity.cpp: fraction = (x[i][coord_dim] - coord_lo) / (coord_hi - coord_lo); -velocity.cpp:/* ---------------------------------------------------------------------- -velocity.cpp:------------------------------------------------------------------------- */ -velocity.cpp: else if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) { -velocity.cpp: else if (strcmp(modify->fix[rfix]->style,"rigid/small") == 0) { -velocity.cpp:/* ---------------------------------------------------------------------- -velocity.cpp:------------------------------------------------------------------------- */ -velocity.cpp: double factor = sqrt(t_new/t_old); -velocity.cpp:/* ---------------------------------------------------------------------- -velocity.cpp:------------------------------------------------------------------------- */ -velocity.cpp: // cannot have no atoms in group -velocity.cpp: // compute velocity of center-of-mass of group -velocity.cpp: // adjust velocities by vcm to zero linear momentum -velocity.cpp:/* ---------------------------------------------------------------------- -velocity.cpp:------------------------------------------------------------------------- */ -velocity.cpp: // cannot have no atoms in group -velocity.cpp: // compute omega (angular velocity) of group around center-of-mass -velocity.cpp: // adjust velocities to zero omega -velocity.cpp: // vnew_i = v_i - w x r_i -velocity.cpp: // must use unwrapped coords to compute r_i correctly -velocity.cpp:/* ---------------------------------------------------------------------- -velocity.cpp:------------------------------------------------------------------------- */ -velocity.cpp: // error check -verlet.cpp:/* ---------------------------------------------------------------------- -verlet.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -verlet.cpp: http://lammps.sandia.gov, Sandia National Laboratories -verlet.cpp:------------------------------------------------------------------------- */ -verlet.cpp:/* ---------------------------------------------------------------------- */ -verlet.cpp:/* ---------------------------------------------------------------------- -verlet.cpp:------------------------------------------------------------------------- */ -verlet.cpp: // warn if no fixes -verlet.cpp: // virial_style: -verlet.cpp: // 1 if computed explicitly by pair->compute via sum over pair interactions -verlet.cpp: // 2 if computed implicitly by pair->virial_fdotr_compute via sum over ghosts -verlet.cpp: // setup lists of computes for global and per-atom PE and pressure -verlet.cpp: // detect if fix omp is present for clearing force arrays -verlet.cpp: // set flags for arrays to clear in force_clear() -verlet.cpp: // orthogonal vs triclinic simulation box -verlet.cpp:/* ---------------------------------------------------------------------- -verlet.cpp:------------------------------------------------------------------------- */ -verlet.cpp: error->all(FLERR,"KOKKOS package requires run_style verlet/kk"); -verlet.cpp: // setup domain, communication and neighboring -verlet.cpp: // acquire ghosts -verlet.cpp: // build neighbor lists -verlet.cpp: // compute all forces -verlet.cpp:/* ---------------------------------------------------------------------- -verlet.cpp:------------------------------------------------------------------------- */ -verlet.cpp: // setup domain, communication and neighboring -verlet.cpp: // acquire ghosts -verlet.cpp: // build neighbor lists -verlet.cpp: // compute all forces -verlet.cpp:/* ---------------------------------------------------------------------- -verlet.cpp:------------------------------------------------------------------------- */ -verlet.cpp: // initial time integration -verlet.cpp: // regular communication vs neighbor list rebuild -verlet.cpp: // force computations -verlet.cpp: // important for pair to come before bonded contributions -verlet.cpp: // since some bonded potentials tally pairwise energy/virial -verlet.cpp: // and Pair:ev_tally() needs to be called before any tallying -verlet.cpp: // reverse communication of forces -verlet.cpp: // force modifications, final time integration, diagnostics -verlet.cpp: // all output -verlet.cpp:/* ---------------------------------------------------------------------- */ -verlet.cpp:/* ---------------------------------------------------------------------- -verlet.cpp:------------------------------------------------------------------------- */ -verlet.cpp: // clear force on all particles -verlet.cpp: // if either newton flag is set, also include ghosts -verlet.cpp: // when using threads always clear all forces. -verlet.cpp: //test memset for fm -verlet.cpp: //memset(&atom->fm[0][0],0,3*nbytes); -verlet.cpp: // neighbor includegroup flag is set -verlet.cpp: // clear force only on initial nfirst particles -verlet.cpp: // if either newton flag is set, also include ghosts -write_coeff.cpp:/* ---------------------------------------------------------------------- -write_coeff.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -write_coeff.cpp: http://lammps.sandia.gov, Sandia National Laboratories -write_coeff.cpp:------------------------------------------------------------------------- */ -write_coeff.cpp:/* ---------------------------------------------------------------------- -write_coeff.cpp:------------------------------------------------------------------------- */ -write_coeff.cpp: // initialize relevant styles -write_coeff.cpp: fputs(str,two); // style -write_coeff.cpp: fgets(str,256,one); // coeff -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -write_data.cpp: http://lammps.sandia.gov, Sandia National Laboratories -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp:enum{IGNORE,WARN,ERROR}; // same as thermo.cpp -write_data.cpp:/* ---------------------------------------------------------------------- */ -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp: // if filename contains a "*", replace with current timestep -write_data.cpp: // read optional args -write_data.cpp: // noinit is a hidden arg, only used by -r command-line switch -write_data.cpp: // init entire system since comm->exchange is done -write_data.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc -write_data.cpp: // exception is when called by -r command-line switch -write_data.cpp: // then write_data immediately follows reading of restart file -write_data.cpp: // assume that read_restart initialized necessary values -write_data.cpp: // if don't make exception: -write_data.cpp: // pair->init() can fail due to various unset values: -write_data.cpp: // e.g. pair hybrid coeffs, dpd ghost-atom velocity setting -write_data.cpp: // move atoms to new processors before writing file -write_data.cpp: // do setup_pre_exchange to force update of per-atom info if needed -write_data.cpp: // enforce PBC in case atoms are outside box -write_data.cpp: // call borders() to rebuild atom map since exchange() destroys map -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp: might later let it be directly called within run/minimize loop -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp: // special case where reneighboring is not done in integrator -write_data.cpp: // on timestep data file is written (due to build_once being set) -write_data.cpp: // if box is changing, must be reset, else data file will have -write_data.cpp: // wrong box size and atoms will be lost when data file is read -write_data.cpp: // other calls to pbc and domain and comm are not made, -write_data.cpp: // b/c they only make sense if reneighboring is actually performed -write_data.cpp: //if (neighbor->build_once) domain->reset_box(); -write_data.cpp: // natoms = sum of nlocal = value to write into data file -write_data.cpp: // if unequal and thermo lostflag is "error", don't write data file -write_data.cpp: // sum up bond,angle counts -write_data.cpp: // may be different than atom->nbonds,nangles if broken/turned-off -write_data.cpp: // open data file -write_data.cpp: // proc 0 writes header, ntype-length arrays, force fields -write_data.cpp: // per atom info -write_data.cpp: // do not write molecular topology for atom_style template -write_data.cpp: // extra sections managed by fixes -write_data.cpp: // close data file -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp: // do not write molecular topology info for atom_style template -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp: // communication buffer for all my Atom info -write_data.cpp: // max_size = largest buffer needed by any proc -write_data.cpp: // pack my atom data into buf -write_data.cpp: // write one chunk of atoms per proc to file -write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file -write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 -write_data.cpp: recvrow /= ncol; -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp: // communication buffer for all my Atom info -write_data.cpp: // max_size = largest buffer needed by any proc -write_data.cpp: // pack my velocity data into buf -write_data.cpp: // write one chunk of velocities per proc to file -write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file -write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 -write_data.cpp: recvrow /= ncol; -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp: // communication buffer for all my Bond info -write_data.cpp: // pack my bond data into buf -write_data.cpp: // write one chunk of info per proc to file -write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file -write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 -write_data.cpp: recvrow /= ncol; -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp: // communication buffer for all my Angle info -write_data.cpp: // pack my angle data into buf -write_data.cpp: // write one chunk of info per proc to file -write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file -write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 -write_data.cpp: recvrow /= ncol; -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp: // communication buffer for all my Dihedral info -write_data.cpp: // max_size = largest buffer needed by any proc -write_data.cpp: // pack my dihedral data into buf -write_data.cpp: // write one chunk of info per proc to file -write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file -write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 -write_data.cpp: recvrow /= ncol; -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp: // communication buffer for all my Improper info -write_data.cpp: // max_size = largest buffer needed by any proc -write_data.cpp: // pack my improper data into buf -write_data.cpp: // write one chunk of info per proc to file -write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file -write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 -write_data.cpp: recvrow /= ncol; -write_data.cpp:/* ---------------------------------------------------------------------- -write_data.cpp:------------------------------------------------------------------------- */ -write_data.cpp: // communication buffer for Fix info -write_data.cpp: // pack my fix data into buf -write_data.cpp: // write one chunk of info per proc to file -write_data.cpp: // proc 0 pings each proc, receives its chunk, writes to file -write_data.cpp: // all other procs wait for ping, send their chunk to proc 0 -write_data.cpp: recvrow /= ncol; -write_dump.cpp:/* ---------------------------------------------------------------------- -write_dump.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -write_dump.cpp: http://lammps.sandia.gov, Sandia National Laboratories -write_dump.cpp:------------------------------------------------------------------------- */ -write_dump.cpp:/* ---------------------------------------------------------------------- -write_dump.cpp:------------------------------------------------------------------------- */ -write_dump.cpp:/* ---------------------------------------------------------------------- */ -write_dump.cpp: // modindex = index in args of "modify" keyword -write_dump.cpp: // will be narg if "modify" is not present -write_dump.cpp: // create the Dump instance -write_dump.cpp: // create dump command line with extra required args -write_dump.cpp: dumpargs[0] = (char *) "WRITE_DUMP"; // dump id -write_dump.cpp: dumpargs[1] = arg[0]; // group -write_dump.cpp: dumpargs[2] = arg[1]; // dump style -write_dump.cpp: dumpargs[3] = (char *) "1"; // dump frequency -write_dump.cpp: if (0) return; // dummy line to enable else-if macro expansion -write_dump.cpp: // write out one frame and then delete the dump again -write_dump.cpp: // set multifile_override for DumpImage so that filename needs no "*" -write_dump.cpp: // delete the Dump instance and local storage -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp: LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator -write_restart.cpp: http://lammps.sandia.gov, Sandia National Laboratories -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp:// same as read_restart.cpp -write_restart.cpp:enum{IGNORE,WARN,ERROR}; // same as thermo.cpp -write_restart.cpp:/* ---------------------------------------------------------------------- */ -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp: // if filename contains a "*", replace with current timestep -write_restart.cpp: // check for multiproc output and an MPI-IO filename -write_restart.cpp: // setup output style and process optional args -write_restart.cpp: // also called by Output class for periodic restart files -write_restart.cpp: // init entire system since comm->exchange is done -write_restart.cpp: // comm::init needs neighbor::init needs pair::init needs kspace::init, etc -write_restart.cpp: // move atoms to new processors before writing file -write_restart.cpp: // enforce PBC in case atoms are outside box -write_restart.cpp: // call borders() to rebuild atom map since exchange() destroys map -write_restart.cpp: // NOTE: removed call to setup_pre_exchange -write_restart.cpp: // used to be needed by fixShearHistory for granular -write_restart.cpp: // to move history info from neigh list to atoms between runs -write_restart.cpp: // but now that is done via FIx::post_run() -write_restart.cpp: // don't think any other fix needs this or should do it -write_restart.cpp: // e.g. fix evaporate should not delete more atoms -write_restart.cpp: // modify->setup_pre_exchange(); -write_restart.cpp: // write single restart file -write_restart.cpp:/* ---------------------------------------------------------------------- */ -write_restart.cpp: // error checks -write_restart.cpp: // defaults for multiproc file writing -write_restart.cpp: // optional args -write_restart.cpp: multiproc = nprocs/nper; -write_restart.cpp: fileproc = me/nper * nper; -write_restart.cpp: icluster = fileproc/nper; -write_restart.cpp: icluster = static_cast ((bigint) me * nfile/nprocs); -write_restart.cpp: fileproc = static_cast ((bigint) icluster * nprocs/nfile); -write_restart.cpp: int fcluster = static_cast ((bigint) fileproc * nfile/nprocs); -write_restart.cpp: static_cast ((bigint) (icluster+1) * nprocs/nfile); -write_restart.cpp: fcluster = static_cast ((bigint) fileprocnext * nfile/nprocs); -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp: called from command() and directly from output within run/minimize loop -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp: // special case where reneighboring is not done in integrator -write_restart.cpp: // on timestep restart file is written (due to build_once being set) -write_restart.cpp: // if box is changing, must be reset, else restart file will have -write_restart.cpp: // wrong box size and atoms will be lost when restart file is read -write_restart.cpp: // other calls to pbc and domain and comm are not made, -write_restart.cpp: // b/c they only make sense if reneighboring is actually performed -write_restart.cpp: // natoms = sum of nlocal = value to write into restart file -write_restart.cpp: // if unequal and thermo lostflag is "error", don't write restart file -write_restart.cpp: // open single restart file or base file for multiproc case -write_restart.cpp: // proc 0 writes magic string, endian flag, numeric version -write_restart.cpp: // proc 0 writes header, groups, pertype info, force field info -write_restart.cpp: // all procs write fix info -write_restart.cpp: // communication buffer for my atom info -write_restart.cpp: // max_size = largest buffer needed by any proc -write_restart.cpp: // NOTE: are assuming size_restart() returns 32-bit int -write_restart.cpp: // for a huge one-proc problem, nlocal could be 32-bit -write_restart.cpp: // but nlocal * doubles-peratom could oveflow -write_restart.cpp: // all procs write file layout info which may include per-proc sizes -write_restart.cpp: // header info is complete -write_restart.cpp: // if multiproc output: -write_restart.cpp: // close header file, open multiname file on each writing proc, -write_restart.cpp: // write PROCSPERFILE into new file -write_restart.cpp: // pack my atom data into buf -write_restart.cpp: // if any fix requires it, remap each atom's coords via PBC -write_restart.cpp: // is because fix changes atom coords (excepting an integrate fix) -write_restart.cpp: // just remap in buffer, not actual atoms -write_restart.cpp: // MPI-IO output to single file -write_restart.cpp: // output of one or more native files -write_restart.cpp: // filewriter = 1 = this proc writes to file -write_restart.cpp: // ping each proc in my cluster, receive its data, write data to file -write_restart.cpp: // else wait for ping from fileproc, send my data to fileproc -write_restart.cpp: // clean up -write_restart.cpp: // invoke any fixes that write their own restart file -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp: // added field for shrink-wrap boundaries with minimum - 2 Jul 2015 -write_restart.cpp: // write atom_style and its args -write_restart.cpp: // -1 flag signals end of header -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp: // -1 flag signals end of type arrays -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp: // -1 flag signals end of force field info -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp: // -1 flag signals end of file layout info -write_restart.cpp: // if MPI-IO file, broadcast the end of the header offste -write_restart.cpp: // this allows all ranks to compute offset to their data -write_restart.cpp:// ---------------------------------------------------------------------- -write_restart.cpp:// ---------------------------------------------------------------------- -write_restart.cpp:// low-level fwrite methods -write_restart.cpp:// ---------------------------------------------------------------------- -write_restart.cpp:// ---------------------------------------------------------------------- -write_restart.cpp:/* ---------------------------------------------------------------------- */ -write_restart.cpp:/* ---------------------------------------------------------------------- */ -write_restart.cpp:/* ---------------------------------------------------------------------- */ -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ -write_restart.cpp:/* ---------------------------------------------------------------------- -write_restart.cpp:------------------------------------------------------------------------- */ From b189a328ed3d6de207b4984e3bac6d48c7112bf4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 17:00:23 -0400 Subject: [PATCH 086/158] source code formatting cleanups --- src/SPIN/atom_vec_spin.cpp | 8 +++----- src/atom.cpp | 2 +- src/modify.cpp | 1 - src/set.cpp | 3 ++- 4 files changed, 6 insertions(+), 8 deletions(-) diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 22cd78036b..d548300179 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -42,7 +42,9 @@ using namespace LAMMPS_NS; AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) { molecular = 0; - mass_type = 1; // check why + mass_type = 1; + forceclearflag = 1; + atom->sp_flag = 1; comm_x_only = 0; comm_f_only = 0; @@ -54,10 +56,6 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) size_data_atom = 9; size_data_vel = 4; xcol_data = 4; - - forceclearflag = 1; - atom->sp_flag = 1; - } diff --git a/src/atom.cpp b/src/atom.cpp index 3a4d2c3b38..a8e0d1556d 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -169,7 +169,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp) omega_flag = torque_flag = angmom_flag = 0; radius_flag = rmass_flag = 0; ellipsoid_flag = line_flag = tri_flag = body_flag = 0; - + // magnetic flags sp_flag = 0; diff --git a/src/modify.cpp b/src/modify.cpp index 61b9f1d71d..c5a680a3bd 100644 --- a/src/modify.cpp +++ b/src/modify.cpp @@ -1,5 +1,4 @@ /* ---------------------------------------------------------------------- -eoundary p f f LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator http://lammps.sandia.gov, Sandia National Laboratories Steve Plimpton, sjplimp@sandia.gov diff --git a/src/set.cpp b/src/set.cpp index d5221a57a0..0294f93e5d 100644 --- a/src/set.cpp +++ b/src/set.cpp @@ -44,7 +44,8 @@ using namespace MathConst; enum{ATOM_SELECT,MOL_SELECT,TYPE_SELECT,GROUP_SELECT,REGION_SELECT}; enum{TYPE,TYPE_FRACTION,MOLECULE,X,Y,Z,CHARGE,MASS,SHAPE,LENGTH,TRI, - DIPOLE,DIPOLE_RANDOM,SPIN,SPIN_RANDOM,QUAT,QUAT_RANDOM,THETA,THETA_RANDOM,ANGMOM,OMEGA, + DIPOLE,DIPOLE_RANDOM,SPIN,SPIN_RANDOM,QUAT,QUAT_RANDOM, + THETA,THETA_RANDOM,ANGMOM,OMEGA, DIAMETER,DENSITY,VOLUME,IMAGE,BOND,ANGLE,DIHEDRAL,IMPROPER, MESO_E,MESO_CV,MESO_RHO,EDPD_TEMP,EDPD_CV,CC,SMD_MASS_DENSITY, SMD_CONTACT_RADIUS,DPDTHETA,INAME,DNAME}; From 83ae0ad26fa3c48cee8542b31bec275de7d3dc16 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 17:47:59 -0400 Subject: [PATCH 087/158] remove unused code --- src/dump_custom.cpp | 1 - 1 file changed, 1 deletion(-) diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index 8e798ebd48..af2e34b022 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -41,7 +41,6 @@ enum{ID,MOL,PROC,PROCP1,TYPE,ELEMENT,MASS, IX,IY,IZ, VX,VY,VZ,FX,FY,FZ, Q,MUX,MUY,MUZ,MU,RADIUS,DIAMETER, - MUMAG,SPX,SPY,SPZ,SP, OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ, TQX,TQY,TQZ, COMPUTE,FIX,VARIABLE,INAME,DNAME}; From da5931d65da2e41df744196d79fd3986dbad7989 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 17:54:04 -0400 Subject: [PATCH 088/158] whitespace cleanup --- src/SPIN/atom_vec_spin.cpp | 40 ++++---- src/SPIN/atom_vec_spin.h | 4 +- src/SPIN/compute_spin.cpp | 42 ++++----- src/SPIN/fix_langevin_spin.cpp | 34 +++---- src/SPIN/fix_langevin_spin.h | 2 +- src/SPIN/fix_nve_spin.cpp | 116 +++++++++++------------ src/SPIN/fix_nve_spin.h | 26 +++--- src/SPIN/fix_precession_spin.cpp | 46 +++++----- src/SPIN/fix_precession_spin.h | 22 ++--- src/SPIN/pair_spin.cpp | 6 +- src/SPIN/pair_spin.h | 2 +- src/SPIN/pair_spin_dmi.cpp | 112 +++++++++++------------ src/SPIN/pair_spin_dmi.h | 6 +- src/SPIN/pair_spin_exchange.cpp | 118 ++++++++++++------------ src/SPIN/pair_spin_exchange.h | 6 +- src/SPIN/pair_spin_magelec.cpp | 148 +++++++++++++++--------------- src/SPIN/pair_spin_magelec.h | 10 +- src/SPIN/pair_spin_neel.cpp | 152 +++++++++++++++---------------- src/SPIN/pair_spin_neel.h | 6 +- src/atom.cpp | 1 + 20 files changed, 450 insertions(+), 449 deletions(-) diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index d548300179..20888290a0 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -16,10 +16,10 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) - + Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ @@ -102,7 +102,7 @@ void AtomVecSpin::grow_reset() { tag = atom->tag; type = atom->type; mask = atom->mask; image = atom->image; - x = atom->x; v = atom->v; f = atom->f; + x = atom->x; v = atom->v; f = atom->f; sp = atom->sp; fm = atom->fm; } @@ -361,7 +361,7 @@ void AtomVecSpin::unpack_reverse(int n, int *list, double *buf) fm[j][0] += buf[m++]; fm[j][1] += buf[m++]; fm[j][2] += buf[m++]; - } + } } /* ---------------------------------------------------------------------- */ @@ -522,7 +522,7 @@ int AtomVecSpin::pack_border_hybrid(int n, int *list, double *buf) buf[m++] = sp[j][2]; buf[m++] = sp[j][3]; } - + return m; } @@ -552,7 +552,7 @@ void AtomVecSpin::unpack_border(int n, int first, double *buf) for (int iextra = 0; iextra < atom->nextra_border; iextra++) m += modify->fix[atom->extra_border[iextra]]-> unpack_border(n,first,&buf[m]); - + } /* ---------------------------------------------------------------------- */ @@ -584,7 +584,7 @@ void AtomVecSpin::unpack_border_vel(int n, int first, double *buf) for (int iextra = 0; iextra < atom->nextra_border; iextra++) m += modify->fix[atom->extra_border[iextra]]-> unpack_border(n,first,&buf[m]); - + } /* ---------------------------------------------------------------------- */ @@ -601,7 +601,7 @@ int AtomVecSpin::unpack_border_hybrid(int n, int first, double *buf) sp[i][2] = buf[m++]; sp[i][3] = buf[m++]; } - + return m; } @@ -667,7 +667,7 @@ int AtomVecSpin::unpack_exchange(double *buf) unpack_exchange(nlocal,&buf[m]); atom->nlocal++; - + return m; } @@ -784,7 +784,7 @@ void AtomVecSpin::create_atom(int itype, double *coord) mask[nlocal] = 1; image[nlocal] = ((imageint) IMGMAX << IMG2BITS) | ((imageint) IMGMAX << IMGBITS) | IMGMAX; - v[nlocal][0] = 0.0; + v[nlocal][0] = 0.0; v[nlocal][1] = 0.0; v[nlocal][2] = 0.0; @@ -843,7 +843,7 @@ void AtomVecSpin::data_atom(double *coord, imageint imagetmp, char **values) int AtomVecSpin::data_atom_hybrid(int nlocal, char **values) { - + sp[nlocal][0] = atof(values[0]); sp[nlocal][1] = atof(values[1]); sp[nlocal][2] = atof(values[2]); @@ -854,7 +854,7 @@ int AtomVecSpin::data_atom_hybrid(int nlocal, char **values) sp[nlocal][1] *= inorm; sp[nlocal][2] *= inorm; sp[nlocal][3] = atof(values[3]); - + return 4; } @@ -878,7 +878,7 @@ void AtomVecSpin::pack_data(double **buf) buf[i][9] = ubuf((image[i] & IMGMASK) - IMGMAX).d; buf[i][10] = ubuf((image[i] >> IMGBITS & IMGMASK) - IMGMAX).d; buf[i][11] = ubuf((image[i] >> IMG2BITS) - IMGMAX).d; - } + } } /* ---------------------------------------------------------------------- @@ -886,7 +886,7 @@ void AtomVecSpin::pack_data(double **buf) ------------------------------------------------------------------------- */ int AtomVecSpin::pack_data_hybrid(int i, double *buf) -{ +{ buf[0] = sp[i][0]; buf[1] = sp[i][1]; buf[2] = sp[i][2]; @@ -899,7 +899,7 @@ int AtomVecSpin::pack_data_hybrid(int i, double *buf) ------------------------------------------------------------------------- */ void AtomVecSpin::write_data(FILE *fp, int n, double **buf) -{ +{ for (int i = 0; i < n; i++) fprintf(fp,TAGINT_FORMAT \ " %d %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e %-1.16e " @@ -908,7 +908,7 @@ void AtomVecSpin::write_data(FILE *fp, int n, double **buf) buf[i][2],buf[i][3],buf[i][4], buf[i][5],buf[i][6],buf[i][7],buf[i][8], (int) ubuf(buf[i][10]).i,(int) ubuf(buf[i][11]).i, - (int) ubuf(buf[i][12]).i); + (int) ubuf(buf[i][12]).i); } /* ---------------------------------------------------------------------- @@ -936,7 +936,7 @@ bigint AtomVecSpin::memory_usage() if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3); if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3); if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3); - + if (atom->memcheck("sp")) bytes += memory->usage(sp,nmax,4); if (atom->memcheck("fm")) bytes += memory->usage(fm,nmax*comm->nthreads,3); @@ -945,8 +945,8 @@ bigint AtomVecSpin::memory_usage() void AtomVecSpin::force_clear(int n, size_t nbytes) { - memset(&atom->f[0][0],0,3*nbytes); - memset(&atom->fm[0][0],0,3*nbytes); + memset(&atom->f[0][0],0,3*nbytes); + memset(&atom->fm[0][0],0,3*nbytes); } diff --git a/src/SPIN/atom_vec_spin.h b/src/SPIN/atom_vec_spin.h index 99d4a86189..34bc55b99f 100644 --- a/src/SPIN/atom_vec_spin.h +++ b/src/SPIN/atom_vec_spin.h @@ -55,12 +55,12 @@ class AtomVecSpin : public AtomVec { void pack_data(double **); int pack_data_hybrid(int, double *); void write_data(FILE *, int, double **); - int write_data_hybrid(FILE *, double *); + int write_data_hybrid(FILE *, double *); bigint memory_usage(); // clear magnetic and mechanic forces - void force_clear(int, size_t); + void force_clear(int, size_t); private: diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index ab3bab2487..54818a9b70 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -14,10 +14,10 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) - + Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ @@ -40,7 +40,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ -ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : +ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : Compute(lmp, narg, arg) { if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); @@ -52,7 +52,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : init(); allocate(); - + } /* ---------------------------------------------------------------------- */ @@ -79,27 +79,27 @@ void ComputeSpin::compute_vector() double mag[4], magtot[4]; double magenergy, magenergytot; double tempnum, tempnumtot; - double tempdenom, tempdenomtot; + double tempdenom, tempdenomtot; double spintemperature; - + invoked_vector = update->ntimestep; - + countsp = countsptot = 0.0; - mag[0] = mag[1] = mag[2] = mag[3] = 0.0; - magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0; - magenergy = magenergytot = 0.0; + mag[0] = mag[1] = mag[2] = mag[3] = 0.0; + magtot[0] = magtot[1] = magtot[2] = magtot[3] = 0.0; + magenergy = magenergytot = 0.0; tempnum = tempnumtot = 0.0; - tempdenom = tempdenomtot = 0.0; - spintemperature = 0.0; + tempdenom = tempdenomtot = 0.0; + spintemperature = 0.0; int *mask = atom->mask; - double **sp = atom->sp; + double **sp = atom->sp; double **fm = atom->fm; double tx,ty,tz; int nlocal = atom->nlocal; - // compute total magnetization and magnetic energy + // compute total magnetization and magnetic energy // compute spin temperature (Nurdin et al., Phys. Rev. E 61, 2000) for (i = 0; i < nlocal; i++) { @@ -108,7 +108,7 @@ void ComputeSpin::compute_vector() mag[0] += sp[i][0]; mag[1] += sp[i][1]; mag[2] += sp[i][2]; - magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); + magenergy -= (sp[i][0]*fm[i][0] + sp[i][1]*fm[i][1] + sp[i][2]*fm[i][2]); tx = sp[i][1]*fm[i][2]-sp[i][2]*fm[i][1]; ty = sp[i][2]*fm[i][0]-sp[i][0]*fm[i][2]; tz = sp[i][0]*fm[i][1]-sp[i][1]*fm[i][0]; @@ -125,22 +125,22 @@ void ComputeSpin::compute_vector() MPI_Allreduce(&tempnum,&tempnumtot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&tempdenom,&tempdenomtot,1,MPI_DOUBLE,MPI_SUM,world); MPI_Allreduce(&countsp,&countsptot,1,MPI_INT,MPI_SUM,world); - + double scale = 1.0/countsptot; magtot[0] *= scale; magtot[1] *= scale; magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); - spintemperature = hbar*tempnumtot; + spintemperature = hbar*tempnumtot; spintemperature /= (kb*tempdenomtot); - + vector[0] = magtot[0]; vector[1] = magtot[1]; vector[2] = magtot[2]; vector[3] = magtot[3]; - vector[4] = magenergytot*hbar; + vector[4] = magenergytot*hbar; vector[5] = spintemperature; - + } /* ---------------------------------------------------------------------- diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index d12ec11237..97b33197ce 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -14,10 +14,10 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) - + Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ @@ -85,7 +85,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : } // initialize Marsaglia RNG with processor-unique seed - + random = new RanPark(lmp,seed + comm->me); } @@ -116,21 +116,21 @@ int FixLangevinSpin::setmask() void FixLangevinSpin::init() { // fix_langevin_spin has to be the last defined fix - + int flag_force = 0; int flag_lang = 0; - for (int i = 0; i < modify->nfix; i++) { + for (int i = 0; i < modify->nfix; i++) { if (strcmp("precession/spin",modify->fix[i]->style)==0) flag_force = MAX(flag_force,i); if (strcmp("langevin/spin",modify->fix[i]->style)==0) flag_lang = i; } - if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin has to come after all other spin fixes"); + if (flag_force >= flag_lang) error->all(FLERR,"Fix langevin/spin has to come after all other spin fixes"); memory->create(spi,3,"langevin:spi"); memory->create(fmi,3,"langevin:fmi"); gil_factor = 1.0/(1.0+(alpha_t)*(alpha_t)); - dts = update->dt; - + dts = update->dt; + double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) double kb = force->boltz; // eV/K D = (MY_2PI*alpha_t*gil_factor*kb*temp); @@ -168,24 +168,24 @@ void FixLangevinSpin::add_tdamping(double spi[3], double fmi[3]) /* ---------------------------------------------------------------------- */ -void FixLangevinSpin::add_temperature(double fmi[3]) +void FixLangevinSpin::add_temperature(double fmi[3]) { double rx = sigma*(2.0*random->uniform() - 1.0); double ry = sigma*(2.0*random->uniform() - 1.0); double rz = sigma*(2.0*random->uniform() - 1.0); - // adding the random field + // adding the random field - fmi[0] += rx; + fmi[0] += rx; fmi[1] += ry; fmi[2] += rz; - - // adding gilbert's prefactor - fmi[0] *= gil_factor; - fmi[1] *= gil_factor; - fmi[2] *= gil_factor; + // adding gilbert's prefactor + + fmi[0] *= gil_factor; + fmi[1] *= gil_factor; + fmi[2] *= gil_factor; } diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index 0f90a77c14..5358438396 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -43,7 +43,7 @@ class FixLangevinSpin : public Fix { double temp; // spin bath temperature double D,sigma; // bath intensity var. double gil_factor; // gilbert's prefactor - + char *id_temp; class Compute *temperature; diff --git a/src/SPIN/fix_nve_spin.cpp b/src/SPIN/fix_nve_spin.cpp index 699426de9c..d91636af58 100644 --- a/src/SPIN/fix_nve_spin.cpp +++ b/src/SPIN/fix_nve_spin.cpp @@ -14,10 +14,10 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) - + Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ @@ -39,7 +39,7 @@ #include "math_extra.h" #include "math_const.h" #include "memory.h" -#include "modify.h" +#include "modify.h" #include "neighbor.h" #include "neigh_list.h" #include "pair.h" @@ -68,15 +68,15 @@ enum{NONE}; /* ---------------------------------------------------------------------- */ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : - Fix(lmp, narg, arg), + Fix(lmp, narg, arg), pair(NULL), spin_pairs(NULL), - rsec(NULL), stack_head(NULL), stack_foot(NULL), + rsec(NULL), stack_head(NULL), stack_foot(NULL), backward_stacks(NULL), forward_stacks(NULL) { if (lmp->citeme) lmp->citeme->add(cite_fix_nve_spin); - if (narg < 4) error->all(FLERR,"Illegal fix/NVE/spin command"); - + if (narg < 4) error->all(FLERR,"Illegal fix/NVE/spin command"); + time_integrate = 1; sector_flag = NONE; lattice_flag = 1; @@ -90,7 +90,7 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : if (atom->map_style == 0) error->all(FLERR,"Fix NVE/spin requires an atom map, see atom_modify"); - // defining sector_flag + // defining sector_flag int nprocs_tmp = comm->nprocs; if (nprocs_tmp == 1) { @@ -99,10 +99,10 @@ FixNVESpin::FixNVESpin(LAMMPS *lmp, int narg, char **arg) : sector_flag = 1; } else error->all(FLERR,"Illegal fix/NVE/spin command"); - // defining lattice_flag + // defining lattice_flag int iarg = 3; - while (iarg < narg) { + while (iarg < narg) { if (strcmp(arg[iarg],"lattice") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix/NVE/spin command"); if (strcmp(arg[iarg+1],"no") == 0) lattice_flag = 0; @@ -151,7 +151,7 @@ int FixNVESpin::setmask() mask |= INITIAL_INTEGRATE; mask |= PRE_NEIGHBOR; mask |= FINAL_INTEGRATE; - return mask; + return mask; } /* ---------------------------------------------------------------------- */ @@ -182,7 +182,7 @@ void FixNVESpin::init() npairspin ++; } } - } + } // init length of vector of ptrs to Pair/Spin styles @@ -208,7 +208,7 @@ void FixNVESpin::init() if (count != npairspin) error->all(FLERR,"Incorrect number of spin pairs"); - if (npairspin >= 1) pair_spin_flag = 1; + if (npairspin >= 1) pair_spin_flag = 1; // ptrs FixPrecessionSpin classes @@ -216,29 +216,29 @@ void FixNVESpin::init() for (iforce = 0; iforce < modify->nfix; iforce++) { if (strstr(modify->fix[iforce]->style,"precession/spin")) { precession_spin_flag = 1; - lockprecessionspin = (FixPrecessionSpin *) modify->fix[iforce]; + lockprecessionspin = (FixPrecessionSpin *) modify->fix[iforce]; } } // ptrs on the FixLangevinSpin class - + for (iforce = 0; iforce < modify->nfix; iforce++) { if (strstr(modify->fix[iforce]->style,"langevin/spin")) { maglangevin_flag = 1; - locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; - } + locklangevinspin = (FixLangevinSpin *) modify->fix[iforce]; + } } if (maglangevin_flag) { if (locklangevinspin->tdamp_flag == 1) tdamp_flag = 1; if (locklangevinspin->temp_flag == 1) temp_flag = 1; } - + // setting the sector variables/lists nsectors = 0; memory->create(rsec,3,"NVE/spin:rsec"); - + // perform the sectoring operation if (sector_flag) sectoring(); @@ -264,20 +264,20 @@ void FixNVESpin::initial_integrate(int vflag) double **x = atom->x; double **v = atom->v; double **f = atom->f; - double *rmass = atom->rmass; - double *mass = atom->mass; + double *rmass = atom->rmass; + double *mass = atom->mass; int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; int *type = atom->type; - int *mask = atom->mask; + int *mask = atom->mask; // update half v for all atoms - + if (lattice_flag) { for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (rmass) dtfm = dtf / rmass[i]; - else dtfm = dtf / mass[type[i]]; + else dtfm = dtf / mass[type[i]]; v[i][0] += dtfm * f[i][0]; v[i][1] += dtfm * f[i][1]; v[i][2] += dtfm * f[i][2]; @@ -297,7 +297,7 @@ void FixNVESpin::initial_integrate(int vflag) i = forward_stacks[i]; } } - for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); int i = stack_head[j]; while (i >= 0) { @@ -342,7 +342,7 @@ void FixNVESpin::initial_integrate(int vflag) i = forward_stacks[i]; } } - for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal + for (int j = nsectors-1; j >= 0; j--) { // advance quarter s for nlocal comm->forward_comm(); int i = stack_head[j]; while (i >= 0) { @@ -365,7 +365,7 @@ void FixNVESpin::initial_integrate(int vflag) } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- setup pre_neighbor() ---------------------------------------------------------------------- */ @@ -374,7 +374,7 @@ void FixNVESpin::setup_pre_neighbor() pre_neighbor(); } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- store in two linked lists the advance order of the spins (sectoring) ---------------------------------------------------------------------- */ @@ -414,7 +414,7 @@ void FixNVESpin::pre_neighbor() } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- compute the magnetic torque for the spin ii ---------------------------------------------------------------------- */ @@ -430,7 +430,7 @@ void FixNVESpin::ComputeInteractionsSpin(int i) spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; - + fmi[0] = fmi[1] = fmi[2] = 0.0; // update magnetic pair interactions @@ -440,10 +440,10 @@ void FixNVESpin::ComputeInteractionsSpin(int i) spin_pairs[k]->compute_single_pair(i,fmi); } } - + // update magnetic precession interactions - if (precession_spin_flag) { + if (precession_spin_flag) { lockprecessionspin->compute_single_precession(i,spi,fmi); } @@ -451,11 +451,11 @@ void FixNVESpin::ComputeInteractionsSpin(int i) if (maglangevin_flag) { // mag. langevin if (tdamp_flag) { // transverse damping - locklangevinspin->add_tdamping(spi,fmi); + locklangevinspin->add_tdamping(spi,fmi); } if (temp_flag) { // spin temperature locklangevinspin->add_temperature(fmi); - } + } } // replace the magnetic force fm[i] by its new value fmi @@ -466,7 +466,7 @@ void FixNVESpin::ComputeInteractionsSpin(int i) } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- divide each domain into 8 sectors ---------------------------------------------------------------------- */ @@ -481,9 +481,9 @@ void FixNVESpin::sectoring() subhi[dim]=subhitmp[dim]; } - const double rsx = subhi[0] - sublo[0]; - const double rsy = subhi[1] - sublo[1]; - const double rsz = subhi[2] - sublo[2]; + const double rsx = subhi[0] - sublo[0]; + const double rsy = subhi[1] - sublo[1]; + const double rsz = subhi[2] - sublo[2]; // extract larger cutoff from PairSpin styles @@ -498,10 +498,10 @@ void FixNVESpin::sectoring() if (rv == 0.0) error->all(FLERR,"Illegal sectoring operation"); - double rax = rsx/rv; - double ray = rsy/rv; - double raz = rsz/rv; - + double rax = rsx/rv; + double ray = rsy/rv; + double raz = rsz/rv; + sec[0] = 1; sec[1] = 1; sec[2] = 1; @@ -511,7 +511,7 @@ void FixNVESpin::sectoring() nsectors = sec[0]*sec[1]*sec[2]; - if (sector_flag == 1 && nsectors != 8) + if (sector_flag == 1 && nsectors != 8) error->all(FLERR,"Illegal sectoring operation"); rsec[0] = rsx; @@ -523,7 +523,7 @@ void FixNVESpin::sectoring() } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- define sector for an atom at a position x[i] ---------------------------------------------------------------------- */ @@ -541,12 +541,12 @@ int FixNVESpin::coords2sector(double *x) seci[1] = x[1] > (sublo[1] + rsec[1]); seci[2] = x[2] > (sublo[2] + rsec[2]); - nseci = (seci[0] + 2*seci[1] + 4*seci[2]); + nseci = (seci[0] + 2*seci[1] + 4*seci[2]); return nseci; } -/* ---------------------------------------------------------------------- +/* ---------------------------------------------------------------------- advance the spin i of a timestep dts ---------------------------------------------------------------------- */ @@ -557,7 +557,7 @@ void FixNVESpin::AdvanceSingleSpin(int i) double **sp = atom->sp; double **fm = atom->fm; double msq,scale,fm2,energy,dts2; - double cp[3],g[3]; + double cp[3],g[3]; cp[0] = cp[1] = cp[2] = 0.0; g[0] = g[1] = g[2] = 0.0; @@ -572,18 +572,18 @@ void FixNVESpin::AdvanceSingleSpin(int i) g[0] = sp[i][0]+cp[0]*dts; g[1] = sp[i][1]+cp[1]*dts; g[2] = sp[i][2]+cp[2]*dts; - + g[0] += (fm[i][0]*energy-0.5*sp[i][0]*fm2)*0.5*dts2; g[1] += (fm[i][1]*energy-0.5*sp[i][1]*fm2)*0.5*dts2; g[2] += (fm[i][2]*energy-0.5*sp[i][2]*fm2)*0.5*dts2; - + g[0] /= (1+0.25*fm2*dts2); g[1] /= (1+0.25*fm2*dts2); g[2] /= (1+0.25*fm2*dts2); - + sp[i][0] = g[0]; sp[i][1] = g[1]; - sp[i][2] = g[2]; + sp[i][2] = g[2]; // renormalization (check if necessary) @@ -618,11 +618,11 @@ void FixNVESpin::final_integrate() double **v = atom->v; double **f = atom->f; double *rmass = atom->rmass; - double *mass = atom->mass; + double *mass = atom->mass; int nlocal = atom->nlocal; - if (igroup == atom->firstgroup) nlocal = atom->nfirst; + if (igroup == atom->firstgroup) nlocal = atom->nfirst; int *type = atom->type; - int *mask = atom->mask; + int *mask = atom->mask; // update half v for all particles @@ -630,10 +630,10 @@ void FixNVESpin::final_integrate() for (int i = 0; i < nlocal; i++) { if (mask[i] & groupbit) { if (rmass) dtfm = dtf / rmass[i]; - else dtfm = dtf / mass[type[i]]; + else dtfm = dtf / mass[type[i]]; v[i][0] += dtfm * f[i][0]; v[i][1] += dtfm * f[i][1]; - v[i][2] += dtfm * f[i][2]; + v[i][2] += dtfm * f[i][2]; } } } diff --git a/src/SPIN/fix_nve_spin.h b/src/SPIN/fix_nve_spin.h index 70781c6d8c..afc1db14d6 100644 --- a/src/SPIN/fix_nve_spin.h +++ b/src/SPIN/fix_nve_spin.h @@ -36,17 +36,17 @@ friend class PairSpin; virtual void initial_integrate(int); virtual void final_integrate(); - void ComputeInteractionsSpin(int); // compute and advance single spin functions + void ComputeInteractionsSpin(int); // compute and advance single spin functions void AdvanceSingleSpin(int); - void sectoring(); // sectoring operation functions + void sectoring(); // sectoring operation functions int coords2sector(double *); void setup_pre_neighbor(); void pre_neighbor(); int lattice_flag; // lattice_flag = 0 if spins only - // lattice_flag = 1 if spin-lattice calc. + // lattice_flag = 1 if spin-lattice calc. protected: @@ -54,7 +54,7 @@ friend class PairSpin; // sector_flag = 1 if parallel algorithm double dtv, dtf, dts; // velocity, force, and spin timesteps - + int nlocal_max; // max value of nlocal (for lists size) int pair_spin_flag; // magnetic pair flags @@ -63,24 +63,24 @@ friend class PairSpin; int tdamp_flag, temp_flag; // pointers to magnetic fixes - + class FixPrecessionSpin *lockprecessionspin; - class FixLangevinSpin *locklangevinspin; + class FixLangevinSpin *locklangevinspin; // pointers to magnetic pair styles - + int npairs, npairspin; // # of pairs, and # of spin pairs class Pair *pair; class PairSpin **spin_pairs; // vector of spin pairs - + // sectoring variables - + int nsectors; double *rsec; // stacking variables for sectoring algorithm - - int *stack_head; // index of first atom in backward_stacks + + int *stack_head; // index of first atom in backward_stacks int *stack_foot; // index of first atom in forward_stacks int *backward_stacks; // index of next atom in backward stack int *forward_stacks; // index of next atom in forward stack @@ -96,7 +96,7 @@ friend class PairSpin; E: Illegal fix NVE/spin command -Self-explanatory. Check the input script syntax and compare to the +Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. @@ -106,7 +106,7 @@ An atom/spin style with this attribute is needed. E: Illegal sectoring operation -The number of processes does not match the size of the system. +The number of processes does not match the size of the system. See the documentation of the sectoring method. */ diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 412b9d903b..9b33fac551 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -14,10 +14,10 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) - + Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ @@ -50,7 +50,7 @@ enum{CONSTANT,EQUAL}; FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) { if (narg < 7) error->all(FLERR,"Illegal precession/spin command"); - + // magnetic interactions coded for cartesian coordinates hbar = force->hplanck/MY_2PI; @@ -61,10 +61,10 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm extscalar = 1; respa_level_support = 1; ilevel_respa = 0; - + magstr = NULL; magfieldstyle = CONSTANT; - + H_field = 0.0; nhx = nhy = nhz = 0.0; hx = hy = hz = 0.0; @@ -99,7 +99,7 @@ FixPrecessionSpin::FixPrecessionSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lm time_origin = update->ntimestep; eflag = 0; - emag = 0.0; + emag = 0.0; } /* ---------------------------------------------------------------------- */ @@ -126,8 +126,8 @@ int FixPrecessionSpin::setmask() void FixPrecessionSpin::init() { const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) - const double mub = 5.78901e-5; // in eV/T - const double gyro = mub/hbar; // in rad.THz/T + const double mub = 5.78901e-5; // in eV/T + const double gyro = mub/hbar; // in rad.THz/T H_field *= gyro; // in rad.THz Ka /= hbar; // in rad.THz @@ -139,19 +139,19 @@ void FixPrecessionSpin::init() if (magstr) { magvar = input->variable->find(magstr); - if (magvar < 0) + if (magvar < 0) error->all(FLERR,"Illegal precession/spin command"); if (!input->variable->equalstyle(magvar)) error->all(FLERR,"Illegal precession/spin command"); } - + varflag = CONSTANT; if (magfieldstyle != CONSTANT) varflag = EQUAL; - + // set magnetic field components if (varflag == CONSTANT) set_magneticprecession(); - + } /* ---------------------------------------------------------------------- */ @@ -179,10 +179,10 @@ void FixPrecessionSpin::post_force(int vflag) set_magneticprecession(); // update mag. field if time-dep. } - double **sp = atom->sp; + double **sp = atom->sp; double **fm = atom->fm; - double spi[3], fmi[3]; - const int nlocal = atom->nlocal; + double spi[3], fmi[3]; + const int nlocal = atom->nlocal; eflag = 0; emag = 0.0; @@ -192,13 +192,13 @@ void FixPrecessionSpin::post_force(int vflag) spi[1] = sp[i][1]; spi[2] = sp[i][2]; fmi[0] = fmi[1] = fmi[2] = 0.0; - + if (zeeman_flag) { // compute Zeeman interaction compute_zeeman(i,fmi); emag -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); emag *= hbar; - } - + } + if (aniso_flag) { // compute magnetic anisotropy compute_anisotropy(spi,fmi); emag -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); @@ -228,7 +228,7 @@ void FixPrecessionSpin::compute_single_precession(int i, double spi[3], double f void FixPrecessionSpin::compute_zeeman(int i, double fmi[3]) { - double **sp = atom->sp; + double **sp = atom->sp; fmi[0] -= sp[i][3]*hx; fmi[1] -= sp[i][3]*hy; fmi[2] -= sp[i][3]*hz; @@ -258,12 +258,12 @@ void FixPrecessionSpin::set_magneticprecession() if (zeeman_flag) { hx = H_field*nhx; hy = H_field*nhy; - hz = H_field*nhz; + hz = H_field*nhz; } if (aniso_flag) { Kax = 2.0*Ka*nax; Kay = 2.0*Ka*nay; - Kaz = 2.0*Ka*naz; + Kaz = 2.0*Ka*naz; } } @@ -274,7 +274,7 @@ void FixPrecessionSpin::set_magneticprecession() double FixPrecessionSpin::compute_scalar() { // only sum across procs one time - + if (eflag == 0) { MPI_Allreduce(&emag,&emag_all,1,MPI_DOUBLE,MPI_SUM,world); eflag = 1; diff --git a/src/SPIN/fix_precession_spin.h b/src/SPIN/fix_precession_spin.h index 9e7bd1a830..53ae4ba124 100644 --- a/src/SPIN/fix_precession_spin.h +++ b/src/SPIN/fix_precession_spin.h @@ -38,13 +38,13 @@ class FixPrecessionSpin : public Fix { double compute_scalar(); int zeeman_flag, aniso_flag; - void compute_single_precession(int, double *, double *); + void compute_single_precession(int, double *, double *); void compute_zeeman(int, double *); void compute_anisotropy(double *, double *); protected: int style; // style of the magnetic precession - + double degree2rad; double hbar; int ilevel_respa; @@ -56,21 +56,21 @@ class FixPrecessionSpin : public Fix { int magfieldstyle; int magvar; char *magstr; - + // zeeman field intensity and direction - double H_field; + double H_field; double nhx, nhy, nhz; double hx, hy, hz; // temp. force variables - + // magnetic anisotropy intensity and direction - - double Ka; + + double Ka; double nax, nay, naz; double Kax, Kay, Kaz; // temp. force variables void set_magneticprecession(); - + }; } @@ -86,7 +86,7 @@ Self-explanatory. Check the input script syntax and compare to the documentation for the command. You can use -echo screen as a command-line option when running LAMMPS to see the offending line. -precession/spin fix command has 7 arguments: -fix ID group precession/spin magnitude (T or eV) style (zeeman or anisotropy) -direction (3 cartesian coordinates) +precession/spin fix command has 7 arguments: +fix ID group precession/spin magnitude (T or eV) style (zeeman or anisotropy) +direction (3 cartesian coordinates) */ diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp index e8a4c126da..acb7ffe548 100755 --- a/src/SPIN/pair_spin.cpp +++ b/src/SPIN/pair_spin.cpp @@ -14,10 +14,10 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) - + Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h index 94f8433108..100eec1732 100755 --- a/src/SPIN/pair_spin.h +++ b/src/SPIN/pair_spin.h @@ -39,7 +39,7 @@ friend class FixNVESpin; virtual void compute_single_pair(int, double *) {} protected: - double hbar; // Planck constant (eV.ps.rad-1) + double hbar; // Planck constant (eV.ps.rad-1) virtual void allocate() {} }; diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp index 5f735cd1a8..07ae684939 100755 --- a/src/SPIN/pair_spin_dmi.cpp +++ b/src/SPIN/pair_spin_dmi.cpp @@ -14,10 +14,10 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) - + Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ @@ -80,9 +80,9 @@ void PairSpinDmi::settings(int narg, char **arg) if (strcmp(update->unit_style,"metal") != 0) error->all(FLERR,"Spin simulations require metal unit style"); - + cut_spin_dmi_global = force->numeric(FLERR,arg[0]); - + // reset cutoffs that have been explicitly set if (allocated) { @@ -95,7 +95,7 @@ void PairSpinDmi::settings(int narg, char **arg) } } } - + } /* ---------------------------------------------------------------------- @@ -106,28 +106,28 @@ void PairSpinDmi::coeff(int narg, char **arg) { if (!allocated) allocate(); - // check if args correct - + // check if args correct + if (strcmp(arg[2],"dmi") != 0) error->all(FLERR,"Incorrect args in pair_style command"); if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - + int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - + const double rij = force->numeric(FLERR,arg[3]); const double dm = (force->numeric(FLERR,arg[4]))/hbar; - double dmx = force->numeric(FLERR,arg[5]); - double dmy = force->numeric(FLERR,arg[6]); - double dmz = force->numeric(FLERR,arg[7]); + double dmx = force->numeric(FLERR,arg[5]); + double dmy = force->numeric(FLERR,arg[6]); + double dmz = force->numeric(FLERR,arg[7]); double inorm = 1.0/(dmx*dmx+dmy*dmy+dmz*dmz); - dmx *= inorm; - dmy *= inorm; - dmz *= inorm; - + dmx *= inorm; + dmy *= inorm; + dmz *= inorm; + int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { @@ -140,8 +140,8 @@ void PairSpinDmi::coeff(int narg, char **arg) count++; } } - if (count == 0) - error->all(FLERR,"Incorrect args in pair_style command"); + if (count == 0) + error->all(FLERR,"Incorrect args in pair_style command"); } @@ -169,7 +169,7 @@ void PairSpinDmi::init_style() } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); - + // get the lattice_flag from nve/spin for (int i = 0; i < modify->nfix; i++) { @@ -187,7 +187,7 @@ void PairSpinDmi::init_style() double PairSpinDmi::init_one(int i, int j) { - + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); return cut_spin_dmi_global; @@ -215,20 +215,20 @@ void PairSpinDmi::compute(int eflag, int vflag) double fi[3], fmi[3]; double local_cut2; double rsq, inorm; - int *ilist,*jlist,*numneigh,**firstneigh; + int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - + double **x = atom->x; double **f = atom->f; double **fm = atom->fm; double **sp = atom->sp; - int *type = atom->type; - int nlocal = atom->nlocal; + int *type = atom->type; + int nlocal = atom->nlocal; int newton_pair = force->newton_pair; - + inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; @@ -240,28 +240,28 @@ void PairSpinDmi::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; itype = type[i]; - + jlist = firstneigh[i]; - jnum = numneigh[i]; + jnum = numneigh[i]; xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; spi[2] = sp[i][2]; - - + + // loop on neighbors for (jj = 0; jj < jnum; jj++) { - + j = jlist[jj]; j &= NEIGHMASK; jtype = type[j]; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; evdwl = 0.0; @@ -269,11 +269,11 @@ void PairSpinDmi::compute(int eflag, int vflag) fmi[0] = fmi[1] = fmi[2] = 0.0; rij[0] = rij[1] = rij[2] = 0.0; eij[0] = eij[1] = eij[2] = 0.0; - + rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); eij[0] = rij[0]*inorm; eij[1] = rij[1]*inorm; @@ -282,7 +282,7 @@ void PairSpinDmi::compute(int eflag, int vflag) local_cut2 = cut_spin_dmi[itype][jtype]*cut_spin_dmi[itype][jtype]; // compute dmi interaction - + if (rsq <= local_cut2) { compute_dmi(i,j,eij,fmi,spj); if (lattice_flag) { @@ -290,16 +290,16 @@ void PairSpinDmi::compute(int eflag, int vflag) } } - f[i][0] += fi[0]; - f[i][1] += fi[1]; + f[i][0] += fi[0]; + f[i][1] += fi[1]; f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; f[j][2] -= fi[2]; } @@ -311,7 +311,7 @@ void PairSpinDmi::compute(int eflag, int vflag) if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } - } + } if (vflag_fdotr) virial_fdotr_compute(); @@ -340,11 +340,11 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) i = ilist[ii]; itype = type[i]; - + xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - + jlist = firstneigh[i]; jnum = numneigh[i]; @@ -383,7 +383,7 @@ void PairSpinDmi::compute_single_pair(int ii, double fmi[3]) void PairSpinDmi::compute_dmi(int i, int j, double eij[3], double fmi[3], double spj[3]) { - int *type = atom->type; + int *type = atom->type; int itype, jtype; double dmix, dmiy, dmiz; itype = type[i]; @@ -422,15 +422,15 @@ void PairSpinDmi::allocate() for (int i = 1; i <= n; i++) for (int j = i; j <= n; j++) setflag[i][j] = 0; - + memory->create(cut_spin_dmi,n+1,n+1,"pair:cut_spin_dmi"); memory->create(DM,n+1,n+1,"pair:DM"); memory->create(v_dmx,n+1,n+1,"pair:DM_vector_x"); memory->create(v_dmy,n+1,n+1,"pair:DM_vector_y"); memory->create(v_dmz,n+1,n+1,"pair:DM_vector_z"); - - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + } @@ -441,7 +441,7 @@ void PairSpinDmi::allocate() void PairSpinDmi::write_restart(FILE *fp) { write_restart_settings(fp); - + int i,j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { @@ -490,7 +490,7 @@ void PairSpinDmi::read_restart(FILE *fp) } } - + /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ @@ -515,5 +515,5 @@ void PairSpinDmi::read_restart_settings(FILE *fp) } MPI_Bcast(&cut_spin_dmi_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h index cbd234c192..a309f0c8d5 100755 --- a/src/SPIN/pair_spin_dmi.h +++ b/src/SPIN/pair_spin_dmi.h @@ -39,16 +39,16 @@ class PairSpinDmi : public PairSpin { void compute_dmi(int, int, double *, double *, double *); void compute_dmi_mech(double *); - + void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - + double cut_spin_dmi_global; // short range pair cutoff protected: - double **DM; // dmi coeff in eV + double **DM; // dmi coeff in eV double **v_dmx, **v_dmy, **v_dmz; // dmi direction double **cut_spin_dmi; // cutoff distance dmi diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp index 39c5823d03..7b05d7337e 100755 --- a/src/SPIN/pair_spin_exchange.cpp +++ b/src/SPIN/pair_spin_exchange.cpp @@ -14,10 +14,10 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) - + Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ @@ -64,7 +64,7 @@ PairSpinExchange::~PairSpinExchange() memory->destroy(J1_mag); memory->destroy(J1_mech); memory->destroy(J2); - memory->destroy(J3); + memory->destroy(J3); memory->destroy(cutsq); // to be deleted } } @@ -72,7 +72,7 @@ PairSpinExchange::~PairSpinExchange() /* ---------------------------------------------------------------------- global settings ------------------------------------------------------------------------- */ - + void PairSpinExchange::settings(int narg, char **arg) { if (narg < 1 || narg > 2) @@ -80,9 +80,9 @@ void PairSpinExchange::settings(int narg, char **arg) if (strcmp(update->unit_style,"metal") != 0) error->all(FLERR,"Spin simulations require metal unit style"); - + cut_spin_exchange_global = force->numeric(FLERR,arg[0]); - + // reset cutoffs that have been explicitly set if (allocated) { @@ -93,7 +93,7 @@ void PairSpinExchange::settings(int narg, char **arg) cut_spin_exchange[i][j] = cut_spin_exchange_global; } } - + } /* ---------------------------------------------------------------------- @@ -103,29 +103,29 @@ void PairSpinExchange::settings(int narg, char **arg) void PairSpinExchange::coeff(int narg, char **arg) { if (!allocated) allocate(); - + // check if args correct if (strcmp(arg[2],"exchange") != 0) error->all(FLERR,"Incorrect args in pair_style command"); - if (narg != 7) + if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - + // get exchange arguments from input command const double rc = force->numeric(FLERR,arg[3]); const double j1 = force->numeric(FLERR,arg[4]); - const double j2 = force->numeric(FLERR,arg[5]); - const double j3 = force->numeric(FLERR,arg[6]); - + const double j2 = force->numeric(FLERR,arg[5]); + const double j3 = force->numeric(FLERR,arg[6]); + int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_exchange[i][j] = rc; + cut_spin_exchange[i][j] = rc; J1_mag[i][j] = j1/hbar; J1_mech[i][j] = j1; J2[i][j] = j2; @@ -134,12 +134,12 @@ void PairSpinExchange::coeff(int narg, char **arg) count++; } } - if (count == 0) - error->all(FLERR,"Incorrect args in pair_style command"); + if (count == 0) + error->all(FLERR,"Incorrect args in pair_style command"); } /* ---------------------------------------------------------------------- - init specific to this pair style + init specific to this pair style ------------------------------------------------------------------------- */ void PairSpinExchange::init_style() @@ -180,7 +180,7 @@ void PairSpinExchange::init_style() double PairSpinExchange::init_one(int i, int j) { - + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); return cut_spin_exchange_global; @@ -201,14 +201,14 @@ void *PairSpinExchange::extract(const char *str, int &dim) void PairSpinExchange::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype; + int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl, ecoul; double xi[3], rij[3], eij[3]; double spi[3], spj[3]; double fi[3], fmi[3]; double local_cut2; double rsq, inorm; - int *ilist,*jlist,*numneigh,**firstneigh; + int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); @@ -218,10 +218,10 @@ void PairSpinExchange::compute(int eflag, int vflag) double **f = atom->f; double **fm = atom->fm; double **sp = atom->sp; - int *type = atom->type; - int nlocal = atom->nlocal; + int *type = atom->type; + int nlocal = atom->nlocal; int newton_pair = force->newton_pair; - + inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; @@ -233,16 +233,16 @@ void PairSpinExchange::compute(int eflag, int vflag) for (ii = 0; ii < inum; ii++) { i = ilist[ii]; itype = type[i]; - + jlist = firstneigh[i]; - jnum = numneigh[i]; + jnum = numneigh[i]; xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; spi[2] = sp[i][2]; - + // loop on neighbors for (jj = 0; jj < jnum; jj++) { @@ -250,28 +250,28 @@ void PairSpinExchange::compute(int eflag, int vflag) j &= NEIGHMASK; jtype = type[j]; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; evdwl = 0.0; fi[0] = fi[1] = fi[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; - + rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); - eij[0] = inorm*rij[0]; - eij[1] = inorm*rij[1]; - eij[2] = inorm*rij[2]; + eij[0] = inorm*rij[0]; + eij[1] = inorm*rij[1]; + eij[2] = inorm*rij[2]; local_cut2 = cut_spin_exchange[itype][jtype]*cut_spin_exchange[itype][jtype]; // compute exchange interaction - + if (rsq <= local_cut2) { compute_exchange(i,j,rsq,fmi,spj); if (lattice_flag) { @@ -279,16 +279,16 @@ void PairSpinExchange::compute(int eflag, int vflag) } } - f[i][0] += fi[0]; - f[i][1] += fi[1]; + f[i][0] += fi[0]; + f[i][1] += fi[1]; f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; f[j][2] -= fi[2]; } @@ -300,17 +300,17 @@ void PairSpinExchange::compute(int eflag, int vflag) if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } - } + } if (vflag_fdotr) virial_fdotr_compute(); - + } /* ---------------------------------------------------------------------- update the pair interactions fmi acting on the spin ii ------------------------------------------------------------------------- */ -void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) +void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) { int *type = atom->type; @@ -336,7 +336,7 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - + jlist = firstneigh[i]; jnum = numneigh[i]; @@ -370,13 +370,13 @@ void PairSpinExchange::compute_single_pair(int ii, double fmi[3]) void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], double spj[3]) { - int *type = atom->type; + int *type = atom->type; int itype, jtype; double Jex, ra; itype = type[i]; jtype = type[j]; - ra = rsq/J3[itype][jtype]/J3[itype][jtype]; + ra = rsq/J3[itype][jtype]/J3[itype][jtype]; Jex = 4.0*J1_mag[itype][jtype]*ra; Jex *= (1.0-J2[itype][jtype]*ra); Jex *= exp(-ra); @@ -392,21 +392,21 @@ void PairSpinExchange::compute_exchange(int i, int j, double rsq, double fmi[3], void PairSpinExchange::compute_exchange_mech(int i, int j, double rsq, double rij[3], double fi[3], double spi[3], double spj[3]) { - int *type = atom->type; + int *type = atom->type; int itype, jtype; double Jex, Jex_mech, ra, rr, iJ3; itype = type[i]; jtype = type[j]; - + Jex = J1_mech[itype][jtype]; iJ3 = 1.0/(J3[itype][jtype]*J3[itype][jtype]); - ra = rsq*iJ3; + ra = rsq*iJ3; rr = sqrt(rsq)*iJ3; Jex_mech = 1.0-ra-J2[itype][jtype]*ra*(2.0-ra); Jex_mech *= 8.0*Jex*rr*exp(-ra); - Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); + Jex_mech *= (spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]); fi[0] -= Jex_mech*rij[0]; fi[1] -= Jex_mech*rij[1]; @@ -426,13 +426,13 @@ void PairSpinExchange::allocate() for (int i = 1; i <= n; i++) for (int j = i; j <= n; j++) setflag[i][j] = 0; - + memory->create(cut_spin_exchange,n+1,n+1,"pair/spin/exchange:cut_spin_exchange"); memory->create(J1_mag,n+1,n+1,"pair/spin/exchange:J1_mag"); memory->create(J1_mech,n+1,n+1,"pair/spin/exchange:J1_mech"); - memory->create(J2,n+1,n+1,"pair/spin/exchange:J2"); + memory->create(J2,n+1,n+1,"pair/spin/exchange:J2"); memory->create(J3,n+1,n+1,"pair/spin/exchange:J3"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cutsq,n+1,n+1,"pair:cutsq"); } @@ -444,7 +444,7 @@ void PairSpinExchange::allocate() void PairSpinExchange::write_restart(FILE *fp) { write_restart_settings(fp); - + int i,j; for (i = 1; i <= atom->ntypes; i++) { for (j = i; j <= atom->ntypes; j++) { @@ -494,7 +494,7 @@ void PairSpinExchange::read_restart(FILE *fp) } } - + /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ @@ -519,6 +519,6 @@ void PairSpinExchange::read_restart_settings(FILE *fp) } MPI_Bcast(&cut_spin_exchange_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h index 89b35c1bd8..b524a513eb 100755 --- a/src/SPIN/pair_spin_exchange.h +++ b/src/SPIN/pair_spin_exchange.h @@ -34,12 +34,12 @@ class PairSpinExchange : public PairSpin { double init_one(int, int); void *extract(const char *, int &); - void compute(int, int); + void compute(int, int); void compute_single_pair(int, double *); void compute_exchange(int, int, double, double *, double *); void compute_exchange_mech(int, int, double, double *, double *, double *, double *); - + void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -49,7 +49,7 @@ class PairSpinExchange : public PairSpin { protected: double **J1_mag; // exchange coeffs in eV - double **J1_mech; // mech exchange coeffs in + double **J1_mech; // mech exchange coeffs in double **J2, **J3; // J1 in eV, J2 adim, J3 in Ang double **cut_spin_exchange; // cutoff distance exchange diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index 7b6fd32333..b8ef9db609 100755 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -14,10 +14,10 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) - + Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ @@ -47,7 +47,7 @@ using namespace MathConst; /* ---------------------------------------------------------------------- */ PairSpinMagelec::PairSpinMagelec(LAMMPS *lmp) : PairSpin(lmp), -lockfixnvespin(NULL) +lockfixnvespin(NULL) { single_enable = 0; no_virial_fdotr_compute = 1; @@ -81,9 +81,9 @@ void PairSpinMagelec::settings(int narg, char **arg) if (strcmp(update->unit_style,"metal") != 0) error->all(FLERR,"Spin simulations require metal unit style"); - + cut_spin_magelec_global = force->numeric(FLERR,arg[0]); - + // reset cutoffs that have been explicitly set if (allocated) { @@ -94,7 +94,7 @@ void PairSpinMagelec::settings(int narg, char **arg) cut_spin_magelec[i][j] = cut_spin_magelec_global; } } - + } /* ---------------------------------------------------------------------- @@ -105,27 +105,27 @@ void PairSpinMagelec::coeff(int narg, char **arg) { if (!allocated) allocate(); - // check if args correct - + // check if args correct + if (strcmp(arg[2],"magelec") != 0) error->all(FLERR,"Incorrect args in pair_style command"); if (narg != 8) error->all(FLERR,"Incorrect args in pair_style command"); - + int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - + const double rij = force->numeric(FLERR,arg[3]); const double magelec = (force->numeric(FLERR,arg[4])); - double mex = force->numeric(FLERR,arg[5]); - double mey = force->numeric(FLERR,arg[6]); - double mez = force->numeric(FLERR,arg[7]); + double mex = force->numeric(FLERR,arg[5]); + double mey = force->numeric(FLERR,arg[6]); + double mez = force->numeric(FLERR,arg[7]); double inorm = 1.0/(mex*mex+mey*mey+mez*mez); - mex *= inorm; - mey *= inorm; - mez *= inorm; + mex *= inorm; + mey *= inorm; + mez *= inorm; int count = 0; for (int i = ilo; i <= ihi; i++) { @@ -140,7 +140,7 @@ void PairSpinMagelec::coeff(int narg, char **arg) count++; } } - if (count == 0) + if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); } @@ -155,7 +155,7 @@ void PairSpinMagelec::init_style() error->all(FLERR,"Pair spin requires atom/spin style"); // need a full neighbor list - + int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; @@ -169,7 +169,7 @@ void PairSpinMagelec::init_style() } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); - + // get the lattice_flag from nve/spin for (int i = 0; i < modify->nfix; i++) { @@ -187,7 +187,7 @@ void PairSpinMagelec::init_style() double PairSpinMagelec::init_one(int i, int j) { - + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); return cut_spin_magelec_global; @@ -209,27 +209,27 @@ void *PairSpinMagelec::extract(const char *str, int &dim) void PairSpinMagelec::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype; + int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl, ecoul; double xi[3], rij[3], eij[3]; double spi[3], spj[3]; double fi[3], fmi[3]; double local_cut2; double rsq, inorm; - int *ilist,*jlist,*numneigh,**firstneigh; + int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - + double **x = atom->x; double **f = atom->f; double **fm = atom->fm; double **sp = atom->sp; - int *type = atom->type; - int nlocal = atom->nlocal; + int *type = atom->type; + int nlocal = atom->nlocal; int newton_pair = force->newton_pair; - + inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; @@ -243,14 +243,14 @@ void PairSpinMagelec::compute(int eflag, int vflag) itype = type[i]; jlist = firstneigh[i]; - jnum = numneigh[i]; + jnum = numneigh[i]; xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; spi[2] = sp[i][2]; - + // loop on neighbors for (jj = 0; jj < jnum; jj++) { @@ -258,19 +258,19 @@ void PairSpinMagelec::compute(int eflag, int vflag) j &= NEIGHMASK; jtype = type[j]; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; evdwl = 0.0; fi[0] = fi[1] = fi[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; - + rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); eij[0] = inorm*rij[0]; eij[1] = inorm*rij[1]; @@ -287,19 +287,19 @@ void PairSpinMagelec::compute(int eflag, int vflag) } } - f[i][0] += fi[0]; - f[i][1] += fi[1]; + f[i][0] += fi[0]; + f[i][1] += fi[1]; f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; f[j][2] -= fi[2]; } - + if (eflag) { evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); evdwl *= hbar; @@ -308,15 +308,15 @@ void PairSpinMagelec::compute(int eflag, int vflag) if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } - } + } if (vflag_fdotr) virial_fdotr_compute(); - + } /* ---------------------------------------------------------------------- */ -void PairSpinMagelec::compute_single_pair(int ii, double fmi[3]) +void PairSpinMagelec::compute_single_pair(int ii, double fmi[3]) { int *type = atom->type; double **x = atom->x; @@ -343,7 +343,7 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3]) xi[2] = x[i][2]; eij[0] = eij[1] = eij[2] = 0.0; - + jlist = firstneigh[i]; jnum = numneigh[i]; @@ -376,36 +376,36 @@ void PairSpinMagelec::compute_single_pair(int ii, double fmi[3]) /* ---------------------------------------------------------------------- */ -void PairSpinMagelec::compute_magelec(int i, int j, double rsq, double eij[3], double fmi[3], double spj[3]) +void PairSpinMagelec::compute_magelec(int i, int j, double rsq, double eij[3], double fmi[3], double spj[3]) { - int *type = atom->type; + int *type = atom->type; int itype, jtype; itype = type[i]; jtype = type[j]; - - double local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype]; - + + double local_cut2 = cut_spin_magelec[itype][jtype]*cut_spin_magelec[itype][jtype]; + if (rsq <= local_cut2) { double meix,meiy,meiz; double rx, ry, rz; double vx, vy, vz; - + rx = eij[0]; - ry = eij[1]; - rz = eij[2]; - + ry = eij[1]; + rz = eij[2]; + vx = v_mex[itype][jtype]; vy = v_mey[itype][jtype]; vz = v_mez[itype][jtype]; - - meix = vy*rz - vz*ry; - meiy = vz*rx - vx*rz; - meiz = vx*ry - vy*rx; - - meix *= ME[itype][jtype]; - meiy *= ME[itype][jtype]; - meiz *= ME[itype][jtype]; - + + meix = vy*rz - vz*ry; + meiy = vz*rx - vx*rz; + meiz = vx*ry - vy*rx; + + meix *= ME[itype][jtype]; + meiy *= ME[itype][jtype]; + meiz *= ME[itype][jtype]; + fmi[0] += spj[1]*meiz - spj[2]*meiy; fmi[1] += spj[2]*meix - spj[0]*meiz; fmi[2] += spj[0]*meiy - spj[1]*meix; @@ -416,7 +416,7 @@ void PairSpinMagelec::compute_magelec(int i, int j, double rsq, double eij[3], d void PairSpinMagelec::compute_magelec_mech(int i, int j, double fi[3], double spi[3], double spj[3]) { - int *type = atom->type; + int *type = atom->type; int itype, jtype; itype = type[i]; jtype = type[j]; @@ -432,16 +432,16 @@ void PairSpinMagelec::compute_magelec_mech(int i, int j, double fi[3], double sp meiy = spi[2]*spi[0] - spi[0]*spj[2]; meiz = spi[0]*spi[1] - spi[1]*spj[0]; - meix *= ME_mech[itype][jtype]; - meiy *= ME_mech[itype][jtype]; - meiz *= ME_mech[itype][jtype]; + meix *= ME_mech[itype][jtype]; + meiy *= ME_mech[itype][jtype]; + meiz *= ME_mech[itype][jtype]; fi[0] = meiy*vz - meiz*vy; fi[1] = meiz*vx - meix*vz; fi[2] = meix*vy - meiy*vx; } - + /* ---------------------------------------------------------------------- allocate all arrays ------------------------------------------------------------------------- */ @@ -455,14 +455,14 @@ void PairSpinMagelec::allocate() for (int i = 1; i <= n; i++) for (int j = i; j <= n; j++) setflag[i][j] = 0; - + memory->create(cut_spin_magelec,n+1,n+1,"pair/spin/me:cut_spin_magelec"); memory->create(ME,n+1,n+1,"pair/spin/me:ME"); memory->create(ME_mech,n+1,n+1,"pair/spin/me:ME_mech"); memory->create(v_mex,n+1,n+1,"pair/spin/me:ME_vector_x"); memory->create(v_mey,n+1,n+1,"pair/spin/me:ME_vector_y"); memory->create(v_mez,n+1,n+1,"pair/spin/me:ME_vector_z"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); + memory->create(cutsq,n+1,n+1,"pair:cutsq"); } /* ---------------------------------------------------------------------- @@ -472,7 +472,7 @@ void PairSpinMagelec::allocate() void PairSpinMagelec::write_restart(FILE *fp) { write_restart_settings(fp); - + int i,j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { @@ -545,5 +545,5 @@ void PairSpinMagelec::read_restart_settings(FILE *fp) } MPI_Bcast(&cut_spin_magelec_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h index bc1e3a6296..ce13476271 100755 --- a/src/SPIN/pair_spin_magelec.h +++ b/src/SPIN/pair_spin_magelec.h @@ -37,20 +37,20 @@ class PairSpinMagelec : public PairSpin { void compute(int, int); void compute_single_pair(int, double *); - void compute_magelec(int, int, double, double *, double *, double *); - void compute_magelec_mech(int, int, double *, double *, double *); - + void compute_magelec(int, int, double, double *, double *, double *); + void compute_magelec_mech(int, int, double *, double *, double *); + void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); void read_restart_settings(FILE *); - + double cut_spin_magelec_global; // global me cutoff protected: double **ME, **ME_mech; // magelec coeff in eV double **v_mex, **v_mey, **v_mez; // magelec direction - double **cut_spin_magelec; // magelec cutoff distance + double **cut_spin_magelec; // magelec cutoff distance int lattice_flag; // flag for mech force computation class FixNVESpin *lockfixnvespin; // ptr to FixNVESpin for setups diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 36deab81f1..0160d8a69b 100755 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -14,10 +14,10 @@ /* ------------------------------------------------------------------------ Contributing authors: Julien Tranchida (SNL) Aidan Thompson (SNL) - + Please cite the related publication: - Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). - Massively parallel symplectic algorithm for coupled magnetic spin dynamics + Tranchida, J., Plimpton, S. J., Thibaudeau, P., & Thompson, A. P. (2018). + Massively parallel symplectic algorithm for coupled magnetic spin dynamics and molecular dynamics. arXiv preprint arXiv:1801.10233. ------------------------------------------------------------------------- */ @@ -65,11 +65,11 @@ PairSpinNeel::~PairSpinNeel() memory->destroy(g1); memory->destroy(g1_mech); memory->destroy(g2); - memory->destroy(g3); + memory->destroy(g3); memory->destroy(q1); memory->destroy(q1_mech); memory->destroy(q2); - memory->destroy(q3); + memory->destroy(q3); memory->destroy(cutsq); // to be deleted } } @@ -85,9 +85,9 @@ void PairSpinNeel::settings(int narg, char **arg) if (strcmp(update->unit_style,"metal") != 0) error->all(FLERR,"Spin simulations require metal unit style"); - + cut_spin_neel_global = force->numeric(FLERR,arg[0]); - + // reset cutoffs that have been explicitly set if (allocated) { @@ -100,7 +100,7 @@ void PairSpinNeel::settings(int narg, char **arg) } } } - + } /* ---------------------------------------------------------------------- @@ -110,30 +110,30 @@ void PairSpinNeel::settings(int narg, char **arg) void PairSpinNeel::coeff(int narg, char **arg) { if (!allocated) allocate(); - - // check if args correct + + // check if args correct if (strcmp(arg[2],"neel") != 0) error->all(FLERR,"Incorrect args in pair_style command"); if (narg != 10) error->all(FLERR,"Incorrect args in pair_style command"); - + int ilo,ihi,jlo,jhi; force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - + const double rij = force->numeric(FLERR,arg[3]); const double k1 = force->numeric(FLERR,arg[4]); - const double k2 = force->numeric(FLERR,arg[5]); - const double k3 = force->numeric(FLERR,arg[6]); + const double k2 = force->numeric(FLERR,arg[5]); + const double k3 = force->numeric(FLERR,arg[6]); const double l1 = force->numeric(FLERR,arg[7]); - const double l2 = force->numeric(FLERR,arg[8]); - const double l3 = force->numeric(FLERR,arg[9]); - + const double l2 = force->numeric(FLERR,arg[8]); + const double l3 = force->numeric(FLERR,arg[9]); + int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_spin_neel[i][j] = rij; + cut_spin_neel[i][j] = rij; g1[i][j] = k1/hbar; q1[i][j] = l1/hbar; g1_mech[i][j] = k1; @@ -146,8 +146,8 @@ void PairSpinNeel::coeff(int narg, char **arg) count++; } } - if (count == 0) - error->all(FLERR,"Incorrect args in pair_style command"); + if (count == 0) + error->all(FLERR,"Incorrect args in pair_style command"); } @@ -160,8 +160,8 @@ void PairSpinNeel::init_style() if (!atom->sp_flag) error->all(FLERR,"Pair spin requires atom/spin style"); - // need a full neighbor list - + // need a full neighbor list + int irequest = neighbor->request(this,instance_me); neighbor->requests[irequest]->half = 0; neighbor->requests[irequest]->full = 1; @@ -175,7 +175,7 @@ void PairSpinNeel::init_style() } if (ifix == modify->nfix) error->all(FLERR,"pair/spin style requires nve/spin"); - + // get the lattice_flag from nve/spin for (int i = 0; i < modify->nfix; i++) { @@ -193,7 +193,7 @@ void PairSpinNeel::init_style() double PairSpinNeel::init_one(int i, int j) { - + if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); return cut_spin_neel_global; @@ -214,27 +214,27 @@ void *PairSpinNeel::extract(const char *str, int &dim) void PairSpinNeel::compute(int eflag, int vflag) { - int i,j,ii,jj,inum,jnum,itype,jtype; + int i,j,ii,jj,inum,jnum,itype,jtype; double evdwl,ecoul; double xi[3], rij[3], eij[3]; double spi[3], spj[3]; double fi[3], fmi[3]; double local_cut2; double rsq, inorm; - int *ilist,*jlist,*numneigh,**firstneigh; + int *ilist,*jlist,*numneigh,**firstneigh; evdwl = ecoul = 0.0; if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; - + double **x = atom->x; double **f = atom->f; double **fm = atom->fm; double **sp = atom->sp; - int *type = atom->type; - int nlocal = atom->nlocal; + int *type = atom->type; + int nlocal = atom->nlocal; int newton_pair = force->newton_pair; - + inum = list->inum; ilist = list->ilist; numneigh = list->numneigh; @@ -248,34 +248,34 @@ void PairSpinNeel::compute(int eflag, int vflag) itype = type[i]; jlist = firstneigh[i]; - jnum = numneigh[i]; + jnum = numneigh[i]; xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; + spi[0] = sp[i][0]; + spi[1] = sp[i][1]; spi[2] = sp[i][2]; - + // loop on neighbors for (jj = 0; jj < jnum; jj++) { j = jlist[jj]; j &= NEIGHMASK; - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; + spj[0] = sp[j][0]; + spj[1] = sp[j][1]; + spj[2] = sp[j][2]; evdwl = 0.0; fi[0] = fi[1] = fi[2] = 0.0; fmi[0] = fmi[1] = fmi[2] = 0.0; rij[0] = rij[1] = rij[2] = 0.0; - + rij[0] = x[j][0] - xi[0]; rij[1] = x[j][1] - xi[1]; rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; + rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; inorm = 1.0/sqrt(rsq); eij[0] = rij[0]*inorm; eij[1] = rij[1]*inorm; @@ -294,17 +294,17 @@ void PairSpinNeel::compute(int eflag, int vflag) compute_neel_mech(i,j,rsq,eij,fi,spi,spj); } } - - f[i][0] += fi[0]; - f[i][1] += fi[1]; + + f[i][0] += fi[0]; + f[i][1] += fi[1]; f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; f[j][2] -= fi[2]; } @@ -316,15 +316,15 @@ void PairSpinNeel::compute(int eflag, int vflag) if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } - } + } if (vflag_fdotr) virial_fdotr_compute(); - + } /* ---------------------------------------------------------------------- */ -void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) +void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) { int *type = atom->type; double **x = atom->x; @@ -349,13 +349,13 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) spi[0] = sp[i][0]; spi[1] = sp[i][1]; spi[2] = sp[i][2]; - + xi[0] = x[i][0]; xi[1] = x[i][1]; xi[2] = x[i][2]; - + eij[0] = eij[1] = eij[2] = 0.0; - + jlist = firstneigh[i]; jnum = numneigh[i]; @@ -391,7 +391,7 @@ void PairSpinNeel::compute_single_pair(int ii, double fmi[3]) void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double fmi[3], double spi[3], double spj[3]) { - int *type = atom->type; + int *type = atom->type; int itype, jtype; itype = type[i]; jtype = type[j]; @@ -402,8 +402,8 @@ void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double double pq2x, pq2y, pq2z; // pseudo-dipolar component - - ra = rsq/g3[itype][jtype]/g3[itype][jtype]; + + ra = rsq/g3[itype][jtype]/g3[itype][jtype]; gij = 4.0*g1[itype][jtype]*ra; gij *= (1.0-g2[itype][jtype]*ra); gij *= exp(-ra); @@ -412,7 +412,7 @@ void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double double scalar_eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2]; double scalar_si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; - double gij_eij_sj = gij*scalar_eij_sj; + double gij_eij_sj = gij*scalar_eij_sj; double gij_3 = gij/3.0; pdx = gij_eij_sj*eij[0] - gij_3*spj[0]; pdy = gij_eij_sj*eij[1] - gij_3*spj[1]; @@ -460,11 +460,11 @@ void PairSpinNeel::compute_neel(int i, int j, double rsq, double eij[3], double void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], double fi[3], double spi[3], double spj[3]) { - int *type = atom->type; + int *type = atom->type; int itype, jtype; itype = type[i]; jtype = type[j]; - + double g_mech, gij, dgij; double q_mech, q1ij, dq1ij; double q2ij, dq2ij; @@ -480,11 +480,11 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do double scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; // pseudo-dipolar component - - g_mech = g1_mech[itype][jtype]; + + g_mech = g1_mech[itype][jtype]; ig3 = 1.0/(g3[itype][jtype]*g3[itype][jtype]); - ra = rsq*ig3; + ra = rsq*ig3; rr = drij*ig3; gij = 4.0*g_mech*ra; @@ -503,18 +503,18 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do pdz = -(pdt1*eij[2] + pdt2*spi[2] + pdt3*spj[2]); // pseudo-quadrupolar component - - q_mech = q1_mech[itype][jtype]; + + q_mech = q1_mech[itype][jtype]; iq3 = 1.0/(q3[itype][jtype]*q3[itype][jtype]); - ra = rsq*iq3; + ra = rsq*iq3; rr = drij*iq3; q1ij = 4.0*q_mech*ra; q1ij *= (1.0-q2[itype][jtype]*ra); q1ij *= exp(-ra); q2ij = -2.0*q1ij/9.0; - + dq1ij = 1.0-ra-q2[itype][jtype]*ra*(2.0-ra); dq1ij *= 8.0*q_mech*rr*exp(-ra); dq2ij = -2.0*dq1ij/9.0; @@ -525,13 +525,13 @@ void PairSpinNeel::compute_neel_mech(int i, int j, double rsq, double eij[3], do double pqt2 = scalar_eij_sj_2 - scalar_si_sj/3.0; pq1x = dq1ij * pqt1 * pqt2 * eij[0]; pq1y = dq1ij * pqt1 * pqt2 * eij[1]; - pq1z = dq1ij * pqt1 * pqt2 * eij[2]; + pq1z = dq1ij * pqt1 * pqt2 * eij[2]; double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; double scalar_si_sj_2 = scalar_si_sj*scalar_si_sj; -/* double pqt3 = 2.0*scalar_eij_si*scalar_eij_sj_3/drij; - double pqt4 = 2.0*scalar_eij_sj*scalar_eij_si_3/drij; +/* double pqt3 = 2.0*scalar_eij_si*scalar_eij_sj_3/drij; + double pqt4 = 2.0*scalar_eij_sj*scalar_eij_si_3/drij; double pqt5 = -2.0*scalar_si_sj*scalar_eij_si/(3.0*drij); double pqt6 = -2.0*scalar_si_sj*scalar_eij_sj/(3.0*drij); // pq1x += q1ij*(spi[0]*(pqt3+pqt6) + spj[0]*(pqt4+)); @@ -600,21 +600,21 @@ void PairSpinNeel::allocate() for (int i = 1; i <= n; i++) for (int j = i; j <= n; j++) setflag[i][j] = 0; - + memory->create(cut_spin_neel,n+1,n+1,"pair/spin/soc/neel:cut_spin_neel"); memory->create(g1,n+1,n+1,"pair/spin/soc/neel:g1"); memory->create(g1_mech,n+1,n+1,"pair/spin/soc/neel:g1_mech"); - memory->create(g2,n+1,n+1,"pair/spin/soc/neel:g2"); + memory->create(g2,n+1,n+1,"pair/spin/soc/neel:g2"); memory->create(g3,n+1,n+1,"pair/spin/soc/neel:g3"); memory->create(q1,n+1,n+1,"pair/spin/soc/neel:q1"); memory->create(q1_mech,n+1,n+1,"pair/spin/soc/neel:q1_mech"); - memory->create(q2,n+1,n+1,"pair/spin/soc/neel:q2"); + memory->create(q2,n+1,n+1,"pair/spin/soc/neel:q2"); memory->create(q3,n+1,n+1,"pair/spin/soc/neel:q3"); - - memory->create(cutsq,n+1,n+1,"pair/spin/soc/neel:cutsq"); - + + memory->create(cutsq,n+1,n+1,"pair/spin/soc/neel:cutsq"); + } @@ -625,7 +625,7 @@ void PairSpinNeel::allocate() void PairSpinNeel::write_restart(FILE *fp) { write_restart_settings(fp); - + int i,j; for (i = 1; i <= atom->ntypes; i++) for (j = i; j <= atom->ntypes; j++) { @@ -710,5 +710,5 @@ void PairSpinNeel::read_restart_settings(FILE *fp) } MPI_Bcast(&cut_spin_neel_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); + MPI_Bcast(&mix_flag,1,MPI_INT,0,world); } diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h index e1973d35b6..934d4a93ad 100755 --- a/src/SPIN/pair_spin_neel.h +++ b/src/SPIN/pair_spin_neel.h @@ -34,12 +34,12 @@ class PairSpinNeel : public PairSpin { double init_one(int, int); void *extract(const char *, int &); - void compute(int, int); + void compute(int, int); void compute_single_pair(int, double *); void compute_neel(int, int, double, double *, double *, double *, double *); void compute_neel_mech(int, int, double, double *, double *, double *, double *); - + void write_restart(FILE *); void read_restart(FILE *); void write_restart_settings(FILE *); @@ -50,7 +50,7 @@ class PairSpinNeel : public PairSpin { protected: // pseudo-dipolar and pseudo-quadrupolar coeff. - + double **g1, **g1_mech; // exchange coeffs gij double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang double **q1, **q1_mech; // exchange coeffs qij diff --git a/src/atom.cpp b/src/atom.cpp index a8e0d1556d..cf4d20a71e 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -507,6 +507,7 @@ AtomVec *Atom::new_avec(const char *style, int trysuffix, int &sflag) AtomVecCreator avec_creator = (*avec_map)[style]; return avec_creator(lmp); } + error->all(FLERR,"Unknown atom style"); return NULL; } From 7c7a80b31ad692b361fa40ece05442ed13fec06b Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 17:59:22 -0400 Subject: [PATCH 089/158] restore deleted file --- doc/utils/txt2html/README.html | 237 +++++++++++++++++++++++++++++++++ 1 file changed, 237 insertions(+) create mode 100644 doc/utils/txt2html/README.html diff --git a/doc/utils/txt2html/README.html b/doc/utils/txt2html/README.html new file mode 100644 index 0000000000..b92214425e --- /dev/null +++ b/doc/utils/txt2html/README.html @@ -0,0 +1,237 @@ + +

txt2html - a text to HTML conversion tool +

+

txt2html is a simple tool for converting text files into HTML files. +Text files can contain simple formatting and mark-up commands that +txt2html converts into HTML. +

+

txt2html was written by Steve Plimpton. I use it for +documentation and WWW pages. Anna Reese added the table +formatting options. +

+

See the example.txt and example.html +files in the txt2html directory for examples of what all the +formatting commands and mark-up syntax end up looking like in HTML. +

+ + + + + + +
+ +

Syntax: +

+
txt2html file +
read from text file, write HTML to standard output +
txt2html file1 file2 file3 ... +
read each argument as text file, write one HTML file per argument +
+

Input files are first opened with the specified name. If that fails, +a ".txt" suffix is added. Output files are created with an ".html" +suffix, which is either added or replaces the ".txt" suffix. +

+
+ +

Compiling: +

+

The source for txt2html is a single C++ file. Compile it by typing: +

+
g++ -o txt2html txt2html.cpp 
+
+
+ +

How the tool works: +

+

txt2html reads a text file, one paragraph at a time. A paragraph +ends with: +

+
  • a blank line +
  • a line whose final word starts with ":" (a format string) +
  • the end of the file +
+

Any line in the paragraph which ends with "\" is concatenated to the +following line by removing the "\" character and following newline. +This can be useful for some of the formatting commands described below +that operate on individual lines in the paragraph. +

+

If a paragraph starts with a "<" character and ends with a ">" +character, it is treated as raw HTML and is written directly into the +output file. +

+

If a paragraph does not end with a format string, then it is +surrounded with HTML paragraph markers (<P> and </P>), +mark-up is performed, and the paragraph is written to the +output file. +

+

If the paragraph ends with a format string, then formatting +is performed, mark-up is performed, and the paragraph is +written to the output file. +

+
+ +Formatting: + +

A format string is the last word of a paragraph if it starts with a +":" character. A format string contains one or more comma-separated +commands, like ":ulb,l" or ":c,h3". Note that a format string cannot +contain spaces, else it would not be the last word. An individual +command can have 0 or more arguments: +

+
  • b or line() = 0 arguments +
  • image(file) = 1 argument +
  • link(alias,value) = 2 or more comma-separated arguments +
+

Format commands add HTML markers at the beginning or end of the +paragraph and individual lines. Commands are processed in the order +they appear in the format string. Thus if two commands add HTML +markers to the beginning of the paragraph, the 2nd command's marker +will appear 2nd. The reverse is true at the end of the paragraph; the +2nd command's marker will appear 1st. Some comands, like line or +image make most sense if used as stand-alone commands without an +accompanying paragraph. +

+

Commands that format the entire paragraph: +

+
  • p --> surround the paragraph with <P> </P> +
  • b --> put <BR> at the end of the paragraph +
  • pre --> surround the paragraph with <PRE> </PRE> +
  • c --> surround the paragraph with <CENTER> </CENTER> +
  • h1,h2,h3,h4,h5,h6 --> surround the paragraph with <H1> </H1>, etc +
+

Commands that format the lines of the paragraph as a list: +

+
  • ul --> surround the paragraph with <UL> </UL>, put <LI> at start of every line +
  • ol --> surround the paragraph with <OL> </OL>, put <LI> at start of every line +
  • dl --> surround the paragraph with <DL> </DL>, alternate <DT> and <DD> at start of every line +
+

Commands that treat the paragraph as one entry in a list: +

+
  • l --> put <LI> at the beginning of the paragraph +
  • dt --> put <DT> at the beginning of the paragraph +
  • dd --> put <DD> at the beginning of the paragraph +
  • ulb --> put <UL> at the beginning of the paragraph +
  • ule --> put </UL> at the end of the paragraph +
  • olb --> put <OL> at the beginning of the paragraph +
  • ole --> put </OL> at the end of the paragraph +
  • dlb --> put <DL> at the beginning of the paragraph +
  • dle --> put </DL> at the end of the paragraph +
+

Commands applied to each line of the paragraph: +

+
  • all(p) --> surround each line with <P> </P> +
  • all(c) --> surround each line with <CENTER> </CENTER> +
  • all(b) --> append a <BR> to each line +
  • all(l) --> prepend a <LI> to each line +
+

Special commands (all HTML is inserted at beginning of paragraph): +

+
  • line --> insert a horizontal line = <HR> +
  • image(file) --> insert an image = <IMG SRC = "file"> +
  • image(file,link) --> insert an image that when clicked on goes to link +
  • link(name) --> insert a named link that can be referred to elsewhere (see mark-up) = <A NAME = "name"></A> +
  • link(alias,value) --> define a link alias that can be used elsewhere in this file (see mark-up) +
+

Table command: +

+
  • tb(c=3,b=5,w=100%,a=c) --> format the paragraph as a table +
+

Arguments within tb() can appear in any order and are all optional, +since they each have default values. +

+
  • c=N --> Make an N-column table. Treat the paragraph as one + long list of entries (separated by the separator character) and put + them into N columns one after the other. If N = 0, treat each line + of the paragraph as one row of the table with as many columns as + there are maximum entries in any line. Default is c=0. + +
  • s=: --> Use the character string following the equal sign as + the separator between entries. Default separator is a comma "," which + you cannot specify directly since the comma delimits the tb() arguments + +
  • b=N --> Create a border N pixels wide. If N is 0, there is no + border between or outside the cells. If N is 1, there is a minimal + border between and outside all cells. For N > 1, the border between + cells does not change but the outside border gets wider. Default is + b=1. + +
  • w=N or w=N% --> The first form makes each cell of the table at + least N pixels wide. The second form makes the entire table take up + N% of the width of the browser window. Default is w=0 which means + each cell will be just as wide as the text it contains. + +
  • a=X --> Align the entire table at the left, center, or right of the + browser window, for X = "l", "c", or "r". Default is a=c. + +
  • ea=X --> Align the text in each entry at the left, center, or + right of its cell, for X = "l", "c", or "r". Default is browser's + default (typically left). + +
  • eva=X --> Vertically align the text in each entry at the + top, middle, baseline, or bottom of its cell, for X = "t", "m", "ba", + or "bo". Default is browser's default (typically middle). + +
  • cwM=N or cwM=N% --> The first form makes column M be at least + N pixels wide. The second form makes column M take up N% of the + width of the browser window. This setting overrides the "w" + argument for column M. Only one column per table can be tweaked + with this argument. Default is no settings for any column. + +
  • caM=X --> Align the text in each entry of column M at the left, + center, or right of its cell, for X = "l", "c", or "r". This + setting overrides the "ea" argument for column M. Only one column + per table can be tweaked with this argument. Default is no settings + for any column. + +
  • cvaM=X --> Vertically align the text in each entry of column m + at the top, middle, baseline, or bottom of its cell, for X = "t", + "m", "ba", or "bo". This setting overrides the "eva" argument for + column M. Only one column per table can be tweaked with this + argument. Default is no settings for any column. +
+
+ +Mark-up: + +

The text of the paragraph is scanned for special mark-up characters +which are converted into HTML. +

+

Bold and italic characters: +

+
  • "[" (left brace) --> turn-on bold by inserting a <B> +
  • "]" (right brace) --> turn-off bold by inserting a </B> +
  • "{" (left bracket) --> turn-on italics by inserting a <I> +
  • "}" (right bracket) --> turn-off italics by + inserting a </I>
+ +

If a backspace '\' precedes any of the bold/italic mark-up characters, +then mark-up is not performed; the mark-up character is simply left in +the text. +

+

Links are inserted by enclosing a section of text in double quotes, +and appending an underscore to the ending quote, followed by the link. +The link ends when whitespace is found, except that trailing +punctuation characters (comma, period, semi-colon, colon, question +mark, exclamation point, parenthesis) are not considered part of the +link. +

+

A link of the form "text"_link becomes <A HREF = +"link">text</A> in the HTML output. The only exception is if +"link" is defined elsewhere in the file as an alias (see the link +command above). In that case, the value is used instead of the alias +name.

+ +

With these rules, links can take several forms. +

+
  • "This links"_#abc to another part of this file which is +labeled with a :link(abc) command.
    +
  • "This links"_other.html to another file named other.html.
    +
  • "This links"_other.html#abc to another file which has an "abc" +location defined internally.
    +
  • "This links"_http://www.google.com to a WWW site.
    +
  • "This"_M12 could be used in place of any of the above forms. It +requires an alias like :link(M12,http://www.google.com) to be defined +elsewhere in the file.
+ + From 4f8d1893e9e4fddb2bc0de01b76a27acccd8b9b9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 18:01:28 -0400 Subject: [PATCH 090/158] restore fix for formatting cleanup --- doc/src/Section_howto.txt | 1 - 1 file changed, 1 deletion(-) diff --git a/doc/src/Section_howto.txt b/doc/src/Section_howto.txt index 6ee2eecda9..9e6e9f8665 100644 --- a/doc/src/Section_howto.txt +++ b/doc/src/Section_howto.txt @@ -2838,7 +2838,6 @@ CS-Info # header of additional section :pre 4 2 5 3 6 3 -The interactions between the 7 4 8 4 (...) :pre From 93d6510d345f3483fab44530f056313593896f40 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 18:02:40 -0400 Subject: [PATCH 091/158] restore deleted file --- doc/src/Eqs/umbrella.jpg | Bin 0 -> 20442 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 doc/src/Eqs/umbrella.jpg diff --git a/doc/src/Eqs/umbrella.jpg b/doc/src/Eqs/umbrella.jpg new file mode 100644 index 0000000000000000000000000000000000000000..5783b54ea34556561221c695f878503a5d755c21 GIT binary patch literal 20442 zcmeI3c{r5c-^WLmQ5b7wH&OAe?CT7JNuk6LlC?C(Hf9VncCr;EyFv(2i7X*|$dWbt zzGq*@maRb^>bw4~@AZ2ge?0&B%r$f0bI<2|&N;91KHELlz1O?<6~J&^`I<6-jEoGR zy8i;~jf!2gBoJ^=VPPy@$kfdC9!dylixGA<#R-cFi3kJa6r6FUNHmH7zK61~!oql$ zO3Hb`R%S3>JxO&Db(|8)(n{6U9;NN7p@VcqBOzwI3i2o9oT1Jb90o-&1v_JGuz095 zjQ3}7=>GY^Wno_MPZt6j#tT2l6?|J=6Rc!wj{-{yi3lP^q(s0{qC%qL64KJrm%w5o zq9Vc~V#15s7l|Qk6CTDME4!wCr`Sc)njj{)lr0g-6<3;Rsf?Snxqy(|fiK1Q;*xK}LVt z@Abmq{>iW&SZ{V%8gNUm;c zW@Ya3Z^55}{>JKOLmX7|Kd%3849$>#BE&h^+x%=PGo&!e28BUk z3HW^-iVFV&qZtxvZflP*CCFQ0Of68t);N@fobX>)|7!t%6?K5E{mwRJ{Qpb%UqO#DITYL@Tt~PLMc`1*N9sDlbtnRdaz0Ym5w1fKIF$2|x{h!iiol_q zkJNR9>rey^<$R>BBV30fa46>^bsgb46oErIAF1mI*P#d;%K1oLN4O3};84y->N>)8 zC<2FaK2p~au0s(xl=G3gj&L1{z@eOv)OCdGPy`O;e59@;T!$iXDCZ+}9pO3@fkQbT zsp|;Wp$Htx`AA(yxDG|&P|io{I>L1*0*7)wQr8i#LlHQX^M6&>iN7BFKwyqNbreaf0T=30el)pT7pKc4M<0x(hon#oR*lQ9C0F_MuplI>Lk zIQO4x0URUW|M=5@$Ee82DJZG;f7N6Fkdc!gqoCOT4g?-Q4gefDQ&2KeF#(y+h*I;y zwOGVVPx9G$pJKfn_VV;uafzGRZAw>k?%Df9oZ}ae)JB^5R^SN^Pm_{!+n4tvviv=# zUs)bpW&B(IzhCVK(30=x#z@WxPyp=S^sTnNb$6(yEWvWdxXE00d}Iiy)fq#OwJN>| zbeL^<0+apGlSCVw)G->{)Er?hUXs8qIs$0`Rk-Fxc;C@L6i6n76oc;fqZc!9bJQg8G~Nl*5?jV#@8x@1jTywb-0soLz;Vg; zy9w7I0Wv51V}i|55ncg4cI^{a0|*jE6dIHYo`xNx+OWWm7CN!P!)dPs3ionKkIUkF zxI%H~A1qc4OnfH=$CrA9;+vjqBUA3bg$%-eyoD(48~ky&2$>K-HraJk0Ws+NvOpHy z%%(>Z@;)qO51_-jn{2zZqUHKyz(bZq0@DP2+(>=&6)W$!Q?|Pet|C4`kZia|+H-d_ z9Xq;j>MU-#B*$8)tPXMoZja}HCRj^@!h(@Cw@3ZyU&6mnd%LrbcE29YC|+{QSJTEn z@2I`xmzD&k5Gy`!W5XmG-P?)}o{_E^t$lzhx!(|Hu?OHW-mSruDo}9JgXGT9_6p*W zkRJuwyMtdq!`@Uv%LA2qPWgyEKvU-)U^{Wn$?rZ>xN2f5&qI_7qN>?9q$~EJOvUSW zPUCvQTf3SBwNa;sSvbMq{7a`9*kl%$?uc{R!&>pA_qZxx{cSTo&SA7PGG%ud1`D+# zWi6MW4Up+Fi;H;s`!Cqm*5CA3s`!Kj-RMqJd6A+1Yr4i;`(cPz9w#%iJJ+i#eZr8Oq?(!v( z#JVlh(Z@hMnx@!vXUa!(OIaa+)>C)*)S}Z+H-?WaZpC{YXugCXaQ;Y_6QxD7Uu5SX zUb5I8SEv92D>rGL*fpjP?Pj9IxAp)kAt`2@(v?dzUf(Y|xyr^vJw$VDm*E3Ee%vhC z-fv=3ry;_Upn4JkaQ~}sl(YG$H=m8JjfD#zGY}ZIRGP^*(r_7+)#diEx~K(%uZOU` zB@(^Z$!dE9#GL%(+2i&A#^2nl>zN-b^fxBKJSjNur@KSw@cM!k-s7NwOEAxE1syi& zDi!+vrldFHBj9h~y4u9;_&T0<%3h$s3ya81yXGfc*}j`FH}L%oPMBz<8m!W2{L8Fq z3u436a(x5dJwh`m%Eh(PV!LtU%a4s3t{qMDJpiqoklQBfyxkta{DQ`Cd|_=Hl~NTy z&4%Qg3px6$g)P0C%~HhK**4&%<;KcxFWQp`z#>`4gavC$gKtq8hqHcMS$LY#9-#F4 z@W{4UHMbD??Tl`<;qn5*Z_5NH$Mz23$5LW|OaWD4T*Ac($K!AlMY!PE2(F`=3O=h#M5t|w$+HEPMAwAK%9Y^TsMda#*2lEcoC+;; z#-T-Q_6wvI@$p48>wL(0oQJ(nyqAyRXgXPCj9~eh)OUEUaQhyOY4V<|th5v1$Nt@p zhxqO60nT=}jz=9&TV3#{pQo<@Axv9$?S0+z=PtsU%O>GUS}my`uJ;Pj(K_4Mm-;9+ zO;AAwRO_r{)+^~>9hAujRhi=)fbG5h|9CVy*fmr6d_ed6h4(1#OZU zKY_Qb{MmW<;K<|q;(-oaA)Vm2|2pM-kBQkp$lj1h!o=F=tnHelHg>{O}2b#PU>@oE0m-;?acHULP zd0>SlWb(#v(W*jb$2$C_VIkui%v1A#0oP6z3GAHJEH;m!_QlJh0XEBefW;71SF(gg zLR+`LL3)@x)aAT~y3(ZE>qz~{n(t@bilew*0*8MNwj!fap6W6oC03!s?Dp-)`|_I5 z#_Jpi#61S>RtB|?P^fsKH3#Dt_2M3TQk2V$*pm2CCoE)L;DP`(HMKnUW#J$uKOkV< zqqOIGG}X%GdN!K)wr?2scq8v#?iqQ0kYtz1huq!V4T<~`v+_><7|RJsR($lPWcpmU zzw}F|ra=NcKk=UcqgGNLu{=FhFJYYd)Fe+MIp8`qMl?P>IEi1PQAqT|-8G63cRzmy z_8On%%0|htA(yh@t2Uk5Dh2|-C5nn5*y!(y%d13XXR&?fDA`Ob`6GH1?nRiiiQUzASt*9Zy&A zaSSzqE#?>y?y_}fzcxR2KG)}m-Suon&3<=;D<6>j)8O)B{w(7iyfj<^j85G>D)yMj zM<1I_@z=F%K_2Q?NnHCJY;8<^UEA6S`KkUu2wlzKD}{ z+h1H<`6DJ=YSgc#!}vZcH4hKBk{@&_L1spbp1|^yf@u#x&n2N-QToJIa|NQIvyZTr=Iq9y(%g@v==k4Y zitnfoeAs<2`xWy(pIU9%gjhPfO0GQ3S@_inzFO#CjTZ9HSJKCsMKtOBFcv&3GrTHq z!GvS)_7OuA!u{!GqVDyu%Hh6KtOsA(0J1)(#uD8v~2-; zbE7+Mp{#q6Vxqw9Ua0hL_eYA8IzI1HFxmR1Jz8rfm`g*~C71a{G>O1RdJ2gFm%_ z?uj3#5qozqQCr{ABS2POUdU>S{$XZS+}7}>*s*$EG(0TRHVW2i`&746x3jHFOGial zO#l?&Y|_VvM`#*MO)&VD{!yK!C!BibAt=H44(09q?2jHpNjV`~~PGJ<T|=~-q^@85n`io*Vj-H`~*MlQ$_tAfZ`;}?^6N$ zVtM;b>!yqP_fVB;=rk`LM%F=Uu0B4op_P){7*6p;AC-(u@nt=~Tct45bQ@Q{X}M>T zdP0WOLRcPcJ`Mpl@vg8BGCaaPX(u?1E{CXDmcopyp59DR=`DbNqQ%R?s-!h&~%AAREfCZ#TBus{1n}v3~V$ z`sbQZ&Tdx3&JUwGji-KmY_H@TBwF=zZS7>(k%{N%S;wvJYB zYF%07G}f>mP7oQaVHlLIF9(2k`PFpQ_0&)5Udo7%aXfw|MvSvIyGjtRIs>PcbK1Rn zucNz9$f;oq)5*Bza8;>_BYrd)HfYxhdJPQ7GO;>w!A)Hq)6H&xo}x^1sec@CS^|;? 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Example of small rigid bodies are patchy nanoparticles, such as those -modeled in "this paper"_#Zhang3 by Sharon Glotzer's group, clumps of -granular particles, lipid molecules consiting of one or more point +modeled in "this paper"_#Zhang1 by Sharon Glotzer's group, clumps of +granular particles, lipid molecules consisting of one or more point dipoles connected to other spheroids or ellipsoids, irregular particles built from line segments (2d) or triangles (3d), and coarse-grain models of nano or colloidal particles consisting of a @@ -856,5 +856,5 @@ Martyna, Tuckerman, Tobias, Klein, Mol Phys, 87, 1117. [(Miller)] Miller, Eleftheriou, Pattnaik, Ndirango, and Newns, J Chem Phys, 116, 8649 (2002). -:link(Zhang3) +:link(Zhang1) [(Zhang)] Zhang, Glotzer, Nanoletters, 4, 1407-1413 (2004). diff --git a/doc/src/fix_thermal_conductivity.txt b/doc/src/fix_thermal_conductivity.txt index 17631ac7f5..0353c095b2 100644 --- a/doc/src/fix_thermal_conductivity.txt +++ b/doc/src/fix_thermal_conductivity.txt @@ -136,7 +136,7 @@ kinetic energy of atoms that are in constrained molecules, e.g. via "fix shake"_fix_shake.html or "fix rigid"_fix_rigid.html. This is because application of the constraints will alter the amount of transferred momentum. You should, however, be able to use flexible -molecules. See the "Zhang paper"_#Zhang1 for a discussion and results +molecules. See the "Zhang paper"_#Zhang2 for a discussion and results of this idea. When running a simulation with large, massive particles or molecules @@ -158,6 +158,6 @@ The option defaults are swap = 1. :link(Muller-Plathe1) [(Muller-Plathe)] Muller-Plathe, J Chem Phys, 106, 6082 (1997). -:link(Zhang1) +:link(Zhang2) [(Zhang)] Zhang, Lussetti, de Souza, Muller-Plathe, J Phys Chem B, 109, 15060-15067 (2005). diff --git a/doc/src/pair_gran.txt b/doc/src/pair_gran.txt index 93aab51e5c..d7e87af013 100644 --- a/doc/src/pair_gran.txt +++ b/doc/src/pair_gran.txt @@ -45,7 +45,7 @@ pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0 :pre The {gran} styles use the following formulas for the frictional force between two granular particles, as described in "(Brilliantov)"_#Brilliantov, "(Silbert)"_#Silbert, and -"(Zhang)"_#Zhang4, when the distance r between two particles of radii +"(Zhang)"_#Zhang3, when the distance r between two particles of radii Ri and Rj is less than their contact distance d = Ri + Rj. There is no force between the particles when r > d. @@ -115,7 +115,7 @@ gamma_t is in units of (1/(time*distance)). Note that in the Hookean case, Kn can be thought of as a linear spring constant with units of force/distance. In the Hertzian case, Kn is like a non-linear spring constant with units of force/area or -pressure, and as shown in the "(Zhang)"_#Zhang4 paper, Kn = 4G / +pressure, and as shown in the "(Zhang)"_#Zhang3 paper, Kn = 4G / (3(1-nu)) where nu = the Poisson ratio, G = shear modulus = E / (2(1+nu)), and E = Young's modulus. Similarly, Kt = 4G / (2-nu). (NOTE: in an earlier version of the manual, we incorrectly stated that @@ -267,5 +267,5 @@ p 5382-5392 (1996). [(Silbert)] Silbert, Ertas, Grest, Halsey, Levine, Plimpton, Phys Rev E, 64, p 051302 (2001). -:link(Zhang4) +:link(Zhang3) [(Zhang)] Zhang and Makse, Phys Rev E, 72, p 011301 (2005). From 605b4dca22bb01b6283db4c0a253c9f69f6ea765 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 18:09:59 -0400 Subject: [PATCH 093/158] fix overlooked merge conflict --- doc/src/pair_meam_spline.txt | 4 ---- 1 file changed, 4 deletions(-) diff --git a/doc/src/pair_meam_spline.txt b/doc/src/pair_meam_spline.txt index 086854a0eb..6653b397a0 100644 --- a/doc/src/pair_meam_spline.txt +++ b/doc/src/pair_meam_spline.txt @@ -164,9 +164,5 @@ for more info. Kress, Modelling Simulation Materials Science Engineering, 8, 825 (2000). -<<<<<<< HEAD :link(Zhang4) -======= -:link(Zhang2) ->>>>>>> Documentation V1 [(Zhang)] Zhang and Trinkle, Computational Materials Science, 124, 204-210 (2016). From d4861e71d29418e51fb896f9386fe8701f64aa29 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 18:36:30 -0400 Subject: [PATCH 094/158] integrate SPIN package into documentation, fix links and make it consistent --- doc/src/Section_commands.txt | 8 ++++++++ doc/src/computes.txt | 1 + doc/src/fix_langevin_spin.txt | 17 ++++++++-------- doc/src/fixes.txt | 3 +++ doc/src/lammps.book | 8 ++++++++ doc/src/pair_spin_exchange.txt | 20 +++++++++---------- ...pair_spin_me.txt => pair_spin_magelec.txt} | 20 +++++++++---------- doc/src/pairs.txt | 4 ++++ doc/src/tutorials.txt | 1 - src/SPIN/pair_spin.cpp | 0 src/SPIN/pair_spin.h | 0 src/SPIN/pair_spin_dmi.cpp | 0 src/SPIN/pair_spin_dmi.h | 0 src/SPIN/pair_spin_exchange.cpp | 0 src/SPIN/pair_spin_exchange.h | 0 src/SPIN/pair_spin_magelec.cpp | 0 src/SPIN/pair_spin_magelec.h | 0 src/SPIN/pair_spin_neel.cpp | 0 src/SPIN/pair_spin_neel.h | 0 19 files changed, 52 insertions(+), 30 deletions(-) rename doc/src/{pair_spin_me.txt => pair_spin_magelec.txt} (86%) mode change 100755 => 100644 src/SPIN/pair_spin.cpp mode change 100755 => 100644 src/SPIN/pair_spin.h mode change 100755 => 100644 src/SPIN/pair_spin_dmi.cpp mode change 100755 => 100644 src/SPIN/pair_spin_dmi.h mode change 100755 => 100644 src/SPIN/pair_spin_exchange.cpp mode change 100755 => 100644 src/SPIN/pair_spin_exchange.h mode change 100755 => 100644 src/SPIN/pair_spin_magelec.cpp mode change 100755 => 100644 src/SPIN/pair_spin_magelec.h mode change 100755 => 100644 src/SPIN/pair_spin_neel.cpp mode change 100755 => 100644 src/SPIN/pair_spin_neel.h diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt index 3dabdbeaa1..ef830951e6 100644 --- a/doc/src/Section_commands.txt +++ b/doc/src/Section_commands.txt @@ -583,6 +583,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "indent"_fix_indent.html, "latte"_fix_latte.html, "langevin (k)"_fix_langevin.html, +"langevin/spin"_fix_langevin_spin.hmtl, "lineforce"_fix_lineforce.html, "momentum (k)"_fix_momentum.html, "move"_fix_move.html, @@ -606,6 +607,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "nve/line"_fix_nve_line.html, "nve/noforce"_fix_nve_noforce.html, "nve/sphere (o)"_fix_nve_sphere.html, +"nve/spin"_fix_nve_spin.html, "nve/tri"_fix_nve_tri.html, "nvt (iko)"_fix_nh.html, "nvt/asphere (o)"_fix_nvt_asphere.html, @@ -618,6 +620,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT. "planeforce"_fix_planeforce.html, "poems"_fix_poems.html, "pour"_fix_pour.html, +"precession/spin"_fix_precession_spin.html, "press/berendsen"_fix_press_berendsen.html, "print"_fix_print.html, "property/atom (k)"_fix_property_atom.html, @@ -824,6 +827,7 @@ KOKKOS, o = USER-OMP, t = OPT. "sna/atom"_compute_sna_atom.html, "snad/atom"_compute_sna_atom.html, "snav/atom"_compute_sna_atom.html, +"spin"_compute_spin.html, "stress/atom"_compute_stress_atom.html, "temp (k)"_compute_temp.html, "temp/asphere"_compute_temp_asphere.html, @@ -1017,6 +1021,10 @@ KOKKOS, o = USER-OMP, t = OPT. "snap (k)"_pair_snap.html, "soft (go)"_pair_soft.html, "sw (giko)"_pair_sw.html, +"spin/dmi"_pair_spin_dmi.html, +"spin/exchange"_pair_spin_exchange.html, +"spin/magelec"_pair_spin_magelec.html, +"spin/neel"_pair_spin_neel.html, "table (gko)"_pair_table.html, "tersoff (giko)"_pair_tersoff.html, "tersoff/mod (gko)"_pair_tersoff_mod.html, diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 1b64e2e5b4..12de3e2788 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -95,6 +95,7 @@ Computes :h1 compute_smd_ulsph_stress compute_smd_vol compute_sna_atom + compute_spin compute_stress_atom compute_tally compute_tdpd_cc_atom diff --git a/doc/src/fix_langevin_spin.txt b/doc/src/fix_langevin_spin.txt index 246ee02331..51f085ebdc 100644 --- a/doc/src/fix_langevin_spin.txt +++ b/doc/src/fix_langevin_spin.txt @@ -27,7 +27,7 @@ fix 2 all langevin/spin 300.0 0.01 21 :pre Apply a Langevin thermostat as described in "(Mayergoyz)"_#Mayergoyz1 to the magnetic spins associated to the atoms. -Used with "fix integration spin"_fix_integration_spin.html, this command performs +Used with "fix nve/spin"_fix_nve_spin.html, this command performs Brownian dynamics (BD). A random torque and a transverse dissipation are applied to each spin i according to the following stochastic differential equation: @@ -48,9 +48,9 @@ Note: due to the form of the sLLG equation, this fix has to be defined just before the nve/spin fix (and after all other magnetic fixes). As an example: -fix 1 all force/spin zeeman 0.01 0.0 0.0 1.0 +fix 1 all precession/spin zeeman 0.01 0.0 0.0 1.0 fix 2 all langevin/spin 300.0 0.01 21 -fix 3 all integration/spin lattice yes :pre +fix 3 all nve/spin lattice yes :pre is correct, but defining a force/spin command after the langevin/spin command would give an error message. @@ -80,16 +80,15 @@ The {langevin/spin} fix is part of the SPIN package. This style is only enabled if LAMMPS was built with this package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. -The numerical integration has to be performed with {fix/nve/spin} -when {langevin/spin} is enabled. +The numerical integration has to be performed with {fix nve/spin} +when {fix langevin/spin} is enabled. -This fix has to be the last defined magnetic fix before the integration fix -("fix integration spin"_fix_integration_spin.html). +This fix has to be the last defined magnetic fix before the time +integration fix (e.g. {fix nve/spin}). [Related commands:] -"fix integration spin"_fix_integration_spin.html, -"pair spin"_pair_spin.html +"fix nve/spin"_fix_nve_spin.html, "fix precession/spin"_fix_precession_spin.html [Default:] none diff --git a/doc/src/fixes.txt b/doc/src/fixes.txt index 79c2f75b8b..9510217d02 100644 --- a/doc/src/fixes.txt +++ b/doc/src/fixes.txt @@ -61,6 +61,7 @@ Fixes :h1 fix_langevin fix_langevin_drude fix_langevin_eff + fix_langevin_spin fix_latte fix_lb_fluid fix_lb_momentum @@ -99,6 +100,7 @@ Fixes :h1 fix_nve_manifold_rattle fix_nve_noforce fix_nve_sphere + fix_nve_spin fix_nve_tri fix_nvk fix_nvt_asphere @@ -114,6 +116,7 @@ Fixes :h1 fix_planeforce fix_poems fix_pour + fix_precession_spin fix_press_berendsen fix_print fix_property_atom diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 0764c593f7..22be6c7f53 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -176,6 +176,7 @@ fix_ipi.html fix_langevin.html fix_langevin_drude.html fix_langevin_eff.html +fix_langevin_spin.html fix_latte.html fix_lb_fluid.html fix_lb_momentum.html @@ -213,6 +214,7 @@ fix_nve_line.html fix_nve_manifold_rattle.html fix_nve_noforce.html fix_nve_sphere.html +fix_nve_spin.html fix_nve_tri.html fix_nvk.html fix_nvt_asphere.html @@ -229,6 +231,7 @@ fix_pimd.html fix_planeforce.html fix_poems.html fix_pour.html +fix_precession_spin.html fix_press_berendsen.html fix_print.html fix_property_atom.html @@ -381,6 +384,7 @@ compute_smd_ulsph_strain_rate.html compute_smd_ulsph_stress.html compute_smd_vol.html compute_sna_atom.html +compute_spin.html compute_stress_atom.html compute_tally.html compute_tdpd_cc_atom.html @@ -506,6 +510,10 @@ pair_sph_lj.html pair_sph_rhosum.html pair_sph_taitwater.html pair_sph_taitwater_morris.html +pair_spin_dmi.html +pair_spin_exchange.html +pair_spin_magelec.html +pair_spin_neel.html pair_srp.html pair_sw.html pair_table.html diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index 90a75705c7..97b6d0b34f 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -15,42 +15,42 @@ pair_style spin/exchange cutoff :pre cutoff = global cutoff pair (distance in metal units) :ulb,l :ule - + [Examples:] -pair_style spin/exchange 4.0 +pair_style spin/exchange 4.0 pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 :pre [Description:] Style {spin/exchange} computes the exchange interaction between -pairs of magnetic spins: +pairs of magnetic spins: :c,image(Eqs/pair_spin_exchange_interaction.jpg) where si and sj are two neighboring magnetic spins of two particles, rij = ri - rj is the inter-atomic distance between the two particles, and J(rij) is a function defining the intensity and the sign of the exchange -interaction. +interaction. This function is defined as: :c,image(Eqs/pair_spin_exchange_function.jpg) -where a, b and d are the three constant coefficients defined in the associated -"pair_coeff" command. +where a, b and d are the three constant coefficients defined in the associated +"pair_coeff" command. -The coefficients a, b, and d need to be fitted so that the function above matches with +The coefficients a, b, and d need to be fitted so that the function above matches with the value of the exchange interaction for the N neighbor shells taken into account. -Examples and more explanations about this function and its parametrization are reported +Examples and more explanations about this function and its parametrization are reported in "(Tranchida)"_#Tranchida3. From this exchange interaction, each spin i will be submitted to a magnetic torque omega, and its associated atom can be submitted to a -force F for spin-lattice calculations (see -"fix_integration_spin"_fix_integration_spin.html), such as: +force F for spin-lattice calculations (see "fix_nve_spin"_fix_nve_spin.html), +such as: :c,image(Eqs/pair_spin_exchange_forces.jpg) diff --git a/doc/src/pair_spin_me.txt b/doc/src/pair_spin_magelec.txt similarity index 86% rename from doc/src/pair_spin_me.txt rename to doc/src/pair_spin_magelec.txt index 8186775b77..0185a5abb2 100644 --- a/doc/src/pair_spin_me.txt +++ b/doc/src/pair_spin_magelec.txt @@ -15,7 +15,7 @@ pair_style spin/me cutoff :pre cutoff = global cutoff pair (distance in metal units) :ulb,l :ule - + [Examples:] pair_style spin/me 4.5 @@ -29,16 +29,16 @@ pairs of magnetic spins. According to the derivation reported in :c,image(Eqs/pair_spin_me_interaction.jpg) -where si and sj are neighboring magnetic spins of two particles, -eij = (ri - rj)/|ri-rj| is the normalized separation vector between the +where si and sj are neighboring magnetic spins of two particles, +eij = (ri - rj)/|ri-rj| is the normalized separation vector between the two particles, and E is an electric polarization vector. -The norm and direction of E are giving the intensity and the +The norm and direction of E are giving the intensity and the direction of a screened dielectric atomic polarization (in eV). -From this magneto-electric interaction, each spin i will be submitted +From this magneto-electric interaction, each spin i will be submitted to a magnetic torque omega, and its associated atom can be submitted to a -force F for spin-lattice calculations (see -"fix_integration_spin"_fix_integration_spin.html), such as: +force F for spin-lattice calculations (see "fix_nve_spin"_fix_nve_spin.html), +such as: :c,image(Eqs/pair_spin_me_forces.jpg) @@ -51,14 +51,14 @@ More details about the derivation of these torques/forces are reported in [Restrictions:] -All the {pair/spin} styles are part of the SPIN package. +All the {pair/spin} styles are part of the SPIN package. These styles are only enabled if LAMMPS was built with this package, and -if the atom_style "spin" was declared. +if the atom_style "spin" was declared. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] -"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html, +"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html, "pair_spin_exchange"_pair_spin_exchange.html, "pair_eam"_pair_eam.html, [Default:] none diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index 202aaa9c0f..1a5e98a109 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -97,6 +97,10 @@ Pair Styles :h1 pair_sph_rhosum pair_sph_taitwater pair_sph_taitwater_morris + pair_spin_dmi + pair_spin_exchange + pair_spin_magelec + pair_spin_neel pair_srp pair_sw pair_table diff --git a/doc/src/tutorials.txt b/doc/src/tutorials.txt index 97e7883841..338439ac8e 100644 --- a/doc/src/tutorials.txt +++ b/doc/src/tutorials.txt @@ -9,7 +9,6 @@ Tutorials :h1 tutorial_github tutorial_pylammps tutorial_bash_on_windows - tutorial_spin body manifolds diff --git a/src/SPIN/pair_spin.cpp b/src/SPIN/pair_spin.cpp old mode 100755 new mode 100644 diff --git a/src/SPIN/pair_spin.h b/src/SPIN/pair_spin.h old mode 100755 new mode 100644 diff --git a/src/SPIN/pair_spin_dmi.cpp b/src/SPIN/pair_spin_dmi.cpp old mode 100755 new mode 100644 diff --git a/src/SPIN/pair_spin_dmi.h b/src/SPIN/pair_spin_dmi.h old mode 100755 new mode 100644 diff --git a/src/SPIN/pair_spin_exchange.cpp b/src/SPIN/pair_spin_exchange.cpp old mode 100755 new mode 100644 diff --git a/src/SPIN/pair_spin_exchange.h b/src/SPIN/pair_spin_exchange.h old mode 100755 new mode 100644 diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp old mode 100755 new mode 100644 diff --git a/src/SPIN/pair_spin_magelec.h b/src/SPIN/pair_spin_magelec.h old mode 100755 new mode 100644 diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp old mode 100755 new mode 100644 diff --git a/src/SPIN/pair_spin_neel.h b/src/SPIN/pair_spin_neel.h old mode 100755 new mode 100644 From 4a88f53d22ba09f5a614d8fd9a076f97941c05cb Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 18 Jun 2018 19:17:25 -0400 Subject: [PATCH 095/158] adjust input files for changed paths --- examples/SPIN/read_restart/in.spin.read_data | 9 +++--- examples/SPIN/read_restart/in.spin.restart | 29 ++++++------------- .../SPIN/read_restart/in.spin.write_restart | 7 ++--- 3 files changed, 16 insertions(+), 29 deletions(-) diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 1cb99e2c6e..ba667e0b43 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,4 +1,3 @@ -clear units metal dimension 3 boundary p p p @@ -6,17 +5,17 @@ boundary p p p atom_style spin # necessary for the serial algorithm (sametag) -atom_modify map array -read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data +atom_modify map array +read_data Norm_randXY_8x8x32.data mass 1 58.93 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 fix 2 all langevin/spin 0.0 0.0 21 diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index 371e48a946..f4b528fe68 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -1,5 +1,4 @@ # start a spin-lattice simulation from a data file -clear units metal atom_style spin @@ -9,33 +8,24 @@ boundary p p p # necessary for the serial algorithm (sametag) atom_modify map array -lattice fcc 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box +read_restart restart_fcc_cobalt.equil -read_dump ../examples/SPIN/read_restart/Norm_randXY_8x8x32.dump 0 x y z box yes - -create_atoms 1 box # setting mass, mag. moments, and interactions mass 1 58.93 -set group all spin 1.72 0.0 0.0 1.0 -set group single_spin spin/random 11 1.72 -velocity all create 200 4928459 rot yes dist gaussian - # define magneto-mechanical potentials and forces pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 1.0 bin -neigh_modify every 1 check no delay 0 +neigh_modify every 1 check no delay 0 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 0.0 21 +fix 2 all langevin/spin 0.0 0.0 21 fix 3 all nve/spin lattice yes timestep 0.0001 @@ -47,10 +37,10 @@ compute out_pe all pe compute out_ke all ke compute out_temp all temp -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal @@ -59,5 +49,4 @@ thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 1000 - +run 100 diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart index 6848da0154..3acb33fbd8 100644 --- a/examples/SPIN/read_restart/in.spin.write_restart +++ b/examples/SPIN/read_restart/in.spin.write_restart @@ -1,6 +1,5 @@ # fcc cobalt in a 3d periodic box -clear units metal atom_style spin @@ -23,7 +22,7 @@ set group all spin/random 31 1.72 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 0.1 bin @@ -48,11 +47,11 @@ variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] thermo_style custom step time v_magnorm v_emag temp etotal -thermo 10 +thermo 100 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 10000 +run 5000 write_restart restart_fcc_cobalt.equil From e3a528a49353541ca6e6b281d78353c6e16e52a9 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 13:06:34 -0400 Subject: [PATCH 096/158] report compile time options (-DLAMMPS_XXX) in help output and info config --- src/info.cpp | 1 + src/lammps.cpp | 64 ++++++++++++++++++++++++++++++++++++++++++++++++++ src/lammps.h | 1 + 3 files changed, 66 insertions(+) diff --git a/src/info.cpp b/src/info.cpp index 65c0cd9b53..1a5bc21209 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -262,6 +262,7 @@ void Info::command(int narg, char **arg) fprintf(out,"\nLAMMPS version: %s / %s\n", universe->version, universe->num_ver); + lmp->print_config(out); fprintf(out,"sizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8); fprintf(out,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8); fprintf(out,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8); diff --git a/src/lammps.cpp b/src/lammps.cpp index 56af95767b..6a326e2abb 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -31,6 +31,7 @@ #include "style_region.h" #include "universe.h" #include "input.h" +#include "info.h" #include "atom.h" #include "update.h" #include "neighbor.h" @@ -823,6 +824,8 @@ void LAMMPS::help() "-var varname value : set index style variable (-v)\n\n", exename); + + print_config(fp); fprintf(fp,"List of style options included in this LAMMPS executable\n\n"); int pos = 80; @@ -974,3 +977,64 @@ void print_style(FILE *fp, const char *str, int &pos) pos += 80; } } + +static const char lammps_config_options[] += "LAMMPS compile time settings:\n" + "Integer sizes setting: " +#if defined(LAMMPS_SMALLSMALL) + " -DLAMMPS_SMALLSMALL" +#elif defined(LAMMPS_SMALLBIG) + " -DLAMMPS_SMALLBIG" +#elif defined(LAMMPS_BIGBIG) + " -DLAMMPS_BIGBIG" +#else + " (unkown)" +#endif + "\nExternal commands support:" +#if defined(LAMMPS_GZIP) + " -DLAMMPS_GZIP" +#endif +#if defined(LAMMPS_FFMPEG) + " -DLAMMPS_FFMPEG" +#endif + "\nImage library support: " +#if defined(LAMMPS_JPEG) + " -DLAMMPS_JPEG" +#endif +#if defined(LAMMPS_PNG) + " -DLAMMPS_PNG" +#endif + "\nFFT library support: " +#if defined(FFT_SINGLE) + " -DFFT_SINGLE" +#endif +#if defined(FFT_FFTW) || defined(FFT_FFTW3) + " -DFFT_FFTW3" +#elif defined(FFT_FFTW2) + " -DFFT_FFTW2" +#elif defined(FFT_MKL) + " -DFFT_MKL" +#else + " -DFFT_KISSFFT" +#endif + "\nMemory alignment: " +#if defined(LAMMPS_MEMALIGN) +#define lmp_str(s) #s +#define lmp_xstr(s) lmp_str(s) + " -DLAMMPS_MEMALIGN=" lmp_xstr(LAMMPS_MEMALIGN) +#else + " (default)" +#endif + + "\nException support: " +#if defined(LAMMPS_EXCEPTIONS) + " -DLAMMPS_EXCEPTIONS\n" +#else + " (not enabled)\n" +#endif + "\n"; + +void LAMMPS::print_config(FILE *fp) +{ + fputs(lammps_config_options,fp); +} diff --git a/src/lammps.h b/src/lammps.h index 1323dcccc8..6473985736 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -65,6 +65,7 @@ class LAMMPS { void post_create(); void init(); void destroy(); + void print_config(FILE *); // print compile time settings private: void help(); From c371ce1005291ebe85ec498e5d1f0acc7c217f28 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 13:28:40 -0400 Subject: [PATCH 097/158] include date when LAMMPS was compiled --- src/Make.sh | 5 +++++ src/Makefile | 1 + src/lammps.cpp | 5 ++++- 3 files changed, 10 insertions(+), 1 deletion(-) diff --git a/src/Make.sh b/src/Make.sh index 83880780ec..ce64001a1e 100755 --- a/src/Make.sh +++ b/src/Make.sh @@ -1,6 +1,7 @@ # Make.sh = update Makefile.lib, Makefile.shlib, Makefile.list # or style_*.h files # Syntax: sh Make.sh style +# sh Make.sh date # sh Make.sh Makefile.lib # sh Make.sh Makefile.shlib # sh Make.sh Makefile.list @@ -55,6 +56,10 @@ style () { fi } +if (test $1 = "date") then + echo "static const char lammps_compile_date[] = \"`date`\";" > lmpcompiledate.h +fi + # create individual style files # called by "make machine" # col 1 = string to search for diff --git a/src/Makefile b/src/Makefile index d17a2ccbd9..eb7382989d 100644 --- a/src/Makefile +++ b/src/Makefile @@ -163,6 +163,7 @@ help: -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@ @if [ ! -d $(objdir) ]; then mkdir $(objdir); fi @$(SHELL) Make.sh style + @$(SHELL) Make.sh date @if [ -f MAKE/MACHINES/Makefile.$@ ]; \ then cp MAKE/MACHINES/Makefile.$@ $(objdir)/Makefile; fi @if [ -f MAKE/OPTIONS/Makefile.$@ ]; \ diff --git a/src/lammps.cpp b/src/lammps.cpp index 6a326e2abb..cd6720c8e6 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -978,8 +978,10 @@ void print_style(FILE *fp, const char *str, int &pos) } } +#include "lmpcompiledate.h" + static const char lammps_config_options[] -= "LAMMPS compile time settings:\n" += "LAMMPS compile time settings:\n\n" "Integer sizes setting: " #if defined(LAMMPS_SMALLSMALL) " -DLAMMPS_SMALLSMALL" @@ -1037,4 +1039,5 @@ static const char lammps_config_options[] void LAMMPS::print_config(FILE *fp) { fputs(lammps_config_options,fp); + fprintf(fp,"LAMMPS compiled on: %s\n",lammps_compile_date); } From 90f0586c9e98f5ad45d7e63d547d10e131b29115 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 13:34:10 -0400 Subject: [PATCH 098/158] include compilation date as an example for embedding info, that is not a define --- src/.gitignore | 1 + src/Purge.list | 2 ++ src/lammps.cpp | 6 +++--- 3 files changed, 6 insertions(+), 3 deletions(-) diff --git a/src/.gitignore b/src/.gitignore index 3ae05079d2..89dc852b1a 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -5,6 +5,7 @@ /lmp_* /style_*.h +/lmpcompiledate.h /*_gpu.h /*_gpu.cpp diff --git a/src/Purge.list b/src/Purge.list index 2e854ead3d..7defdfe1c2 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -16,6 +16,8 @@ style_region.h style_neigh_bin.h style_neigh_pair.h style_neigh_stencil.h +# other auto-generated files +lmpcompiledate.h # deleted on 4 April 2018 pair_kim_version.h # deleted on 15 December 2017 diff --git a/src/lammps.cpp b/src/lammps.cpp index cd6720c8e6..53a17c717d 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -978,8 +978,6 @@ void print_style(FILE *fp, const char *str, int &pos) } } -#include "lmpcompiledate.h" - static const char lammps_config_options[] = "LAMMPS compile time settings:\n\n" "Integer sizes setting: " @@ -1036,8 +1034,10 @@ static const char lammps_config_options[] #endif "\n"; +#include "lmpcompiledate.h" + void LAMMPS::print_config(FILE *fp) { + fprintf(fp,"LAMMPS compiled on: %s\n\n",lammps_compile_date); fputs(lammps_config_options,fp); - fprintf(fp,"LAMMPS compiled on: %s\n",lammps_compile_date); } From 4265e68ff89659ae969aefdb67abdf5d3b694582 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 15:49:47 -0400 Subject: [PATCH 099/158] record installed packages --- src/.gitignore | 1 + src/Makefile | 7 +++++++ src/lammps.cpp | 2 ++ 3 files changed, 10 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 89dc852b1a..ca9558cabb 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -6,6 +6,7 @@ /style_*.h /lmpcompiledate.h +/lmpinstalledpkgs.h /*_gpu.h /*_gpu.cpp diff --git a/src/Makefile b/src/Makefile index eb7382989d..7e19070c90 100644 --- a/src/Makefile +++ b/src/Makefile @@ -164,6 +164,13 @@ help: @if [ ! -d $(objdir) ]; then mkdir $(objdir); fi @$(SHELL) Make.sh style @$(SHELL) Make.sh date + @echo 'Gathering installed package information' + @echo 'static const char lammps_installed_packages[] = ' > lmpinstalledpkgs.tmp + @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \ + [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package/"/' >> lmpinstalledpkgs.tmp || :; done + @echo ';' >> lmpinstalledpkgs.tmp + @test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \ + mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp @if [ -f MAKE/MACHINES/Makefile.$@ ]; \ then cp MAKE/MACHINES/Makefile.$@ $(objdir)/Makefile; fi @if [ -f MAKE/OPTIONS/Makefile.$@ ]; \ diff --git a/src/lammps.cpp b/src/lammps.cpp index 53a17c717d..eedf7bc6fa 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1035,9 +1035,11 @@ static const char lammps_config_options[] "\n"; #include "lmpcompiledate.h" +#include "lmpinstalledpkgs.h" void LAMMPS::print_config(FILE *fp) { fprintf(fp,"LAMMPS compiled on: %s\n\n",lammps_compile_date); fputs(lammps_config_options,fp); + fprintf(fp,"Installed packages:%s\n\n",lammps_installed_packages); } From eb485afc454fbb987f2953a43705ae439cf441f5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 16:32:28 -0400 Subject: [PATCH 100/158] fix logic bug that would not create lmpinstalledpkgs.h when there was none --- src/Makefile | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/src/Makefile b/src/Makefile index 7e19070c90..86597ae42e 100644 --- a/src/Makefile +++ b/src/Makefile @@ -169,8 +169,10 @@ help: @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \ [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package/"/' >> lmpinstalledpkgs.tmp || :; done @echo ';' >> lmpinstalledpkgs.tmp - @test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \ - mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp + @if [ -f lmpinstalledpkgs.h ]; \ + then test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \ + mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp ; \ + else mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h ; fi @if [ -f MAKE/MACHINES/Makefile.$@ ]; \ then cp MAKE/MACHINES/Makefile.$@ $(objdir)/Makefile; fi @if [ -f MAKE/OPTIONS/Makefile.$@ ]; \ From 472a1a501daa55f3b053207a81dffe38619864c5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 16:42:22 -0400 Subject: [PATCH 101/158] add lmpinstalledpks.h to the list of purgable files --- src/Purge.list | 1 + 1 file changed, 1 insertion(+) diff --git a/src/Purge.list b/src/Purge.list index 7defdfe1c2..76c31a86ed 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -18,6 +18,7 @@ style_neigh_pair.h style_neigh_stencil.h # other auto-generated files lmpcompiledate.h +lmpinstalledpkgs.h # deleted on 4 April 2018 pair_kim_version.h # deleted on 15 December 2017 From 596acaf4d2fc86e682b1dafe0be5c741989d15a3 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 17:32:40 -0400 Subject: [PATCH 102/158] give visual feedback on when the compile starts since gathering the package information can take time --- src/Makefile | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/Makefile b/src/Makefile index 86597ae42e..8baf07266a 100644 --- a/src/Makefile +++ b/src/Makefile @@ -166,13 +166,15 @@ help: @$(SHELL) Make.sh date @echo 'Gathering installed package information' @echo 'static const char lammps_installed_packages[] = ' > lmpinstalledpkgs.tmp - @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \ + @for p in $(PACKAGEUC) $(PACKUSERUC); do echo -n '.'; info=$$($(SHELL) Package.sh $$p installed); \ [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package/"/' >> lmpinstalledpkgs.tmp || :; done @echo ';' >> lmpinstalledpkgs.tmp + @echo @if [ -f lmpinstalledpkgs.h ]; \ then test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \ mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp ; \ else mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h ; fi + @echo 'Compiling LAMMPS for machine $@' @if [ -f MAKE/MACHINES/Makefile.$@ ]; \ then cp MAKE/MACHINES/Makefile.$@ $(objdir)/Makefile; fi @if [ -f MAKE/OPTIONS/Makefile.$@ ]; \ From 1f770a6a8feb55fbf8b134ba27761ec511dc9496 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 17:37:24 -0400 Subject: [PATCH 103/158] print information about serial/parallel and MPI version for known libraries --- src/lammps.cpp | 20 +++++++++++++++++--- 1 file changed, 17 insertions(+), 3 deletions(-) diff --git a/src/lammps.cpp b/src/lammps.cpp index eedf7bc6fa..64c6e4d751 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -978,9 +978,25 @@ void print_style(FILE *fp, const char *str, int &pos) } } +#define lmp_str(s) #s +#define lmp_xstr(s) lmp_str(s) + static const char lammps_config_options[] = "LAMMPS compile time settings:\n\n" - "Integer sizes setting: " + "MPI library setting: " +#if defined(MPI_STUBS) + "Serial version using STUBS" +#elif defined(MPICH_VERSION) + "Parallel version using MPICH " MPICH_VERSION +#elif defined(OPEN_MPI) + "Parallel version using OpenMPI " + lmp_xstr(OMPI_MAJOR_VERSION) "." + lmp_xstr(OMPI_MINOR_VERSION) "." + lmp_xstr(OMPI_RELEASE_VERSION) +#else + "Parallel version using unknown MPI library" +#endif + "\nInteger sizes setting: " #if defined(LAMMPS_SMALLSMALL) " -DLAMMPS_SMALLSMALL" #elif defined(LAMMPS_SMALLBIG) @@ -1019,8 +1035,6 @@ static const char lammps_config_options[] #endif "\nMemory alignment: " #if defined(LAMMPS_MEMALIGN) -#define lmp_str(s) #s -#define lmp_xstr(s) lmp_str(s) " -DLAMMPS_MEMALIGN=" lmp_xstr(LAMMPS_MEMALIGN) #else " (default)" From 7f0c88c74bd43ea062cf83d7587f8cf9a2300ae0 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 21:45:58 -0400 Subject: [PATCH 104/158] refactor the gathering of compile time settings after discussion with @sjplimp - remove feature to record the compilation time and date - remove 'echo -n' based "progress bar" - update output format for "lmp_machine -h" to be consistent with help output - move generation of lmpinstalledpkgs.h to be a separate target depending on all sources and headers in src folder. this way it is only regenerated when files are modified or packages installed --- src/.gitignore | 1 - src/Make.sh | 5 ----- src/Makefile | 26 ++++++++++++++------------ src/lammps.cpp | 24 +++++++++++------------- 4 files changed, 25 insertions(+), 31 deletions(-) diff --git a/src/.gitignore b/src/.gitignore index ca9558cabb..c0aa320d97 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -5,7 +5,6 @@ /lmp_* /style_*.h -/lmpcompiledate.h /lmpinstalledpkgs.h /*_gpu.h diff --git a/src/Make.sh b/src/Make.sh index ce64001a1e..83880780ec 100755 --- a/src/Make.sh +++ b/src/Make.sh @@ -1,7 +1,6 @@ # Make.sh = update Makefile.lib, Makefile.shlib, Makefile.list # or style_*.h files # Syntax: sh Make.sh style -# sh Make.sh date # sh Make.sh Makefile.lib # sh Make.sh Makefile.shlib # sh Make.sh Makefile.list @@ -56,10 +55,6 @@ style () { fi } -if (test $1 = "date") then - echo "static const char lammps_compile_date[] = \"`date`\";" > lmpcompiledate.h -fi - # create individual style files # called by "make machine" # col 1 = string to search for diff --git a/src/Makefile b/src/Makefile index 8baf07266a..2504a49ad4 100644 --- a/src/Makefile +++ b/src/Makefile @@ -18,7 +18,7 @@ OBJDIR = Obj_$@ OBJSHDIR = Obj_shared_$@ SRC = $(wildcard *.cpp) -INC = $(wildcard *.h) +INC = $(filter-out lmpinstalledpkgs.h,$(wildcard *.h)) OBJ = $(SRC:.cpp=.o) SRCLIB = $(filter-out main.cpp,$(SRC)) @@ -150,6 +150,18 @@ help: for file in $$files; do head -1 $$file; done @echo '' + +lmpinstalledpkgs.h: $(SRC) $(INC) + @echo 'Gathering installed package information (may take a little while)' + @echo 'static const char lammps_installed_packages[] = ' > lmpinstalledpkgs.tmp + @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \ + [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package/"/' >> lmpinstalledpkgs.tmp || :; done + @echo ';' >> lmpinstalledpkgs.tmp + @if [ -f lmpinstalledpkgs.h ]; \ + then test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \ + mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp ; \ + else mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h ; fi + # Build LAMMPS in one of 4 modes # exe = exe with static compile in Obj_machine (default) # shexe = exe with shared compile in Obj_shared_machine @@ -163,17 +175,7 @@ help: -f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@ @if [ ! -d $(objdir) ]; then mkdir $(objdir); fi @$(SHELL) Make.sh style - @$(SHELL) Make.sh date - @echo 'Gathering installed package information' - @echo 'static const char lammps_installed_packages[] = ' > lmpinstalledpkgs.tmp - @for p in $(PACKAGEUC) $(PACKUSERUC); do echo -n '.'; info=$$($(SHELL) Package.sh $$p installed); \ - [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package/"/' >> lmpinstalledpkgs.tmp || :; done - @echo ';' >> lmpinstalledpkgs.tmp - @echo - @if [ -f lmpinstalledpkgs.h ]; \ - then test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \ - mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp ; \ - else mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h ; fi + @$(MAKE) $(MFLAGS) lmpinstalledpkgs.h @echo 'Compiling LAMMPS for machine $@' @if [ -f MAKE/MACHINES/Makefile.$@ ]; \ then cp MAKE/MACHINES/Makefile.$@ $(objdir)/Makefile; fi diff --git a/src/lammps.cpp b/src/lammps.cpp index 64c6e4d751..271ccb4ae9 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -983,7 +983,7 @@ void print_style(FILE *fp, const char *str, int &pos) static const char lammps_config_options[] = "LAMMPS compile time settings:\n\n" - "MPI library setting: " + "MPI library setting : " #if defined(MPI_STUBS) "Serial version using STUBS" #elif defined(MPICH_VERSION) @@ -996,31 +996,31 @@ static const char lammps_config_options[] #else "Parallel version using unknown MPI library" #endif - "\nInteger sizes setting: " + "\nInteger sizes setting : " #if defined(LAMMPS_SMALLSMALL) - " -DLAMMPS_SMALLSMALL" + "-DLAMMPS_SMALLSMALL" #elif defined(LAMMPS_SMALLBIG) - " -DLAMMPS_SMALLBIG" + "-DLAMMPS_SMALLBIG" #elif defined(LAMMPS_BIGBIG) - " -DLAMMPS_BIGBIG" + "-DLAMMPS_BIGBIG" #else - " (unkown)" + "(unkown)" #endif - "\nExternal commands support:" + "\nExternal commands support :" #if defined(LAMMPS_GZIP) " -DLAMMPS_GZIP" #endif #if defined(LAMMPS_FFMPEG) " -DLAMMPS_FFMPEG" #endif - "\nImage library support: " + "\nImage library support :" #if defined(LAMMPS_JPEG) " -DLAMMPS_JPEG" #endif #if defined(LAMMPS_PNG) " -DLAMMPS_PNG" #endif - "\nFFT library support: " + "\nFFT library support :" #if defined(FFT_SINGLE) " -DFFT_SINGLE" #endif @@ -1033,14 +1033,14 @@ static const char lammps_config_options[] #else " -DFFT_KISSFFT" #endif - "\nMemory alignment: " + "\nMemory alignment :" #if defined(LAMMPS_MEMALIGN) " -DLAMMPS_MEMALIGN=" lmp_xstr(LAMMPS_MEMALIGN) #else " (default)" #endif - "\nException support: " + "\nException support :" #if defined(LAMMPS_EXCEPTIONS) " -DLAMMPS_EXCEPTIONS\n" #else @@ -1048,12 +1048,10 @@ static const char lammps_config_options[] #endif "\n"; -#include "lmpcompiledate.h" #include "lmpinstalledpkgs.h" void LAMMPS::print_config(FILE *fp) { - fprintf(fp,"LAMMPS compiled on: %s\n\n",lammps_compile_date); fputs(lammps_config_options,fp); fprintf(fp,"Installed packages:%s\n\n",lammps_installed_packages); } From 0e603493af19ff36282faca12af09d59080a1031 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 23:27:56 -0400 Subject: [PATCH 105/158] fix bug that made compilation fail with no packages installed --- src/Makefile | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/Makefile b/src/Makefile index 2504a49ad4..96648d5935 100644 --- a/src/Makefile +++ b/src/Makefile @@ -153,7 +153,7 @@ help: lmpinstalledpkgs.h: $(SRC) $(INC) @echo 'Gathering installed package information (may take a little while)' - @echo 'static const char lammps_installed_packages[] = ' > lmpinstalledpkgs.tmp + @echo 'static const char lammps_installed_packages[] = " "' > lmpinstalledpkgs.tmp @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \ [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package/"/' >> lmpinstalledpkgs.tmp || :; done @echo ';' >> lmpinstalledpkgs.tmp From 9f3fae1c47797b039ae64d915fd8a9eac7d6ca50 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 9 May 2018 23:28:29 -0400 Subject: [PATCH 106/158] record 3d-FFT array packaging algorithm --- src/lammps.cpp | 8 ++++++++ 1 file changed, 8 insertions(+) diff --git a/src/lammps.cpp b/src/lammps.cpp index 271ccb4ae9..075e06bd59 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -1032,6 +1032,14 @@ static const char lammps_config_options[] " -DFFT_MKL" #else " -DFFT_KISSFFT" +#endif + "\n3d-FFT data packing :" +#if defined(PACK_POINTER) + " -DPACK_POINTER" +#elif defined(PACK_MEMCPY) + " -DPACK_MEMCPY" +#else + " -DPACK_ARRAY" #endif "\nMemory alignment :" #if defined(LAMMPS_MEMALIGN) From 9f3cb83fb3349a87209e501b71eb931ea65bf7bc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 20 Jun 2018 17:57:17 -0400 Subject: [PATCH 107/158] use a list instead of a string to store the names of installed packages --- src/Makefile | 6 +++--- src/lammps.cpp | 17 +++++++++++++++-- 2 files changed, 18 insertions(+), 5 deletions(-) diff --git a/src/Makefile b/src/Makefile index 96648d5935..a74e2c76de 100644 --- a/src/Makefile +++ b/src/Makefile @@ -153,10 +153,10 @@ help: lmpinstalledpkgs.h: $(SRC) $(INC) @echo 'Gathering installed package information (may take a little while)' - @echo 'static const char lammps_installed_packages[] = " "' > lmpinstalledpkgs.tmp + @echo 'static const char * lammps_installed_packages[] = {' > lmpinstalledpkgs.tmp @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \ - [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package/"/' >> lmpinstalledpkgs.tmp || :; done - @echo ';' >> lmpinstalledpkgs.tmp + [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package \(.*\)"/"\1",/' >> lmpinstalledpkgs.tmp || :; done + @echo ' NULL };' >> lmpinstalledpkgs.tmp @if [ -f lmpinstalledpkgs.h ]; \ then test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \ mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp ; \ diff --git a/src/lammps.cpp b/src/lammps.cpp index 075e06bd59..3421b24b90 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -826,7 +826,7 @@ void LAMMPS::help() print_config(fp); - fprintf(fp,"List of style options included in this LAMMPS executable\n\n"); + fprintf(fp,"List of individual style options included in this LAMMPS executable\n\n"); int pos = 80; fprintf(fp,"* Atom styles:\n"); @@ -1060,6 +1060,19 @@ static const char lammps_config_options[] void LAMMPS::print_config(FILE *fp) { + const char *pkg; + int ncword, ncline = 0; + fputs(lammps_config_options,fp); - fprintf(fp,"Installed packages:%s\n\n",lammps_installed_packages); + fputs("Installed packages:\n\n",fp); + for (int i = 0; NULL != (pkg = lammps_installed_packages[i]); ++i) { + ncword = strlen(pkg); + if (ncline + ncword > 78) { + ncline = 0; + fputs("\n",fp); + } + fprintf(fp,"%s ",pkg); + ncline += ncword + 1; + } + fputs("\n\n",fp); } From e8e1349da4d6c083a056d3a16dd480e193593085 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 21 Jun 2018 19:07:16 -0400 Subject: [PATCH 108/158] make the list of installed packages a static const class member of the LAMMPS class through this change, the list of packages becomes accessible for the library interface and the python wrapper, e.g. to check whether a prerequisite packages is installed (simpler/faster for quick highlevel check than having to try instantiating a specific style). --- src/Makefile | 2 +- src/info.cpp | 19 ++++++++++-- src/lammps.cpp | 81 +------------------------------------------------- src/lammps.h | 2 ++ 4 files changed, 20 insertions(+), 84 deletions(-) diff --git a/src/Makefile b/src/Makefile index a74e2c76de..29164e4e32 100644 --- a/src/Makefile +++ b/src/Makefile @@ -153,7 +153,7 @@ help: lmpinstalledpkgs.h: $(SRC) $(INC) @echo 'Gathering installed package information (may take a little while)' - @echo 'static const char * lammps_installed_packages[] = {' > lmpinstalledpkgs.tmp + @echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' > lmpinstalledpkgs.tmp @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \ [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package \(.*\)"/"\1",/' >> lmpinstalledpkgs.tmp || :; done @echo ' NULL };' >> lmpinstalledpkgs.tmp diff --git a/src/info.cpp b/src/info.cpp index 1a5bc21209..0d11836826 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -259,15 +259,28 @@ void Info::command(int narg, char **arg) fprintf(out,"Printed on %s\n",ctime(&now)); if (flags & CONFIG) { - - fprintf(out,"\nLAMMPS version: %s / %s\n", + fprintf(out,"\nLAMMPS version: %s / %s\n\n", universe->version, universe->num_ver); - lmp->print_config(out); fprintf(out,"sizeof(smallint): %3d-bit\n",(int)sizeof(smallint)*8); fprintf(out,"sizeof(imageint): %3d-bit\n",(int)sizeof(imageint)*8); fprintf(out,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8); fprintf(out,"sizeof(bigint): %3d-bit\n",(int)sizeof(bigint)*8); + const char *pkg; + int ncword, ncline = 0; + + fputs("\nInstalled packages:\n\n",out); + for (int i = 0; NULL != (pkg = lmp->installed_packages[i]); ++i) { + ncword = strlen(pkg); + if (ncline + ncword > 78) { + ncline = 0; + fputs("\n",out); + } + fprintf(out,"%s ",pkg); + ncline += ncword + 1; + } + fputs("\n",out); + #if defined(_WIN32) DWORD fullversion,majorv,minorv,buildv=0; diff --git a/src/lammps.cpp b/src/lammps.cpp index 3421b24b90..44df7b5a13 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -978,84 +978,6 @@ void print_style(FILE *fp, const char *str, int &pos) } } -#define lmp_str(s) #s -#define lmp_xstr(s) lmp_str(s) - -static const char lammps_config_options[] -= "LAMMPS compile time settings:\n\n" - "MPI library setting : " -#if defined(MPI_STUBS) - "Serial version using STUBS" -#elif defined(MPICH_VERSION) - "Parallel version using MPICH " MPICH_VERSION -#elif defined(OPEN_MPI) - "Parallel version using OpenMPI " - lmp_xstr(OMPI_MAJOR_VERSION) "." - lmp_xstr(OMPI_MINOR_VERSION) "." - lmp_xstr(OMPI_RELEASE_VERSION) -#else - "Parallel version using unknown MPI library" -#endif - "\nInteger sizes setting : " -#if defined(LAMMPS_SMALLSMALL) - "-DLAMMPS_SMALLSMALL" -#elif defined(LAMMPS_SMALLBIG) - "-DLAMMPS_SMALLBIG" -#elif defined(LAMMPS_BIGBIG) - "-DLAMMPS_BIGBIG" -#else - "(unkown)" -#endif - "\nExternal commands support :" -#if defined(LAMMPS_GZIP) - " -DLAMMPS_GZIP" -#endif -#if defined(LAMMPS_FFMPEG) - " -DLAMMPS_FFMPEG" -#endif - "\nImage library support :" -#if defined(LAMMPS_JPEG) - " -DLAMMPS_JPEG" -#endif -#if defined(LAMMPS_PNG) - " -DLAMMPS_PNG" -#endif - "\nFFT library support :" -#if defined(FFT_SINGLE) - " -DFFT_SINGLE" -#endif -#if defined(FFT_FFTW) || defined(FFT_FFTW3) - " -DFFT_FFTW3" -#elif defined(FFT_FFTW2) - " -DFFT_FFTW2" -#elif defined(FFT_MKL) - " -DFFT_MKL" -#else - " -DFFT_KISSFFT" -#endif - "\n3d-FFT data packing :" -#if defined(PACK_POINTER) - " -DPACK_POINTER" -#elif defined(PACK_MEMCPY) - " -DPACK_MEMCPY" -#else - " -DPACK_ARRAY" -#endif - "\nMemory alignment :" -#if defined(LAMMPS_MEMALIGN) - " -DLAMMPS_MEMALIGN=" lmp_xstr(LAMMPS_MEMALIGN) -#else - " (default)" -#endif - - "\nException support :" -#if defined(LAMMPS_EXCEPTIONS) - " -DLAMMPS_EXCEPTIONS\n" -#else - " (not enabled)\n" -#endif - "\n"; - #include "lmpinstalledpkgs.h" void LAMMPS::print_config(FILE *fp) @@ -1063,9 +985,8 @@ void LAMMPS::print_config(FILE *fp) const char *pkg; int ncword, ncline = 0; - fputs(lammps_config_options,fp); fputs("Installed packages:\n\n",fp); - for (int i = 0; NULL != (pkg = lammps_installed_packages[i]); ++i) { + for (int i = 0; NULL != (pkg = installed_packages[i]); ++i) { ncword = strlen(pkg); if (ncline + ncword > 78) { ncline = 0; diff --git a/src/lammps.h b/src/lammps.h index 6473985736..b2c8673471 100644 --- a/src/lammps.h +++ b/src/lammps.h @@ -59,6 +59,8 @@ class LAMMPS { class CiteMe *citeme; // citation info + static const char * installed_packages[]; + LAMMPS(int, char **, MPI_Comm); ~LAMMPS(); void create(); From 7da8e69b459d0a0feb9960cf6ffc06e715891bcd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 21 Jun 2018 19:08:09 -0400 Subject: [PATCH 109/158] add code to create lmpinstalledpkgs.h file with cmake --- cmake/CMakeLists.txt | 14 ++++++++++++++ 1 file changed, 14 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f39e75f7a1..f5346dec74 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -798,6 +798,20 @@ GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) include_directories(${LAMMPS_SOURCE_DIR}) include_directories(${LAMMPS_STYLE_HEADERS_DIR}) +###################################### +# Generate lmpinstalledpkgs.h +###################################### +set(temp "const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n") +foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) + if(PKG_${PKG}) + set(temp "${temp} \"${PKG}\",\n") + endif() +endforeach() +set(temp "${temp} NULL\n};\n\n") +message(STATUS "Generating lmpinstalledpkgs.h...") +file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${temp}" ) +execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h") + ########################################### # Actually add executable and lib to build ############################################ From 2fe0eabc0988feda90ac85ef1331dcd83ad028ac Mon Sep 17 00:00:00 2001 From: Michael Brown Date: Fri, 22 Jun 2018 01:52:55 -0700 Subject: [PATCH 110/158] Intel Package: Bug fix when using LRT with minimize. Bug fix for virial calculation when using GNU compilers. Most of framework for adding hybrid support is now in place. --- src/USER-INTEL/fix_intel.h | 3 +- src/USER-INTEL/intel_preprocess.h | 53 +++- src/USER-INTEL/npair_full_bin_ghost_intel.cpp | 195 ++++++------ src/USER-INTEL/npair_intel.cpp | 287 ++++++++++-------- src/USER-INTEL/pair_buck_coul_cut_intel.cpp | 10 +- src/USER-INTEL/pair_buck_coul_long_intel.cpp | 10 +- src/USER-INTEL/pair_buck_intel.cpp | 10 +- src/USER-INTEL/pair_dpd_intel.cpp | 9 +- src/USER-INTEL/pair_eam_intel.cpp | 29 +- src/USER-INTEL/pair_gayberne_intel.cpp | 28 +- .../pair_lj_charmm_coul_charmm_intel.cpp | 11 +- .../pair_lj_charmm_coul_long_intel.cpp | 11 +- .../pair_lj_cut_coul_long_intel.cpp | 10 +- src/USER-INTEL/pair_lj_cut_intel.cpp | 10 +- src/USER-INTEL/pair_sw_intel.cpp | 44 +-- src/USER-INTEL/pair_tersoff_intel.cpp | 15 +- src/USER-INTEL/verlet_lrt_intel.cpp | 2 +- src/USER-INTEL/verlet_lrt_intel.h | 22 +- 18 files changed, 450 insertions(+), 309 deletions(-) diff --git a/src/USER-INTEL/fix_intel.h b/src/USER-INTEL/fix_intel.h index d7093e79bb..79fb23ab3d 100644 --- a/src/USER-INTEL/fix_intel.h +++ b/src/USER-INTEL/fix_intel.h @@ -82,7 +82,8 @@ class FixIntel : public Fix { } inline void set_reduce_flag() { if (_nthreads > 1) _need_reduce = 1; } inline int lrt() { - if (force->kspace_match("pppm/intel", 0)) return _lrt; + if (force->kspace_match("pppm/intel", 0) && update->whichflag == 1) + return _lrt; else return 0; } inline int pppm_table() { diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h index 29cc45f755..2f1b02a49f 100644 --- a/src/USER-INTEL/intel_preprocess.h +++ b/src/USER-INTEL/intel_preprocess.h @@ -134,7 +134,21 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR, #define INTEL_HTHREADS 2 #endif -#define IP_PRE_get_stride(stride, n, datasize, torque) \ +#if INTEL_DATA_ALIGN > 1 + +#define IP_PRE_edge_align(n, esize) \ + { \ + const int pad_mask = ~static_cast(INTEL_DATA_ALIGN/esize-1); \ + n = (n + INTEL_DATA_ALIGN / esize - 1) & pad_mask; \ + } + +#else + +#define IP_PRE_edge_align(n, esize) \ + +#endif + +#define IP_PRE_get_stride(stride, n, datasize, torque) \ { \ int blength = n; \ if (torque) blength *= 2; \ @@ -303,7 +317,7 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR, { \ tid = 0; \ ifrom = 0; \ - ip = 1; \ + ip = vecsize; \ ito = inum; \ } @@ -316,7 +330,7 @@ enum {TIME_PACK, TIME_HOST_NEIGHBOR, TIME_HOST_PAIR, TIME_OFFLOAD_NEIGHBOR, acc_t *f_scalar = &f_start[0].x; \ flt_t *x_scalar = &pos[minlocal].x; \ int f_stride4 = f_stride * 4; \ - _alignvar(acc_t ovv[INTEL_COMPILE_WIDTH],64); \ + _alignvar(acc_t ovv[16],64); \ int vwidth; \ if (sizeof(acc_t) == sizeof(double)) \ vwidth = INTEL_COMPILE_WIDTH/2; \ @@ -516,6 +530,22 @@ inline double MIC_Wtime() { return time; } +#define IP_PRE_neighbor_pad(jnum, offload) \ +{ \ + const int opad_mask = ~static_cast(INTEL_MIC_NBOR_PAD * \ + sizeof(float) / \ + sizeof(flt_t) - 1); \ + const int pad_mask = ~static_cast(INTEL_NBOR_PAD * \ + sizeof(float) / \ + sizeof(flt_t) - 1); \ + if (offload && INTEL_MIC_NBOR_PAD > 1) \ + jnum = (jnum + INTEL_MIC_NBOR_PAD * sizeof(float) / \ + sizeof(flt_t) - 1) & opad_mask; \ + else if (INTEL_NBOR_PAD > 1) \ + jnum = (jnum + INTEL_NBOR_PAD * sizeof(float) / \ + sizeof(flt_t) - 1) & pad_mask; \ +} + #define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, \ nlocal, nall) \ { \ @@ -644,6 +674,23 @@ inline double MIC_Wtime() { #else +#if INTEL_NBOR_PAD > 1 + +#define IP_PRE_neighbor_pad(jnum, offload) \ +{ \ + const int pad_mask = ~static_cast(INTEL_NBOR_PAD * \ + sizeof(float) / \ + sizeof(flt_t) - 1); \ + jnum = (jnum + INTEL_NBOR_PAD * sizeof(float) / \ + sizeof(flt_t) - 1) & pad_mask; \ +} + +#else + +#define IP_PRE_neighbor_pad(jnum, offload) + +#endif + #define MIC_Wtime MPI_Wtime #define IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, \ nlocal, nall) diff --git a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp index 24d5076c34..ae961e84b5 100644 --- a/src/USER-INTEL/npair_full_bin_ghost_intel.cpp +++ b/src/USER-INTEL/npair_full_bin_ghost_intel.cpp @@ -112,7 +112,6 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, if (pend-pstart == 0) return; const int nall = atom->nlocal + atom->nghost; - int pad = 1; int nall_t = nall; const int aend = nall; @@ -207,6 +206,17 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, const int mbinz = this->mbinz; const int * const stencilxyz = &this->stencilxyz[0][0]; + int sb = 1; + if (special_flag[1] == 0) { + sb = 2; + if (special_flag[2] == 0) { + sb = 3; + if (special_flag[3] == 0) + sb = 4; + } + } + const int special_bound = sb; + #ifdef _LMP_INTEL_OFFLOAD const int * _noalias const binhead = this->binhead; const int * _noalias const bins = this->bins; @@ -230,7 +240,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \ in(ncachejtype,ncachetag:length(0) alloc_if(0) free_if(0)) \ in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \ - in(separate_buffers,aend,nlocal,molecular,ntypes,mbinx,mbiny) \ + in(separate_buffers,aend,nlocal,molecular,ntypes,mbinx,mbiny,special_bound)\ in(mbinz,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \ in(stencilxyz:length(3*nstencil)) \ out(overflow:length(5) alloc_if(0) free_if(0)) \ @@ -287,8 +297,6 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, int e_ito = ito; const int list_size = (e_ito + tid * 2 + 2) * maxnbors; - int which; - int pack_offset = maxnbors; int ct = (ifrom + tid * 2) * maxnbors; int *neighptr = firstneigh + ct; @@ -418,41 +426,109 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, } } // for u + if (molecular && i < nlocal) { + int alln = n; + n = 0; + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #ifdef LMP_INTEL_NBOR_COMPAT + #pragma ivdep + #else + #pragma simd + #endif + #endif + for (int u = 0; u < alln; u++) { + int which; + int addme = 1; + int j = neighptr[u]; + if (need_ic && j < 0) { + which = 0; + j = -j - 1; + } else + ofind_special(which, special, nspecial, i, tag[j]); + if (which) { + j = j ^ (which << SBBITS); + if (which < special_bound) addme = 0; + } + #ifdef LMP_INTEL_NBOR_COMPAT + if (addme) neighptr2[n++] = j; + #else + neighptr2[n++] = j; + #endif + } + alln = n2; + n2 = maxnbors * 2; + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #ifdef LMP_INTEL_NBOR_COMPAT + #pragma ivdep + #else + #pragma simd + #endif + #endif + for (int u = n2; u < alln; u++) { + int which; + int addme = 1; + int j = neighptr[u]; + if (need_ic && j < 0) { + which = 0; + j = -j - 1; + } else + ofind_special(which, special, nspecial, i, tag[j]); + if (which) { + j = j ^ (which << SBBITS); + if (which < special_bound) addme = 0; + } + #ifdef LMP_INTEL_NBOR_COMPAT + if (addme) neighptr2[n2++] = j; + #else + neighptr2[n2++] = j; + #endif + } + } + #ifndef _LMP_INTEL_OFFLOAD if (exclude) { int alln = n; n = maxnbors; - for (int u = pack_offset; u < alln; u++) { - const int j = neighptr[u]; - int pj = j; - if (need_ic) - if (pj < 0) pj = -j - 1; - const int jtype = x[pj].w; - if (exclusion(i,pj,itype,jtype,mask,molecule)) continue; - neighptr[n++] = j; + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #pragma ivdep + #endif + for (int u = n; u < alln; u++) { + int addme = 1; + const int js = neighptr[u]; + const int j = js & NEIGHMASK; + const int jtype = x[j].w; + if (exclusion(i,j,itype,jtype,mask,molecule)) addme = 0; + if (addme) neighptr2[n++] = js; } alln = n2; n2 = maxnbors * 2; + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #pragma ivdep + #endif for (int u = n2; u < alln; u++) { - const int j = neighptr[u]; - int pj = j; - if (need_ic) - if (pj < 0) pj = -j - 1; - const int jtype = x[pj].w; - if (exclusion(i,pj,itype,jtype,mask,molecule)) continue; - neighptr[n2++] = j; + int addme = 1; + const int js = neighptr[u]; + const int j = js & NEIGHMASK; + const int jtype = x[j].w; + if (exclusion(i,j,itype,jtype,mask,molecule)) addme = 0; + if (addme) neighptr2[n2++] = js; } } #endif + int ns = n - maxnbors; int alln = n; atombin[i] = ns; n = 0; for (int u = maxnbors; u < alln; u++) - neighptr[n++] = neighptr[u]; + neighptr[n++] = neighptr2[u]; ns += n2 - maxnbors * 2; for (int u = maxnbors * 2; u < n2; u++) - neighptr[n++] = neighptr[u]; + neighptr[n++] = neighptr2[u]; if (ns > maxnbors) *overflow = 1; ilist[i] = i; @@ -460,9 +536,7 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, numneigh[i] = ns; ct += ns; - const int alignb = (INTEL_DATA_ALIGN / sizeof(int)); - const int edge = ct & (alignb - 1); - if (edge) ct += alignb - edge; + IP_PRE_edge_align(ct, sizeof(int)); neighptr = firstneigh + ct; if (ct + obound > list_size) { if (i < ito - 1) { @@ -477,84 +551,11 @@ void NPairFullBinGhostIntel::fbi(const int offload, NeighList * list, numneigh[i] = 0; #ifdef _LMP_INTEL_OFFLOAD - int ghost_offset = 0, nall_offset = e_nall; if (separate_buffers) { - for (int i = ifrom; i < ito; ++i) { - int * _noalias jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; - #if __INTEL_COMPILER+0 > 1499 - #pragma vector aligned - #pragma simd - #endif - for (int jj = 0; jj < jnum; jj++) { - int j = jlist[jj]; - if (need_ic && j < 0) j = -j - 1; - } - } - overflow[LMP_LOCAL_MIN] = 0; overflow[LMP_LOCAL_MAX] = nlocal - 1; overflow[LMP_GHOST_MIN] = nlocal; overflow[LMP_GHOST_MAX] = e_nall - 1; - - int nghost = overflow[LMP_GHOST_MAX] + 1 - overflow[LMP_GHOST_MIN]; - if (nghost < 0) nghost = 0; - if (offload) { - ghost_offset = overflow[LMP_GHOST_MIN] - overflow[LMP_LOCAL_MAX] - 1; - nall_offset = overflow[LMP_LOCAL_MAX] + 1 + nghost; - } else { - ghost_offset = overflow[LMP_GHOST_MIN] - nlocal; - nall_offset = nlocal + nghost; - } - } // if separate_buffers - #endif - - if (molecular) { - int ito_m = ito; - if (ito >= nlocal) ito_m = nlocal; - for (int i = ifrom; i < ito_m; ++i) { - int * _noalias jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; - - #if defined(LMP_SIMD_COMPILER) - #pragma vector aligned - #pragma simd - #endif - for (int jj = 0; jj < jnum; jj++) { - const int j = jlist[jj]; - if (need_ic && j < 0) { - which = 0; - jlist[jj] = -j - 1; - } else - ofind_special(which, special, nspecial, i, tag[j]); - #ifdef _LMP_INTEL_OFFLOAD - if (j >= nlocal) { - if (j == e_nall) - jlist[jj] = nall_offset; - else if (which) - jlist[jj] = (j-ghost_offset) ^ (which << SBBITS); - else jlist[jj]-=ghost_offset; - } else - #endif - if (which) jlist[jj] = j ^ (which << SBBITS); - } - } // for i - } // if molecular - #ifdef _LMP_INTEL_OFFLOAD - else if (separate_buffers) { - for (int i = ifrom; i < ito; ++i) { - int * _noalias jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; - int jj = 0; - #pragma vector aligned - #pragma simd - for (jj = 0; jj < jnum; jj++) { - if (jlist[jj] >= nlocal) { - if (jlist[jj] == e_nall) jlist[jj] = nall_offset; - else jlist[jj] -= ghost_offset; - } - } - } } #endif } // end omp diff --git a/src/USER-INTEL/npair_intel.cpp b/src/USER-INTEL/npair_intel.cpp index d3d2745aee..355c8db199 100644 --- a/src/USER-INTEL/npair_intel.cpp +++ b/src/USER-INTEL/npair_intel.cpp @@ -62,19 +62,12 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, if (aend-astart == 0) return; const int nall = atom->nlocal + atom->nghost; - int pad = 1; int nall_t = nall; #ifdef _LMP_INTEL_OFFLOAD if (offload_noghost && offload) nall_t = atom->nlocal; - if (THREE == 0 && offload) { - if (INTEL_MIC_NBOR_PAD > 1) - pad = INTEL_MIC_NBOR_PAD * sizeof(float) / sizeof(flt_t); - } else #endif - if (THREE == 0 && INTEL_NBOR_PAD > 1) - pad = INTEL_NBOR_PAD * sizeof(float) / sizeof(flt_t); - const int pad_width = pad; + const int pack_width = _fix->nbor_pack_width(); const ATOM_T * _noalias const x = buffers->get_x(); @@ -150,6 +143,17 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, int * _noalias const ncachetag = buffers->get_ncachetag(); const int ncache_stride = buffers->ncache_stride(); + int sb = 1; + if (special_flag[1] == 0) { + sb = 2; + if (special_flag[2] == 0) { + sb = 3; + if (special_flag[3] == 0) + sb = 4; + } + } + const int special_bound = sb; + #ifdef _LMP_INTEL_OFFLOAD const int * _noalias const binhead = this->binhead; const int * _noalias const bins = this->bins; @@ -172,9 +176,9 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, in(ncachex,ncachey,ncachez,ncachej:length(0) alloc_if(0) free_if(0)) \ in(ncachejtype,ncachetag:length(0) alloc_if(0) free_if(0)) \ in(ncache_stride,maxnbors,nthreads,maxspecial,nstencil,e_nall,offload) \ - in(pad_width,offload_end,separate_buffers,astart,aend,nlocal,molecular) \ + in(offload_end,separate_buffers,astart,aend,nlocal,molecular) \ in(ntypes,xperiodic,yperiodic,zperiodic,xprd_half,yprd_half,zprd_half) \ - in(pack_width) \ + in(pack_width,special_bound) \ out(overflow:length(5) alloc_if(0) free_if(0)) \ out(timer_compute:length(1) alloc_if(0) free_if(0)) \ signal(tag) @@ -226,19 +230,25 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, ifrom += astart; ito += astart; int e_ito = ito; + #ifdef LMP_INTEL_3BODY_FAST if (THREE && ito == num) { int imod = ito & (pack_width - 1); if (imod) e_ito += pack_width - imod; } + #endif const int list_size = (e_ito + tid * 2 + 2) * maxnbors; - int which; - - int pack_offset = maxnbors; - if (THREE) pack_offset *= pack_width; + #ifdef LMP_INTEL_3BODY_FAST + const int pack_offset = maxnbors * pack_width; + const int obound = pack_offset + maxnbors * 2; + #else + const int pack_offset = 0; + const int obound = maxnbors * 3; + #endif int ct = (ifrom + tid * 2) * maxnbors; int *neighptr = firstneigh + ct; - const int obound = pack_offset + maxnbors * 2; + int *neighptr2; + if (THREE) neighptr2 = neighptr; const int toffs = tid * ncache_stride; flt_t * _noalias const tx = ncachex + toffs; @@ -256,10 +266,12 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, // loop over all atoms in other bins in stencil, store every pair int istart, icount, ncount, oldbin = -9999999, lane, max_chunk; + #ifdef LMP_INTEL_3BODY_FAST if (THREE) { lane = 0; max_chunk = 0; } + #endif for (int i = ifrom; i < ito; i++) { const flt_t xtmp = x[i].x; const flt_t ytmp = x[i].y; @@ -298,9 +310,7 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, if (FULL == 0 || TRI == 1) { icount = 0; istart = ncount; - const int alignb = INTEL_DATA_ALIGN / sizeof(int); - int nedge = istart & (alignb - 1); - if (nedge) istart + (alignb - nedge); + IP_PRE_edge_align(istart, sizeof(int)); itx = tx + istart; ity = ty + istart; itz = tz + istart; @@ -383,11 +393,12 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, // ---------------------- Loop over other bins - int n2, *neighptr2; + int n2; if (THREE) { + #ifdef LMP_INTEL_3BODY_FAST n = pack_offset; + #endif n2 = pack_offset + maxnbors; - neighptr2 = neighptr; } #if defined(LMP_SIMD_COMPILER) #pragma vector aligned @@ -461,49 +472,133 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, } } // for u + if (molecular) { + if (!THREE) neighptr2 = neighptr; + int alln = n; + + n = pack_offset; + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #ifdef LMP_INTEL_NBOR_COMPAT + #pragma ivdep + #else + #pragma simd + #endif + #endif + for (int u = n; u < alln; u++) { + int which; + int addme = 1; + int j = neighptr[u]; + if (need_ic && j < 0) { + which = 0; + j = -j - 1; + } else + ofind_special(which, special, nspecial, i, tag[j]); + + if (which) { + j = j ^ (which << SBBITS); + if (which < special_bound) addme = 0; + } + #ifdef LMP_INTEL_NBOR_COMPAT + if (addme) neighptr2[n++] = j; + #else + neighptr2[n++]=j; + #endif + } + + if (THREE) { + alln = n2; + n2 = pack_offset + maxnbors; + + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #ifdef LMP_INTEL_NBOR_COMPAT + #pragma ivdep + #else + #pragma simd + #endif + #endif + for (int u = n2; u < alln; u++) { + int which; + int addme = 1; + int j = neighptr[u]; + if (need_ic && j < 0) { + which = 0; + j = -j - 1; + } else + ofind_special(which, special, nspecial, i, tag[j]); + if (which) { + j = j ^ (which << SBBITS); + if (which < special_bound) addme = 0; + } + #ifdef LMP_INTEL_NBOR_COMPAT + if (addme) neighptr2[n2++] = j; + #else + neighptr2[n2++]=j; + #endif + } + } + } + #ifndef _LMP_INTEL_OFFLOAD if (exclude) { + neighptr2 = neighptr; int alln = n; - if (THREE) n = pack_offset; - else n = 0; - for (int u = pack_offset; u < alln; u++) { - const int j = neighptr[u]; - int pj = j; - if (need_ic) - if (pj < 0) pj = -j - 1; - const int jtype = x[pj].w; - if (exclusion(i,pj,itype,jtype,mask,molecule)) continue; - neighptr[n++] = j; + n = pack_offset; + + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #pragma ivdep + #endif + for (int u = n; u < alln; u++) { + int addme = 1; + const int js = neighptr[u]; + const int j = js & NEIGHMASK; + const int jtype = x[j].w; + if (exclusion(i,j,itype,jtype,mask,molecule)) addme = 0; + if (addme) neighptr2[n++] = js; } if (THREE) { alln = n2; n2 = pack_offset + maxnbors; - for (int u = pack_offset + maxnbors; u < alln; u++) { - const int j = neighptr[u]; - int pj = j; - if (need_ic) - if (pj < 0) pj = -j - 1; - const int jtype = x[pj].w; - if (exclusion(i,pj,itype,jtype,mask,molecule)) continue; - neighptr[n2++] = j; + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #pragma ivdep + #endif + for (int u = n2; u < alln; u++) { + int addme = 1; + const int js = neighptr[u]; + const int j = js & NEIGHMASK; + const int jtype = x[j].w; + if (exclusion(i,j,itype,jtype,mask,molecule)) addme = 0; + if (addme) neighptr2[n2++] = js; } } } #endif + int ns; if (THREE) { int alln = n; ns = n - pack_offset; atombin[i] = ns; + ns += n2 - pack_offset - maxnbors; + + #ifdef LMP_INTEL_3BODY_FAST n = lane; for (int u = pack_offset; u < alln; u++) { - neighptr[n] = neighptr[u]; + neighptr[n] = neighptr2[u]; n += pack_width; } - ns += n2 - pack_offset - maxnbors; + #endif + for (int u = pack_offset + maxnbors; u < n2; u++) { - neighptr[n] = neighptr[u]; + #ifdef LMP_INTEL_3BODY_FAST + neighptr[n] = neighptr2[u]; n += pack_width; + #else + neighptr[n++] = neighptr2[u]; + #endif } if (ns > maxnbors) *overflow = 1; } else @@ -512,34 +607,33 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, ilist[i] = i; cnumneigh[i] = ct; if (THREE) { + #ifdef LMP_INTEL_3BODY_FAST cnumneigh[i] += lane; + #endif numneigh[i] = ns; } else { - int edge = n & (pad_width - 1); - if (edge) { - const int pad_end = n + (pad_width - edge); - #if defined(LMP_SIMD_COMPILER) - #pragma vector aligned - #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \ - avg=INTEL_COMPILE_WIDTH/2 - #endif - for ( ; n < pad_end; n++) - neighptr[n] = e_nall; - } numneigh[i] = n; + int pad_end = n; + IP_PRE_neighbor_pad(pad_end, offload); + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \ + avg=INTEL_COMPILE_WIDTH/2 + #endif + for ( ; n < pad_end; n++) + neighptr[n] = e_nall; } + #ifdef LMP_INTEL_3BODY_FAST if (THREE) { if (ns > max_chunk) max_chunk = ns; lane++; if (lane == pack_width) { ct += max_chunk * pack_width; - const int alignb = (INTEL_DATA_ALIGN / sizeof(int)); - const int edge = ct & (alignb - 1); - if (edge) ct += alignb - edge; + IP_PRE_edge_align(ct, sizeof(int)); neighptr = firstneigh + ct; + neighptr2 = neighptr; max_chunk = 0; - pack_offset = maxnbors * pack_width; lane = 0; if (ct + obound > list_size) { if (i < ito - 1) { @@ -548,12 +642,13 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, } } } - } else { + } else + #endif + { ct += n; - const int alignb = (INTEL_DATA_ALIGN / sizeof(int)); - const int edge = ct & (alignb - 1); - if (edge) ct += alignb - edge; + //IP_PRE_edge_align(ct, sizeof(int)); neighptr = firstneigh + ct; + if (THREE) neighptr2 = neighptr; if (ct + obound > list_size) { if (i < ito - 1) { *overflow = 1; @@ -573,14 +668,14 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, if (separate_buffers) { for (int i = ifrom; i < ito; ++i) { int * _noalias jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + int jnum = numneigh[i]; + if (!THREE) IP_PRE_neighbor_pad(jnum, offload); #if __INTEL_COMPILER+0 > 1499 #pragma vector aligned #pragma simd reduction(max:vlmax,vgmax) reduction(min:vlmin, vgmin) #endif for (int jj = 0; jj < jnum; jj++) { - int j = jlist[jj]; - if (need_ic && j < 0) j = -j - 1; + const int j = jlist[jj] & NEIGHMASK; if (j < nlocal) { if (j < vlmin) vlmin = j; if (j > vlmax) vlmax = j; @@ -615,72 +710,20 @@ void NPairIntel::bin_newton(const int offload, NeighList *list, ghost_offset = overflow[LMP_GHOST_MIN] - nlocal; nall_offset = nlocal + nghost; } - } // if separate_buffers - #endif - if (molecular) { for (int i = ifrom; i < ito; ++i) { int * _noalias jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; - - if (THREE) { - const int trip = jnum * pack_width; - for (int jj = 0; jj < trip; jj+=pack_width) { - const int j = jlist[jj]; - if (need_ic && j < 0) { - which = 0; - jlist[jj] = -j - 1; - } else - ofind_special(which, special, nspecial, i, tag[j]); - #ifdef _LMP_INTEL_OFFLOAD - if (j >= nlocal) { - if (j == e_nall) - jlist[jj] = nall_offset; - else if (which) - jlist[jj] = (j-ghost_offset) ^ (which << SBBITS); - else jlist[jj]-=ghost_offset; - } else - #endif - if (which) jlist[jj] = j ^ (which << SBBITS); - } - } else { - #if defined(LMP_SIMD_COMPILER) - #pragma vector aligned - #pragma simd - #endif - for (int jj = 0; jj < jnum; jj++) { - const int j = jlist[jj]; - if (need_ic && j < 0) { - which = 0; - jlist[jj] = -j - 1; - } else - ofind_special(which, special, nspecial, i, tag[j]); - #ifdef _LMP_INTEL_OFFLOAD - if (j >= nlocal) { - if (j == e_nall) - jlist[jj] = nall_offset; - else if (which) - jlist[jj] = (j-ghost_offset) ^ (which << SBBITS); - else jlist[jj]-=ghost_offset; - } else - #endif - if (which) jlist[jj] = j ^ (which << SBBITS); - } - } - } // for i - } // if molecular - #ifdef _LMP_INTEL_OFFLOAD - else if (separate_buffers) { - for (int i = ifrom; i < ito; ++i) { - int * _noalias jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + int jnum = numneigh[i]; + if (!THREE) IP_PRE_neighbor_pad(jnum, offload); int jj = 0; #pragma vector aligned #pragma simd for (jj = 0; jj < jnum; jj++) { - if (jlist[jj] >= nlocal) { - if (jlist[jj] == e_nall) jlist[jj] = nall_offset; - else jlist[jj] -= ghost_offset; + const int which = jlist[jj] >> SBBITS & 3; + const int j = jlist[jj] & NEIGHMASK; + if (j >= nlocal) { + if (j == e_nall) jlist[jj] = nall_offset; + else jlist[jj] = (j - ghost_offset) ^ (which << SBBITS); } } } diff --git a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp index 71aad95bc5..39fa9014db 100644 --- a/src/USER-INTEL/pair_buck_coul_cut_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_cut_intel.cpp @@ -142,6 +142,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag, ATOM_T * _noalias const x = buffers->get_x(offload); flt_t * _noalias const q = buffers->get_q(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const firstneigh = buffers->firstneigh(list); @@ -185,6 +186,7 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag, in(numneigh:length(0) alloc_if(0) free_if(0)) \ in(x:length(x_size) alloc_if(0) free_if(0)) \ in(q:length(q_size) alloc_if(0) free_if(0)) \ + in(ilist:length(0) alloc_if(0) free_if(0)) \ in(overflow:length(0) alloc_if(0) free_if(0)) \ in(astart,nthreads,qqrd2e,inum,nall,ntypes,vflag,eatom) \ in(f_stride,nlocal,minlocal,separate_flag,offload) \ @@ -221,15 +223,17 @@ void PairBuckCoulCutIntel::eval(const int offload, const int vflag, FORCE_T * _noalias const f = f_start + foff; if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T)); - for (int i = iifrom; i < iito; i += iip) { + for (int ii = iifrom; ii < iito; ii += iip) { + const int i = ilist[ii]; const int itype = x[i].w; const int ptr_off = itype * ntypes; const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off; const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off; const C_CUT_T * _noalias const c_cuti = c_cut + ptr_off; - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); acc_t fxtmp,fytmp,fztmp,fwtmp; acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5; diff --git a/src/USER-INTEL/pair_buck_coul_long_intel.cpp b/src/USER-INTEL/pair_buck_coul_long_intel.cpp index bba8a7b5e7..fe4d408a13 100644 --- a/src/USER-INTEL/pair_buck_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_buck_coul_long_intel.cpp @@ -142,6 +142,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag, ATOM_T * _noalias const x = buffers->get_x(offload); flt_t * _noalias const q = buffers->get_q(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const firstneigh = buffers->firstneigh(list); @@ -209,6 +210,7 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag, in(numneigh:length(0) alloc_if(0) free_if(0)) \ in(x:length(x_size) alloc_if(0) free_if(0)) \ in(q:length(q_size) alloc_if(0) free_if(0)) \ + in(ilist:length(0) alloc_if(0) free_if(0)) \ in(overflow:length(0) alloc_if(0) free_if(0)) \ in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \ in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \ @@ -255,15 +257,17 @@ void PairBuckCoulLongIntel::eval(const int offload, const int vflag, int * _noalias const tj = ccachei + toffs; int * _noalias const tjtype = ccachej + toffs; - for (int i = iifrom; i < iito; i += iip) { + for (int ii = iifrom; ii < iito; ii += iip) { + const int i = ilist[ii]; const int itype = x[i].w; const int ptr_off = itype * ntypes; const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off; const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off; const flt_t * _noalias const rho_invi = rho_inv + ptr_off; - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); acc_t fxtmp,fytmp,fztmp,fwtmp; acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5; diff --git a/src/USER-INTEL/pair_buck_intel.cpp b/src/USER-INTEL/pair_buck_intel.cpp index f5dde26393..8ce3d121e0 100644 --- a/src/USER-INTEL/pair_buck_intel.cpp +++ b/src/USER-INTEL/pair_buck_intel.cpp @@ -133,6 +133,7 @@ void PairBuckIntel::eval(const int offload, const int vflag, ATOM_T * _noalias const x = buffers->get_x(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const firstneigh = buffers->firstneigh(list); @@ -169,6 +170,7 @@ void PairBuckIntel::eval(const int offload, const int vflag, in(cnumneigh:length(0) alloc_if(0) free_if(0)) \ in(numneigh:length(0) alloc_if(0) free_if(0)) \ in(x:length(x_size) alloc_if(0) free_if(0)) \ + in(ilist:length(0) alloc_if(0) free_if(0)) \ in(overflow:length(0) alloc_if(0) free_if(0)) \ in(astart,nthreads,inum,nall,ntypes,vflag,eatom) \ in(f_stride,nlocal,minlocal,separate_flag,offload) \ @@ -205,14 +207,16 @@ void PairBuckIntel::eval(const int offload, const int vflag, FORCE_T * _noalias const f = f_start + foff; if (NEWTON_PAIR) memset(f + minlocal, 0, f_stride * sizeof(FORCE_T)); - for (int i = iifrom; i < iito; i += iip) { + for (int ii = iifrom; ii < iito; ii += iip) { + const int i = ilist[ii]; const int itype = x[i].w; const int ptr_off = itype * ntypes; const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off; const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off; - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); acc_t fxtmp,fytmp,fztmp,fwtmp; acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5; diff --git a/src/USER-INTEL/pair_dpd_intel.cpp b/src/USER-INTEL/pair_dpd_intel.cpp index cb8c06cacc..7c33ed21d3 100644 --- a/src/USER-INTEL/pair_dpd_intel.cpp +++ b/src/USER-INTEL/pair_dpd_intel.cpp @@ -171,6 +171,7 @@ void PairDPDIntel::eval(const int offload, const int vflag, lmp_vt *v = (lmp_vt *)atom->v[0]; const flt_t dtinvsqrt = 1.0/sqrt(update->dt); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const firstneigh = buffers->firstneigh(list); @@ -237,7 +238,8 @@ void PairDPDIntel::eval(const int offload, const int vflag, gamma = param[3].gamma; sigma = param[3].sigma; } - for (int i = iifrom; i < iito; i += iip) { + for (int ii = iifrom; ii < iito; ii += iip) { + const int i = ilist[ii]; int itype, ptr_off; const FC_PACKED1_T * _noalias parami; if (!ONETYPE) { @@ -246,8 +248,9 @@ void PairDPDIntel::eval(const int offload, const int vflag, parami = param + ptr_off; } - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); acc_t fxtmp, fytmp, fztmp, fwtmp; acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5; diff --git a/src/USER-INTEL/pair_eam_intel.cpp b/src/USER-INTEL/pair_eam_intel.cpp index 94799cdba2..201277e68d 100644 --- a/src/USER-INTEL/pair_eam_intel.cpp +++ b/src/USER-INTEL/pair_eam_intel.cpp @@ -164,8 +164,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, memory->destroy(rho); memory->destroy(fp); nmax = atom->nmax; - int edge = (nmax * sizeof(acc_t)) % INTEL_DATA_ALIGN; - if (edge) nmax += (INTEL_DATA_ALIGN - edge) / sizeof(acc_t); + IP_PRE_edge_align(nmax, sizeof(acc_t)); if (NEWTON_PAIR) memory->create(rho,nmax*comm->nthreads,"pair:rho"); else @@ -192,6 +191,7 @@ void PairEAMIntel::eval(const int offload, const int vflag, ATOM_T * _noalias const x = buffers->get_x(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const firstneigh = buffers->firstneigh(list); @@ -286,14 +286,16 @@ void PairEAMIntel::eval(const int offload, const int vflag, rhor_joff = rhor_ioff + _onetype * jstride; frho_ioff = fstride * _onetype; } - for (int i = iifrom; i < iito; ++i) { + for (int ii = iifrom; ii < iito; ++ii) { + const int i = ilist[ii]; int itype, rhor_ioff; if (!ONETYPE) { itype = x[i].w; rhor_ioff = istride * itype; } - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); const flt_t xtmp = x[i].x; const flt_t ytmp = x[i].y; @@ -411,7 +413,8 @@ void PairEAMIntel::eval(const int offload, const int vflag, #pragma vector aligned #pragma simd reduction(+:tevdwl) #endif - for (int i = iifrom; i < iito; ++i) { + for (int ii = iifrom; ii < iito; ++ii) { + const int i = ilist[ii]; int itype; if (!ONETYPE) itype = x[i].w; flt_t p = rho[i]*frdrho + (flt_t)1.0; @@ -457,7 +460,8 @@ void PairEAMIntel::eval(const int offload, const int vflag, // compute forces on each atom // loop over neighbors of my atoms - for (int i = iifrom; i < iito; ++i) { + for (int ii = iifrom; ii < iito; ++ii) { + const int i = ilist[ii]; int itype, rhor_ioff; const flt_t * _noalias scale_fi; if (!ONETYPE) { @@ -465,8 +469,9 @@ void PairEAMIntel::eval(const int offload, const int vflag, rhor_ioff = istride * itype; scale_fi = scale_f + itype*ntypes; } - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); acc_t fxtmp, fytmp, fztmp, fwtmp; acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5; @@ -761,14 +766,12 @@ void PairEAMIntel::ForceConst::set_ntypes(const int ntypes, if (ntypes > 0) { _cop = cop; _nr = nr + 1; - int edge = (_nr * sizeof(flt_t)) % INTEL_DATA_ALIGN; - if (edge) _nr += (INTEL_DATA_ALIGN - edge) / sizeof(flt_t); + IP_PRE_edge_align(_nr, sizeof(flt_t)); memory->create(rhor_spline_f,ntypes*ntypes*_nr,"fc.rhor_spline_f"); memory->create(rhor_spline_e,ntypes*ntypes*_nr,"fc.rhor_spline_e"); memory->create(z2r_spline_t,ntypes*ntypes*_nr,"fc.z2r_spline_t"); _nrho = nrho + 1; - edge = (_nrho * sizeof(flt_t)) % INTEL_DATA_ALIGN; - if (edge) _nrho += (INTEL_DATA_ALIGN - edge) / sizeof(flt_t); + IP_PRE_edge_align(_nrho, sizeof(flt_t)); memory->create(frho_spline_f,ntypes*_nrho,"fc.frho_spline_f"); memory->create(frho_spline_e,ntypes*_nrho,"fc.frho_spline_e"); memory->create(scale_f,ntypes,ntypes,"fc.scale_f"); diff --git a/src/USER-INTEL/pair_gayberne_intel.cpp b/src/USER-INTEL/pair_gayberne_intel.cpp index 1f05ad0efc..30941a7594 100644 --- a/src/USER-INTEL/pair_gayberne_intel.cpp +++ b/src/USER-INTEL/pair_gayberne_intel.cpp @@ -226,7 +226,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag, } #endif - // const int * _noalias const ilist = list->ilist; + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const firstneigh = buffers->firstneigh(list); @@ -287,6 +287,7 @@ void PairGayBerneIntel::eval(const int offload, const int vflag, in(numneigh:length(0) alloc_if(0) free_if(0)) \ in(x:length(x_size) alloc_if(0) free_if(0)) \ in(quat:length(nall+1) alloc_if(0) free_if(0)) \ + in(ilist:length(0) alloc_if(0) free_if(0)) \ in(overflow:length(0) alloc_if(0) free_if(0)) \ in(nthreads,inum,nall,ntypes,vflag,eatom,minlocal,separate_flag) \ in(astart,nlocal,f_stride,max_nbors,mu,gamma,upsilon,offload,pad_width) \ @@ -364,15 +365,16 @@ void PairGayBerneIntel::eval(const int offload, const int vflag, int * _noalias const jlist_form = jlist_formi + tid * max_nbors; int ierror = 0; - for (int i = iifrom; i < iito; i += iip) { - // const int i = ilist[ii]; + for (int ii = iifrom; ii < iito; ii += iip) { + const int i = ilist[ii]; const int itype = x[i].w; const int ptr_off = itype * ntypes; const FC_PACKED1_T * _noalias const ijci = ijc + ptr_off; const FC_PACKED2_T * _noalias const lj34i = lj34 + ptr_off; - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); const flt_t xtmp = x[i].x; const flt_t ytmp = x[i].y; @@ -428,15 +430,13 @@ void PairGayBerneIntel::eval(const int offload, const int vflag, } else multiple_forms = true; } - const int edge = packed_j & (pad_width - 1); - if (edge) { - const int packed_end = packed_j + (pad_width - edge); - #if defined(LMP_SIMD_COMPILER) - #pragma loop_count min=1, max=15, avg=8 - #endif - for ( ; packed_j < packed_end; packed_j++) - jlist_form[packed_j] = nall; - } + int packed_end = packed_j; + IP_PRE_neighbor_pad(packed_end, offload); + #if defined(LMP_SIMD_COMPILER) + #pragma loop_count min=1, max=15, avg=8 + #endif + for ( ; packed_j < packed_end; packed_j++) + jlist_form[packed_j] = nall; // ------------------------------------------------------------- diff --git a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp index 7485395bef..8e6395c388 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_charmm_intel.cpp @@ -136,6 +136,7 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag, ATOM_T * _noalias const x = buffers->get_x(offload); flt_t * _noalias const q = buffers->get_q(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const firstneigh = buffers->firstneigh(list); @@ -189,6 +190,7 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag, in(numneigh:length(0) alloc_if(0) free_if(0)) \ in(x:length(x_size) alloc_if(0) free_if(0)) \ in(q:length(q_size) alloc_if(0) free_if(0)) \ + in(ilist:length(0) alloc_if(0) free_if(0)) \ in(overflow:length(0) alloc_if(0) free_if(0)) \ in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \ in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \ @@ -238,16 +240,17 @@ void PairLJCharmmCoulCharmmIntel::eval(const int offload, const int vflag, int * _noalias const tj = ccachei + toffs; int * _noalias const tjtype = ccachej + toffs; - for (int i = iifrom; i < iito; i += iip) { - // const int i = ilist[ii]; + for (int ii = iifrom; ii < iito; ii += iip) { + const int i = ilist[ii]; const int itype = x[i].w; const int ptr_off = itype * ntypes; const flt_t * _noalias const cutsqi = cutsq + ptr_off; const LJ_T * _noalias const lji = lj + ptr_off; - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); acc_t fxtmp,fytmp,fztmp,fwtmp; acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5; diff --git a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp index 25cca59714..a01a4688a5 100644 --- a/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_charmm_coul_long_intel.cpp @@ -140,6 +140,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag, ATOM_T * _noalias const x = buffers->get_x(offload); flt_t * _noalias const q = buffers->get_q(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const firstneigh = buffers->firstneigh(list); @@ -210,6 +211,7 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag, in(numneigh:length(0) alloc_if(0) free_if(0)) \ in(x:length(x_size) alloc_if(0) free_if(0)) \ in(q:length(q_size) alloc_if(0) free_if(0)) \ + in(ilist:length(0) alloc_if(0) free_if(0)) \ in(overflow:length(0) alloc_if(0) free_if(0)) \ in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \ in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \ @@ -258,16 +260,17 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag, int * _noalias const tj = ccachei + toffs; int * _noalias const tjtype = ccachej + toffs; - for (int i = iifrom; i < iito; i += iip) { - // const int i = ilist[ii]; + for (int ii = iifrom; ii < iito; ii += iip) { + const int i = ilist[ii]; const int itype = x[i].w; const int ptr_off = itype * ntypes; const flt_t * _noalias const cutsqi = cutsq + ptr_off; const LJ_T * _noalias const lji = lj + ptr_off; - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); acc_t fxtmp,fytmp,fztmp,fwtmp; acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5; diff --git a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp index cb7381270d..ab0b5b3d55 100644 --- a/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_coul_long_intel.cpp @@ -139,6 +139,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag, ATOM_T * _noalias const x = buffers->get_x(offload); flt_t * _noalias const q = buffers->get_q(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const firstneigh = buffers->firstneigh(list); @@ -204,6 +205,7 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag, in(numneigh:length(0) alloc_if(0) free_if(0)) \ in(x:length(x_size) alloc_if(0) free_if(0)) \ in(q:length(q_size) alloc_if(0) free_if(0)) \ + in(ilist:length(0) alloc_if(0) free_if(0)) \ in(overflow:length(0) alloc_if(0) free_if(0)) \ in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \ in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \ @@ -250,15 +252,17 @@ void PairLJCutCoulLongIntel::eval(const int offload, const int vflag, int * _noalias const tj = ccachei + toffs; int * _noalias const tjtype = ccachej + toffs; - for (int i = iifrom; i < iito; i += iip) { + for (int ii = iifrom; ii < iito; ii += iip) { + const int i = ilist[ii]; const int itype = x[i].w; const int ptr_off = itype * ntypes; const C_FORCE_T * _noalias const c_forcei = c_force + ptr_off; const C_ENERGY_T * _noalias const c_energyi = c_energy + ptr_off; - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); acc_t fxtmp,fytmp,fztmp,fwtmp; acc_t sevdwl, secoul, sv0, sv1, sv2, sv3, sv4, sv5; diff --git a/src/USER-INTEL/pair_lj_cut_intel.cpp b/src/USER-INTEL/pair_lj_cut_intel.cpp index b16f6230cc..c973639709 100644 --- a/src/USER-INTEL/pair_lj_cut_intel.cpp +++ b/src/USER-INTEL/pair_lj_cut_intel.cpp @@ -148,6 +148,7 @@ void PairLJCutIntel::eval(const int offload, const int vflag, ATOM_T * _noalias const x = buffers->get_x(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const firstneigh = buffers->firstneigh(list); @@ -207,7 +208,8 @@ void PairLJCutIntel::eval(const int offload, const int vflag, lj4 = lj34[3].lj4; offset = ljc12o[3].offset; } - for (int i = iifrom; i < iito; i += iip) { + for (int ii = iifrom; ii < iito; ii += iip) { + const int i = ilist[ii]; int itype, ptr_off; const FC_PACKED1_T * _noalias ljc12oi; const FC_PACKED2_T * _noalias lj34i; @@ -217,9 +219,9 @@ void PairLJCutIntel::eval(const int offload, const int vflag, ljc12oi = ljc12o + ptr_off; lj34i = lj34 + ptr_off; } - - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + int jnum = numneigh[ii]; + IP_PRE_neighbor_pad(jnum, offload); acc_t fxtmp, fytmp, fztmp, fwtmp; acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5; diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp index 421de91ee9..d1d52270be 100644 --- a/src/USER-INTEL/pair_sw_intel.cpp +++ b/src/USER-INTEL/pair_sw_intel.cpp @@ -42,7 +42,6 @@ #include "suffix.h" #ifdef LMP_USE_AVXCD -#define OUTER_CHUNK 1 #include "intel_simd.h" using namespace ip_simd; #endif @@ -185,6 +184,7 @@ void PairSWIntel::eval(const int offload, const int vflag, IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall); ATOM_T * _noalias const x = buffers->get_x(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneighhalf = buffers->get_atombin(); const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); @@ -230,6 +230,7 @@ void PairSWIntel::eval(const int offload, const int vflag, in(cnumneigh:length(0) alloc_if(0) free_if(0)) \ in(numneigh:length(0) alloc_if(0) free_if(0)) \ in(x:length(x_size) alloc_if(0) free_if(0)) \ + in(ilist:length(0) alloc_if(0) free_if(0)) \ in(numneighhalf:length(0) alloc_if(0) free_if(0)) \ in(overflow:length(0) alloc_if(0) free_if(0)) \ in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \ @@ -298,7 +299,8 @@ void PairSWIntel::eval(const int offload, const int vflag, } } - for (int i = iifrom; i < iito; i += iip) { + for (int ii = iifrom; ii < iito; ii += iip) { + const int i = ilist[ii]; int itype, itype_offset; const flt_t xtmp = x[i].x; const flt_t ytmp = x[i].y; @@ -309,9 +311,9 @@ void PairSWIntel::eval(const int offload, const int vflag, itype_offset = itype * ntypes; } - const int * _noalias const jlist = firstneigh + cnumneigh[i]; - const int jnum = numneigh[i]; - const int jnumhalf = numneighhalf[i]; + const int * _noalias const jlist = firstneigh + cnumneigh[ii]; + const int jnum = numneigh[ii]; + const int jnumhalf = numneighhalf[ii]; acc_t fxtmp, fytmp, fztmp, fwtmp; acc_t sevdwl; @@ -346,9 +348,13 @@ void PairSWIntel::eval(const int offload, const int vflag, } } - int ejrem = ejnum & (pad_width - 1); - if (ejrem) ejrem = pad_width - ejrem; - const int ejnum_pad = ejnum + ejrem; + int ejnum_pad = ejnum; + IP_PRE_neighbor_pad(ejnum_pad, offload); + #if defined(LMP_SIMD_COMPILER) + #pragma vector aligned + #pragma loop_count min=1, max=INTEL_COMPILE_WIDTH-1, \ + avg=INTEL_COMPILE_WIDTH/2 + #endif for (int jj = ejnum; jj < ejnum_pad; jj++) { tdelx[jj] = (flt_t)0.0; tdely[jj] = (flt_t)0.0; @@ -594,6 +600,7 @@ void PairSWIntel::eval(const int offload, const int vflag, IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall); ATOM_T * _noalias const x = buffers->get_x(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneighhalf = buffers->get_atombin(); const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); @@ -641,6 +648,7 @@ void PairSWIntel::eval(const int offload, const int vflag, in(cnumneigh:length(0) alloc_if(0) free_if(0)) \ in(numneigh:length(0) alloc_if(0) free_if(0)) \ in(x:length(x_size) alloc_if(0) free_if(0)) \ + in(ilist:length(0) alloc_if(0) free_if(0)) \ in(numneighhalf:length(0) alloc_if(0) free_if(0)) \ in(overflow:length(0) alloc_if(0) free_if(0)) \ in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \ @@ -714,24 +722,24 @@ void PairSWIntel::eval(const int offload, const int vflag, } } - SIMD_int ilist = SIMD_set(0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15); const SIMD_int goffset = SIMD_set(0,16,32,48,64,80,96,112,128, 144,160,176,192,208,224,240); - ilist = ilist + iifrom; acc_t * const dforce = &(f[0].x); for (int i = iifrom; i < iito; i += iip) { - SIMD_mask imask = ilist < iito; + SIMD_int ilistv = SIMD_load(ilist + i); + SIMD_int goffset = ilistv * 16; + SIMD_mask imask = ilistv < iito; SIMD_flt_t xtmp, ytmp, ztmp; SIMD_int itype, itype_offset; if (ONETYPE) - SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp); + SIMD_atom_gather(imask, &(x[0].x), goffset, xtmp, ytmp, ztmp); else { - SIMD_atom_gather(imask, &(x[i].x), goffset, xtmp, ytmp, ztmp, itype); + SIMD_atom_gather(imask, &(x[0].x), goffset, xtmp, ytmp, ztmp, itype); itype_offset = itype * ntypes; } - #ifdef OUTER_CHUNK + #ifdef LMP_INTEL_3BODY_FAST const int* ng = firstneigh + cnumneigh[i] - swidth; #else SIMD_int ng = SIMD_load(cnumneigh + i); @@ -765,7 +773,7 @@ void PairSWIntel::eval(const int offload, const int vflag, for (int jj = 0; jj < jnum_max; jj++) { SIMD_mask jmask = jj < jnum; - #ifdef OUTER_CHUNK + #ifdef LMP_INTEL_3BODY_FAST ng += swidth; SIMD_int j = SIMD_load(ng); #else @@ -1025,15 +1033,15 @@ void PairSWIntel::eval(const int offload, const int vflag, } } // for jj second loop - SIMD_iforce_update(imask, &(f[i].x), goffset, fxtmp, fytmp, fztmp, + SIMD_iforce_update(imask, &(f[0].x), goffset, fxtmp, fytmp, fztmp, EFLAG, eatom, fwtmp); if (is_same::value == 0) { imask = imask >> 8; - SIMD_iforce_update(imask, &(f[i+8].x), goffset, fxtmp2, fytmp2, + SIMD_int goffset2 = _mm512_shuffle_i32x4(goffset, goffset, 238); + SIMD_iforce_update(imask, &(f[0].x), goffset2, fxtmp2, fytmp2, fztmp2, EFLAG, eatom, fwtmp2); } if (EFLAG) oevdwl += SIMD_sum(sevdwl); - ilist = ilist + iip; } // for ii IP_PRE_fdotr_reduce_omp(1, nall, minlocal, nthreads, f_start, f_stride, diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp index c772546928..584b371784 100644 --- a/src/USER-INTEL/pair_tersoff_intel.cpp +++ b/src/USER-INTEL/pair_tersoff_intel.cpp @@ -208,6 +208,7 @@ struct IntelKernelTersoff : public lmp_intel::vector_routines const int * _noalias const cnumneigh, const int * _noalias const firstneigh, int ntypes, typename IntelBuffers::atom_t * _noalias const x, + const int * _noalias const ilist, const c_inner_t * _noalias const c_inner, const c_outer_t * _noalias const c_outer, typename IntelBuffers::vec3_acc_t * _noalias const f, @@ -271,6 +272,7 @@ void PairTersoffIntel::eval(const int offload, const int vflag, tagint * _noalias tag = this->atom->tag; flt_t * _noalias const q = buffers->get_q(offload); + const int * _noalias const ilist = list->ilist; const int * _noalias const numneigh = list->numneigh; const int * _noalias const cnumneigh = buffers->cnumneigh(list); const int * _noalias const numneighhalf = buffers->get_atombin(); @@ -311,6 +313,7 @@ void PairTersoffIntel::eval(const int offload, const int vflag, in(numneigh:length(0) alloc_if(0) free_if(0)) \ in(numneighhalf:length(0) alloc_if(0) free_if(0)) \ in(x:length(x_size) alloc_if(0) free_if(0)) \ + in(ilist:length(0) alloc_if(0) free_if(0)) \ in(overflow:length(0) alloc_if(0) free_if(0)) \ in(astart,nthreads,inum,nall,ntypes,vflag,eatom) \ in(f_stride,nlocal,minlocal,separate_flag,offload) \ @@ -349,8 +352,9 @@ void PairTersoffIntel::eval(const int offload, const int vflag, { acc_t sevdwl; sevdwl = 0.; - #define ARGS iito, iifrom, eatom, vflag, numneigh, numneighhalf, cnumneigh, \ - firstneigh, ntypes, x, c_inner, c_outer, f, &sevdwl + #define ARGS iito, iifrom, eatom, vflag, numneigh, numneighhalf, \ + cnumneigh, firstneigh, ntypes, x, ilist, c_inner, \ + c_outer, f, &sevdwl // Pick the variable i algorithm under specific conditions // do use scalar algorithm with very short vectors int VL = lmp_intel::vector_routines::VL; @@ -1135,6 +1139,7 @@ void IntelKernelTersoff::kernel( const int * _noalias const cnumneigh, const int * _noalias const firstneigh, int ntypes, typename IntelBuffers::atom_t * _noalias const x, + const int * _noalias const ilist, const c_inner_t * _noalias const c_inner, const c_outer_t * _noalias const c_outer, typename IntelBuffers::vec3_acc_t * _noalias const f, @@ -1155,12 +1160,12 @@ void IntelKernelTersoff::kernel( for (ii = iifrom; ii < iito; ii++) { // Right now this loop is scalar, to allow for the compiler to do // its prefetching magic. - int i = ii; + int i = ilist[ii]; int w_i = x[i].w; flt_t x_i = x[i].x; flt_t y_i = x[i].y; flt_t z_i = x[i].z; - int jlist_off_i = cnumneigh[i]; + int jlist_off_i = cnumneigh[ii]; int jnum = numneigh[ii]; for (jj = 0; jj < jnum; jj++) { int j = firstneigh[jlist_off_i + jj] & NEIGHMASK; @@ -1173,7 +1178,7 @@ void IntelKernelTersoff::kernel( if (rsq < cutsq) { is[compress_idx] = ii; js[compress_idx] = j; - if (jj < numneighhalf[i]) + if (jj < numneighhalf[ii]) repulsive_flag[compress_idx] = 1; compress_idx += 1; } diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp index 962202e228..5dd0da1939 100644 --- a/src/USER-INTEL/verlet_lrt_intel.cpp +++ b/src/USER-INTEL/verlet_lrt_intel.cpp @@ -157,7 +157,7 @@ void VerletLRTIntel::setup(int flag) pthread_create(&_kspace_thread, &_kspace_attr, &VerletLRTIntel::k_launch_loop, this); #elif defined(_LMP_INTEL_LRT_11) - std::thread kspace_thread; + std::thread _kspace_thread; if (kspace_compute_flag) _kspace_thread=std::thread([=]{ _intel_kspace->compute_first(eflag, vflag); }); diff --git a/src/USER-INTEL/verlet_lrt_intel.h b/src/USER-INTEL/verlet_lrt_intel.h index 7380cc6376..6c44ba7e57 100644 --- a/src/USER-INTEL/verlet_lrt_intel.h +++ b/src/USER-INTEL/verlet_lrt_intel.h @@ -24,14 +24,20 @@ IntegrateStyle(verlet/lrt/intel,VerletLRTIntel) #include "pppm_intel.h" #ifdef LMP_INTEL_USELRT -#ifdef LMP_INTEL_LRT11 -#define _LMP_INTEL_LRT_11 -#include -#else -#define _LMP_INTEL_LRT_PTHREAD -#include -#endif - + #if defined(LMP_INTEL_LRT11) || defined(__APPLE__) + #if __cplusplus > 199711L + #define _LMP_INTEL_LRT_11 + #include + #else + #undef LMP_INTEL_USELRT + #ifdef LMP_INTEL_LRT11 + #error C++11 support required for LMP_INTEL_LRT11 define + #endif + #endif + #else + #define _LMP_INTEL_LRT_PTHREAD + #include + #endif #endif namespace LAMMPS_NS { From 80cca7c4c186e34febf833d107a951fc90b93be2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Jun 2018 06:57:05 -0400 Subject: [PATCH 111/158] make has_XXX_support functions static, so they can be called without having to create an instance of Info, which requires a fully instantiation of the LAMMPS and Pointers classes --- src/info.cpp | 10 +++++----- src/info.h | 10 +++++----- 2 files changed, 10 insertions(+), 10 deletions(-) diff --git a/src/info.cpp b/src/info.cpp index 0d11836826..a053e2af60 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1143,7 +1143,7 @@ static void print_columns(FILE* fp, vector & styles) } } -bool Info::has_gzip_support() const { +bool Info::has_gzip_support() { #ifdef LAMMPS_GZIP return true; #else @@ -1151,7 +1151,7 @@ bool Info::has_gzip_support() const { #endif } -bool Info::has_png_support() const { +bool Info::has_png_support() { #ifdef LAMMPS_PNG return true; #else @@ -1159,7 +1159,7 @@ bool Info::has_png_support() const { #endif } -bool Info::has_jpeg_support() const { +bool Info::has_jpeg_support() { #ifdef LAMMPS_JPEG return true; #else @@ -1167,7 +1167,7 @@ bool Info::has_jpeg_support() const { #endif } -bool Info::has_ffmpeg_support() const { +bool Info::has_ffmpeg_support() { #ifdef LAMMPS_FFMPEG return true; #else @@ -1175,7 +1175,7 @@ bool Info::has_ffmpeg_support() const { #endif } -bool Info::has_exceptions() const { +bool Info::has_exceptions() { #ifdef LAMMPS_EXCEPTIONS return true; #else diff --git a/src/info.h b/src/info.h index fb7ca58c47..7d267f6242 100644 --- a/src/info.h +++ b/src/info.h @@ -33,11 +33,11 @@ class Info : protected Pointers { bool is_defined(const char *, const char *); bool is_available(const char *, const char *); - bool has_gzip_support() const; - bool has_png_support() const; - bool has_jpeg_support() const; - bool has_ffmpeg_support() const; - bool has_exceptions() const; + static bool has_gzip_support(); + static bool has_png_support(); + static bool has_jpeg_support(); + static bool has_ffmpeg_support(); + static bool has_exceptions(); char **get_variable_names(int &num); From e25b6c81ee622df48a4ad564898c9e8f66dc14be Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Jun 2018 06:58:31 -0400 Subject: [PATCH 112/158] use a more conventional way to generate and include the lmpinstalledpkgs.h file --- src/Makefile | 5 ++++- src/lammps.cpp | 4 ++-- 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/src/Makefile b/src/Makefile index 29164e4e32..31d3aebf54 100644 --- a/src/Makefile +++ b/src/Makefile @@ -153,10 +153,13 @@ help: lmpinstalledpkgs.h: $(SRC) $(INC) @echo 'Gathering installed package information (may take a little while)' - @echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' > lmpinstalledpkgs.tmp + @echo '#ifndef LMP_INSTALLED_PKGS' > lmpinstalledpkgs.tmp + @echo '#define LMP_INSTALLED_PKGS' >> lmpinstalledpkgs.tmp + @echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' >> lmpinstalledpkgs.tmp @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \ [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package \(.*\)"/"\1",/' >> lmpinstalledpkgs.tmp || :; done @echo ' NULL };' >> lmpinstalledpkgs.tmp + @echo '#endif' >> lmpinstalledpkgs.tmp @if [ -f lmpinstalledpkgs.h ]; \ then test "`diff --brief lmpinstalledpkgs.tmp lmpinstalledpkgs.h`" != "" && \ mv lmpinstalledpkgs.tmp lmpinstalledpkgs.h || rm lmpinstalledpkgs.tmp ; \ diff --git a/src/lammps.cpp b/src/lammps.cpp index 44df7b5a13..bcecccb5cc 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -51,6 +51,8 @@ #include "version.h" #include "error.h" +#include "lmpinstalledpkgs.h" + using namespace LAMMPS_NS; static void print_style(FILE *fp, const char *str, int &pos); @@ -978,8 +980,6 @@ void print_style(FILE *fp, const char *str, int &pos) } } -#include "lmpinstalledpkgs.h" - void LAMMPS::print_config(FILE *fp) { const char *pkg; From 2f11f2d7b253ba6fac3dc530073be019f95d0a38 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Jun 2018 06:59:09 -0400 Subject: [PATCH 113/158] query compile time settings in Info class --- src/lammps.cpp | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/lammps.cpp b/src/lammps.cpp index bcecccb5cc..5a572f6b7c 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -985,7 +985,13 @@ void LAMMPS::print_config(FILE *fp) const char *pkg; int ncword, ncline = 0; - fputs("Installed packages:\n\n",fp); + fputs("Active compile time flags:\n\n",fp); + if (Info::has_gzip_support()) fputs("-DLAMMPS_GZIP\n",fp); + if (Info::has_png_support()) fputs("-DLAMMPS_PNG\n",fp); + if (Info::has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",fp); + if (Info::has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",fp); + + fputs("\nInstalled packages:\n\n",fp); for (int i = 0; NULL != (pkg = installed_packages[i]); ++i) { ncword = strlen(pkg); if (ncline + ncword > 78) { From dcdc7877a41ca9107be980cc21effc7c2f9bd862 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Jun 2018 07:05:09 -0400 Subject: [PATCH 114/158] make compile time output more consistent and complete --- cmake/CMakeLists.txt | 5 +++-- src/Makefile | 4 ++-- src/lammps.cpp | 1 + 3 files changed, 6 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index f5346dec74..843619a266 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -801,13 +801,14 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR}) ###################################### # Generate lmpinstalledpkgs.h ###################################### -set(temp "const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n") +set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n") +set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n") foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) if(PKG_${PKG}) set(temp "${temp} \"${PKG}\",\n") endif() endforeach() -set(temp "${temp} NULL\n};\n\n") +set(temp "${temp} NULL\n};\n#endif\n\n") message(STATUS "Generating lmpinstalledpkgs.h...") file(WRITE "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${temp}" ) execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h.tmp" "${LAMMPS_STYLE_HEADERS_DIR}/lmpinstalledpkgs.h") diff --git a/src/Makefile b/src/Makefile index 31d3aebf54..bd658e562c 100644 --- a/src/Makefile +++ b/src/Makefile @@ -153,8 +153,8 @@ help: lmpinstalledpkgs.h: $(SRC) $(INC) @echo 'Gathering installed package information (may take a little while)' - @echo '#ifndef LMP_INSTALLED_PKGS' > lmpinstalledpkgs.tmp - @echo '#define LMP_INSTALLED_PKGS' >> lmpinstalledpkgs.tmp + @echo '#ifndef LMP_INSTALLED_PKGS_H' > lmpinstalledpkgs.tmp + @echo '#define LMP_INSTALLED_PKGS_H' >> lmpinstalledpkgs.tmp @echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' >> lmpinstalledpkgs.tmp @for p in $(PACKAGEUC) $(PACKUSERUC); do info=$$($(SHELL) Package.sh $$p installed); \ [ -n "$$info" ] && echo "\"$$info\"" | sed -e 's/".*package \(.*\)"/"\1",/' >> lmpinstalledpkgs.tmp || :; done diff --git a/src/lammps.cpp b/src/lammps.cpp index 5a572f6b7c..df6519f9f4 100644 --- a/src/lammps.cpp +++ b/src/lammps.cpp @@ -990,6 +990,7 @@ void LAMMPS::print_config(FILE *fp) if (Info::has_png_support()) fputs("-DLAMMPS_PNG\n",fp); if (Info::has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",fp); if (Info::has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",fp); + if (Info::has_exceptions()) fputs("-DLAMMPS_EXCEPTIONS\n",fp); fputs("\nInstalled packages:\n\n",fp); for (int i = 0; NULL != (pkg = installed_packages[i]); ++i) { From 92f0f19df640277b4b8c6654a331b9f68bc046b1 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Jun 2018 07:26:33 -0400 Subject: [PATCH 115/158] make info config output of compile time defines consistent with lmp_ -h --- src/info.cpp | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/info.cpp b/src/info.cpp index a053e2af60..7b2165bf70 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -266,6 +266,13 @@ void Info::command(int narg, char **arg) fprintf(out,"sizeof(tagint): %3d-bit\n",(int)sizeof(tagint)*8); fprintf(out,"sizeof(bigint): %3d-bit\n",(int)sizeof(bigint)*8); + fputs("\nActive compile time flags:\n\n",out); + if (has_gzip_support()) fputs("-DLAMMPS_GZIP\n",out); + if (has_png_support()) fputs("-DLAMMPS_PNG\n",out); + if (has_jpeg_support()) fputs("-DLAMMPS_JPEG\n",out); + if (has_ffmpeg_support()) fputs("-DLAMMPS_FFMPEG\n",out); + if (has_exceptions()) fputs("-DLAMMPS_EXCEPTIONS\n",out); + const char *pkg; int ncword, ncline = 0; From 04d040b863d457bf9ac9e592cb7fee1e8d770f45 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Jun 2018 07:57:03 -0400 Subject: [PATCH 116/158] update make purge list and fix checking for styles and installed package files in cmake --- cmake/CMakeLists.txt | 21 +++++++++++++++++---- src/Purge.list | 8 ++++++++ 2 files changed, 25 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 8bc079fd85..e5eec31ebb 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -25,15 +25,28 @@ endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) file(GLOB SRC_FILES ${LAMMPS_SOURCE_DIR}/*.cpp) list(SORT SRC_FILES) -# check for files installed by make-based buildsystem + +# check for files auto-generated by make-based buildsystem +# this is fast, so check for it all the time +message(STATUS "Running check for auto-generated files from make-based build system") +file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h) +list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h) +foreach(_SRC ${SRC_AUTOGEN_FILES}) + get_filename_component(FILENAME "${_SRC}" NAME) + if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME}) + message(FATAL_ERROR "\nFound file(s) generated by the make-based build system.\nPlease run 'make -C ${LAMMPS_SOURCE_DIR} purge'") + endif() +endforeach() + +# check for files installed by make-based buildsystem # only run this time consuming check if there are new files if(NOT SRC_FILES STREQUAL SRC_FILES_CACHED) file(GLOB SRC_PKG_FILES ${LAMMPS_SOURCE_DIR}/*/*.cpp) - message(STATUS "Running check for installed package (this might take a while)") - foreach(_SRC SRC_PKG_FILES) + message(STATUS "Running check for packages installed with 'make yes-' (this may take a while)") + foreach(_SRC ${SRC_PKG_FILES}) get_filename_component(FILENAME "${_SRC}" NAME) if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME}) - message(FATAL_ERROR "Found packages installed by the make-based buildsystem, please run 'make -C ${LAMMPS_SOURCE_DIR} no-all purge'") + message(FATAL_ERROR "\nFound package(s) installed by the make-based build system\nPlease run 'make -C ${LAMMPS_SOURCE_DIR} no-all purge'") endif() endforeach() set(SRC_FILES_CACHED "${SRC_FILES}" CACHE INTERNAL "List of file in LAMMPS_SOURCE_DIR" FORCE) diff --git a/src/Purge.list b/src/Purge.list index 2e854ead3d..402fc409e6 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -1,6 +1,7 @@ # auto-generated style files style_angle.h style_atom.h +style_body.h style_bond.h style_command.h style_compute.h @@ -12,10 +13,17 @@ style_integrate.h style_kspace.h style_minimize.h style_pair.h +style_reader.h style_region.h style_neigh_bin.h style_neigh_pair.h style_neigh_stencil.h +style_nbin.h +style_npair.h +style_nstencil.h +style_ntopo.h +# other auto-generated files +lmpinstalledpkgs.h # deleted on 4 April 2018 pair_kim_version.h # deleted on 15 December 2017 From 62984c1de0f2cfe7dfdb027d16194b07d3e4f387 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Jun 2018 08:02:17 -0400 Subject: [PATCH 117/158] small tweaks: improve messages and comments --- cmake/CMakeLists.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index e5eec31ebb..3dc1dac00c 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -34,19 +34,19 @@ list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h) foreach(_SRC ${SRC_AUTOGEN_FILES}) get_filename_component(FILENAME "${_SRC}" NAME) if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME}) - message(FATAL_ERROR "\nFound file(s) generated by the make-based build system.\nPlease run 'make -C ${LAMMPS_SOURCE_DIR} purge'") + message(FATAL_ERROR "\nFound header file(s) generated by the make-based build system.\nPlease run 'make -C ${LAMMPS_SOURCE_DIR} purge' to remove") endif() endforeach() -# check for files installed by make-based buildsystem -# only run this time consuming check if there are new files +# check for files from packages installed by the make-based buildsystem +# this is slow, so only run this check if there are new files if(NOT SRC_FILES STREQUAL SRC_FILES_CACHED) file(GLOB SRC_PKG_FILES ${LAMMPS_SOURCE_DIR}/*/*.cpp) message(STATUS "Running check for packages installed with 'make yes-' (this may take a while)") foreach(_SRC ${SRC_PKG_FILES}) get_filename_component(FILENAME "${_SRC}" NAME) if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME}) - message(FATAL_ERROR "\nFound package(s) installed by the make-based build system\nPlease run 'make -C ${LAMMPS_SOURCE_DIR} no-all purge'") + message(FATAL_ERROR "\nFound package(s) installed by the make-based build system\nPlease run 'make -C ${LAMMPS_SOURCE_DIR} no-all purge' to uninstall") endif() endforeach() set(SRC_FILES_CACHED "${SRC_FILES}" CACHE INTERNAL "List of file in LAMMPS_SOURCE_DIR" FORCE) From 35f5a685f67a583daeb970d6a41e3ff3b3f29b75 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 22 Jun 2018 08:17:32 -0400 Subject: [PATCH 118/158] small change to preempt a possible merge conflict --- src/Purge.list | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/Purge.list b/src/Purge.list index 76c31a86ed..145b4f284c 100644 --- a/src/Purge.list +++ b/src/Purge.list @@ -16,8 +16,11 @@ style_region.h style_neigh_bin.h style_neigh_pair.h style_neigh_stencil.h +style_nbin.h +style_npair.h +style_nstencil.h +style_ntopo.h # other auto-generated files -lmpcompiledate.h lmpinstalledpkgs.h # deleted on 4 April 2018 pair_kim_version.h From ac41cc2c9a07c6016da237f363e3d616591451c6 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 22 Jun 2018 09:02:10 -0600 Subject: [PATCH 119/158] cmake: add GPU_PREC status output --- cmake/CMakeLists.txt | 1 + 1 file changed, 1 insertion(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 8bc079fd85..cb69160797 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -914,6 +914,7 @@ if(ENABLED_GPU) elseif(GPU_API STREQUAL "OpenCL") message(STATUS "OCL Tune: ${OCL_TUNE}") endif() + message(STATUS "GPU Precision: ${GPU_PREC}") endif() if(PKG_KSPACE) message(STATUS "Using ${FFT} as FFT") From 3f17d33fbe0107cced8ad27da3cc3a5aca516814 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 22 Jun 2018 11:06:12 -0600 Subject: [PATCH 120/158] cmake: add BUILD_LIB option --- cmake/CMakeLists.txt | 56 ++++++++++++++++++++++++++++++-------------- 1 file changed, 38 insertions(+), 18 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index cb69160797..32c6e82920 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -57,9 +57,17 @@ endif() ######################################################################## # User input options # ######################################################################## -option(BUILD_SHARED_LIBS "Build shared libs" OFF) -if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg - set(CMAKE_POSITION_INDEPENDENT_CODE ON) +option(BUILD_LIB "Build LAMMPS library" OFF) +if(BUILD_LIB) + option(BUILD_SHARED_LIBS "Build shared library" OFF) + if(BUILD_SHARED_LIBS) # for all pkg libs, mpi_stubs and linalg + set(CMAKE_POSITION_INDEPENDENT_CODE ON) + endif() + set(LIB_SUFFIX "" CACHE STRING "Suffix to append to liblammps and pkg-config file") + mark_as_advanced(LIB_SUFFIX) + if(LIB_SUFFIX) + set(LIB_SUFFIX "_${LIB_SUFFIX}") + endif() endif() option(DEVELOPER_MODE "Enable developer mode" OFF) mark_as_advanced(DEVELOPER_MODE) @@ -102,7 +110,7 @@ if(LAMMPS_EXCEPTIONS) set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS") endif() -set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary and liblammps (WON'T enable any features automatically") +set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically") mark_as_advanced(LAMMPS_MACHINE) if(LAMMPS_MACHINE) set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}") @@ -213,7 +221,7 @@ if(PKG_PYTHON) add_definitions(-DLMP_PYTHON) include_directories(${PYTHON_INCLUDE_DIR}) list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) - if(BUILD_SHARED_LIBS) + if(BUILDLIB AND BUILD_SHARED_LIBS) if(NOT PYTHON_INSTDIR) execute_process(COMMAND ${PYTHON_EXECUTABLE} -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" @@ -800,28 +808,40 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR}) ########################################### # Actually add executable and lib to build ############################################ -add_library(lammps ${LIB_SOURCES}) get_property(LANGUAGES GLOBAL PROPERTY ENABLED_LANGUAGES) list (FIND LANGUAGES "Fortran" _index) if (${_index} GREATER -1) list(APPEND LAMMPS_LINK_LIBS ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) endif() list(REMOVE_DUPLICATES LAMMPS_LINK_LIBS) -target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) -if(LAMMPS_DEPS) - add_dependencies(lammps ${LAMMPS_DEPS}) -endif() -set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_MACHINE}) -if(BUILD_SHARED_LIBS) - set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) - install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) - install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) - configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc @ONLY) - install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_MACHINE}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) +if(BUILD_LIB) + add_library(lammps ${LIB_SOURCES}) + target_link_libraries(lammps ${LAMMPS_LINK_LIBS}) + if(LAMMPS_DEPS) + add_dependencies(lammps ${LAMMPS_DEPS}) + endif() + set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LIB_SUFFIX}) + if(BUILD_SHARED_LIBS) + set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) + install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) + install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) + configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc @ONLY) + install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) + endif() +else() + list(APPEND LMP_SOURCES ${LIB_SOURCES}) endif() add_executable(lmp ${LMP_SOURCES}) -target_link_libraries(lmp lammps) +if(BUILD_LIB) + target_link_libraries(lmp lammps) +else() + target_link_libraries(lmp ${LAMMPS_LINK_LIBS}) + if(LAMMPS_DEPS) + add_dependencies(lmp ${LAMMPS_DEPS}) + endif() +endif() + set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE}) install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) if(ENABLE_TESTING) From cb7b23e2201744b9558d1f3cbbf4225c84d8bc25 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 22 Jun 2018 11:11:09 -0600 Subject: [PATCH 121/158] cmake: add BUILD_EXE option --- cmake/CMakeLists.txt | 46 +++++++++++++++++++++++++++----------------- 1 file changed, 28 insertions(+), 18 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 32c6e82920..e64e44995d 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -57,6 +57,15 @@ endif() ######################################################################## # User input options # ######################################################################## +option(BUILD_EXE "Build lmp binary" ON) +if(BUILD_EXE) + set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically") + mark_as_advanced(LAMMPS_MACHINE) + if(LAMMPS_MACHINE) + set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}") + endif() +endif() + option(BUILD_LIB "Build LAMMPS library" OFF) if(BUILD_LIB) option(BUILD_SHARED_LIBS "Build shared library" OFF) @@ -69,6 +78,11 @@ if(BUILD_LIB) set(LIB_SUFFIX "_${LIB_SUFFIX}") endif() endif() + +if(NOT BUILD_EXE AND NOT BUILD_LIB) + message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE") +endif() + option(DEVELOPER_MODE "Enable developer mode" OFF) mark_as_advanced(DEVELOPER_MODE) option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF) @@ -110,12 +124,6 @@ if(LAMMPS_EXCEPTIONS) set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS") endif() -set(LAMMPS_MACHINE "" CACHE STRING "Suffix to append to lmp binary (WON'T enable any features automatically") -mark_as_advanced(LAMMPS_MACHINE) -if(LAMMPS_MACHINE) - set(LAMMPS_MACHINE "_${LAMMPS_MACHINE}") -endif() - option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) option(ENABLE_TESTING "Enable testing" OFF) @@ -832,20 +840,22 @@ else() list(APPEND LMP_SOURCES ${LIB_SOURCES}) endif() -add_executable(lmp ${LMP_SOURCES}) -if(BUILD_LIB) - target_link_libraries(lmp lammps) -else() - target_link_libraries(lmp ${LAMMPS_LINK_LIBS}) - if(LAMMPS_DEPS) - add_dependencies(lmp ${LAMMPS_DEPS}) +if(BUILD_EXE) + add_executable(lmp ${LMP_SOURCES}) + if(BUILD_LIB) + target_link_libraries(lmp lammps) + else() + target_link_libraries(lmp ${LAMMPS_LINK_LIBS}) + if(LAMMPS_DEPS) + add_dependencies(lmp ${LAMMPS_DEPS}) + endif() endif() -endif() -set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE}) -install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) -if(ENABLE_TESTING) - add_test(ShowHelp lmp${LAMMPS_MACHINE} -help) + set_target_properties(lmp PROPERTIES OUTPUT_NAME lmp${LAMMPS_MACHINE}) + install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) + if(ENABLE_TESTING) + add_test(ShowHelp lmp${LAMMPS_MACHINE} -help) + endif() endif() ############################################################################### From ce0f3daad64e681b94a208e7fa836222f53619e8 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 22 Jun 2018 11:43:52 -0600 Subject: [PATCH 122/158] cmake: don't include quiet packages in summary --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index e64e44995d..63008b5060 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -899,7 +899,7 @@ endforeach() string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) get_directory_property(CPPFLAGS DIRECTORY ${CMAKE_SOURCE_DIR} COMPILE_DEFINITIONS) include(FeatureSummary) -feature_summary(INCLUDE_QUIET_PACKAGES WHAT ALL) +feature_summary(DEFAULT_DESCRIPTION WHAT PACKAGES_FOUND) message(STATUS "<<< Build configuration >>> Build type ${CMAKE_BUILD_TYPE} Install path ${CMAKE_INSTALL_PREFIX} From 264e4fd3b1b7f23e68f0206543721ecf0b328b3f Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Fri, 22 Jun 2018 17:05:55 -0600 Subject: [PATCH 123/158] cmake: fix for Date: Fri, 22 Jun 2018 17:06:39 -0600 Subject: [PATCH 124/158] liblammps.pc: fix lib suffix --- cmake/pkgconfig/liblammps.pc.in | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/pkgconfig/liblammps.pc.in b/cmake/pkgconfig/liblammps.pc.in index c5e1701782..400b7593cf 100644 --- a/cmake/pkgconfig/liblammps.pc.in +++ b/cmake/pkgconfig/liblammps.pc.in @@ -13,6 +13,6 @@ Description: Large-scale Atomic/Molecular Massively Parallel Simulator Library URL: http://lammps.sandia.gov Version: Requires: -Libs: -L${libdir} -llammps@LAMMPS_MACHINE@ +Libs: -L${libdir} -llammps@LIB_SUFFIX@@ Libs.private: -lm Cflags: -I${includedir} @LAMMPS_API_DEFINES@ From e2c03f0596c93adb97678b8dc311b2be92fd6c57 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 25 Jun 2018 02:55:16 -0400 Subject: [PATCH 125/158] Simplify build system conflict checks - removes redundant code for conflict checks - updates and expands original check to report fatal error instead of ignoring files - removes obsolete DetectAndRemovePackageHeader and RemovePackageHeader utility functions which are no longer needed - adds utility function DetectBuildSystemConflict, which loops over files and reports an error if they exist in the lammps src directory. - updates definition of LAMMPS_SOURCE_DIR, LAMMPS_LIB_SOURCE_DIR and LAMMPS_LIB_BINARY_DIR to be absolute paths. This improves instructions in error messages --- cmake/CMakeLists.txt | 56 ++++++++++++---------------- cmake/Modules/StyleHeaderUtils.cmake | 51 +++++++++++-------------- 2 files changed, 46 insertions(+), 61 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 3dc1dac00c..5a7b086a24 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -6,9 +6,10 @@ cmake_minimum_required(VERSION 2.8.12) project(lammps CXX) set(SOVERSION 0) -set(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src) -set(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib) -set(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib) +get_filename_component(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src ABSOLUTE) +get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib ABSOLUTE) +get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE) + #To not conflict with old Makefile build system, we build everything here file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) @@ -23,9 +24,6 @@ if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) -file(GLOB SRC_FILES ${LAMMPS_SOURCE_DIR}/*.cpp) -list(SORT SRC_FILES) - # check for files auto-generated by make-based buildsystem # this is fast, so check for it all the time message(STATUS "Running check for auto-generated files from make-based build system") @@ -34,24 +32,16 @@ list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h) foreach(_SRC ${SRC_AUTOGEN_FILES}) get_filename_component(FILENAME "${_SRC}" NAME) if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME}) - message(FATAL_ERROR "\nFound header file(s) generated by the make-based build system.\nPlease run 'make -C ${LAMMPS_SOURCE_DIR} purge' to remove") + message(FATAL_ERROR "\n########################################################################\n" + "Found header file(s) generated by the make-based build system\n" + "\n" + "Please run\n" + "make -C ${LAMMPS_SOURCE_DIR} purge\n" + "to remove\n" + "########################################################################") endif() endforeach() -# check for files from packages installed by the make-based buildsystem -# this is slow, so only run this check if there are new files -if(NOT SRC_FILES STREQUAL SRC_FILES_CACHED) - file(GLOB SRC_PKG_FILES ${LAMMPS_SOURCE_DIR}/*/*.cpp) - message(STATUS "Running check for packages installed with 'make yes-' (this may take a while)") - foreach(_SRC ${SRC_PKG_FILES}) - get_filename_component(FILENAME "${_SRC}" NAME) - if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME}) - message(FATAL_ERROR "\nFound package(s) installed by the make-based build system\nPlease run 'make -C ${LAMMPS_SOURCE_DIR} no-all purge' to uninstall") - endif() - endforeach() - set(SRC_FILES_CACHED "${SRC_FILES}" CACHE INTERNAL "List of file in LAMMPS_SOURCE_DIR" FORCE) -endif() - ###################################################################### # compiler tests # these need ot be done early (before further tests). @@ -478,20 +468,11 @@ RegisterStyles(${LAMMPS_SOURCE_DIR}) foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) - # ignore PKG files which were manually installed in src folder - # headers are ignored during RegisterStyles file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp) file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h) - foreach(PKG_FILE in ${${PKG}_SOURCES}) - get_filename_component(FNAME ${PKG_FILE} NAME) - list(REMOVE_ITEM LIB_SOURCES ${LAMMPS_SOURCE_DIR}/${FNAME}) - endforeach() - - foreach(PKG_FILE in ${${PKG}_HEADERS}) - get_filename_component(FNAME ${PKG_FILE} NAME) - DetectAndRemovePackageHeader(${LAMMPS_SOURCE_DIR}/${FNAME}) - endforeach() + # check for package files in src directory due to old make system + DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS}) if(PKG_${PKG}) # detects styles in package and adds them to global list @@ -502,6 +483,17 @@ foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES}) endif() endforeach() +# dedicated check for entire contents of accelerator packages +foreach(PKG ${ACCEL_PACKAGES}) + set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) + + file(GLOB ${PKG}_SOURCES ${${PKG}_SOURCES_DIR}/*.cpp) + file(GLOB ${PKG}_HEADERS ${${PKG}_SOURCES_DIR}/*.h) + + # check for package files in src directory due to old make system + DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS}) +endforeach() + ############################################## # add lib sources of (simple) enabled packages ############################################ diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index c6f580f463..2def9ebc88 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -107,35 +107,6 @@ function(RegisterStyles search_path) FindStyleHeaders(${search_path} REGION_CLASS region_ REGION ) # region ) # domain endfunction(RegisterStyles) -function(RemovePackageHeader headers pkg_header) - get_property(hlist GLOBAL PROPERTY ${headers}) - list(REMOVE_ITEM hlist ${pkg_header}) - set_property(GLOBAL PROPERTY ${headers} "${hlist}") -endfunction(RemovePackageHeader) - -function(DetectAndRemovePackageHeader fname) - RemovePackageHeader(ANGLE ${fname}) - RemovePackageHeader(ATOM_VEC ${fname}) - RemovePackageHeader(BODY ${fname}) - RemovePackageHeader(BOND ${fname}) - RemovePackageHeader(COMMAND ${fname}) - RemovePackageHeader(COMPUTE ${fname}) - RemovePackageHeader(DIHEDRAL ${fname}) - RemovePackageHeader(DUMP ${fname}) - RemovePackageHeader(FIX ${fname}) - RemovePackageHeader(IMPROPER ${fname}) - RemovePackageHeader(INTEGRATE ${fname}) - RemovePackageHeader(KSPACE ${fname}) - RemovePackageHeader(MINIMIZE ${fname}) - RemovePackageHeader(NBIN ${fname}) - RemovePackageHeader(NPAIR ${fname}) - RemovePackageHeader(NSTENCIL ${fname}) - RemovePackageHeader(NTOPO ${fname}) - RemovePackageHeader(PAIR ${fname}) - RemovePackageHeader(READER ${fname}) - RemovePackageHeader(REGION ${fname}) -endfunction(DetectAndRemovePackageHeader) - function(RegisterStylesExt search_path extension sources) FindStyleHeadersExt(${search_path} ANGLE_CLASS ${extension} ANGLE ${sources}) FindStyleHeadersExt(${search_path} ATOM_CLASS ${extension} ATOM_VEC ${sources}) @@ -181,3 +152,25 @@ function(GenerateStyleHeaders output_path) GenerateStyleHeader(${output_path} READER reader ) # read_dump GenerateStyleHeader(${output_path} REGION region ) # domain endfunction(GenerateStyleHeaders) + +function(DetectBuildSystemConflict lammps_src_dir) + math(EXPR N "${ARGC}-1") + + if(N GREATER 0) + math(EXPR ARG_END "${ARGC}-1") + + foreach(IDX RANGE 1 ${ARG_END}) + list(GET ARGV ${IDX} SRC_FILE) + get_filename_component(FILENAME ${SRC_FILE} NAME) + if(EXISTS ${lammps_src_dir}/${FILENAME}) + message(FATAL_ERROR "\n########################################################################\n" + "Found package(s) installed by the make-based build system\n" + "\n" + "Please run\n" + "make -C ${lammps_src_dir} no-all purge\n" + "to uninstall\n" + "########################################################################") + endif() + endforeach() + endif() +endfunction(DetectBuildSystemConflict) From c4d0994d5e60f813c7eba71a02f0d80ce16cdca4 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 25 Jun 2018 06:29:24 -0600 Subject: [PATCH 126/158] cmake: fixed a typo --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index a434b982e4..0074ba9cdb 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -229,7 +229,7 @@ if(PKG_PYTHON) add_definitions(-DLMP_PYTHON) include_directories(${PYTHON_INCLUDE_DIR}) list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) - if(BUILDLIB AND BUILD_SHARED_LIBS) + if(BUILD_LIB AND BUILD_SHARED_LIBS) if(NOT PYTHON_INSTDIR) execute_process(COMMAND ${PYTHON_EXECUTABLE} -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" From cb2cf5b7730761d11aec04265cbc754c5009a62d Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Mon, 25 Jun 2018 06:31:09 -0600 Subject: [PATCH 127/158] cmake: fixed comment --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 0074ba9cdb..2bbc316902 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -462,7 +462,7 @@ set(MATH_LIBRARIES "m" CACHE STRING "math library") mark_as_advanced( MATH_LIBRARIES ) include(CheckLibraryExists) if (CMAKE_VERSION VERSION_LESS "3.4") - enable_language(C) # check_library_exists isn't support with a c compiler before v3.4 + enable_language(C) # check_library_exists isn't supported without a c compiler before v3.4 endif() foreach(FUNC sin cos) check_library_exists(${MATH_LIBRARIES} ${FUNC} "" FOUND_${FUNC}_${MATH_LIBRARIES}) From 06b3209ad8d214f6380a3bd363c18082c578e3c7 Mon Sep 17 00:00:00 2001 From: julient31 Date: Mon, 25 Jun 2018 09:56:39 -0600 Subject: [PATCH 128/158] Commit JT 062518 --- examples/SPIN/read_restart/in.spin.read_data | 6 +++--- examples/SPIN/read_restart/in.spin.restart | 9 +++------ examples/SPIN/read_restart/in.spin.write_restart | 16 +++++++--------- src/SPIN/atom_vec_spin.cpp | 10 +++++----- 4 files changed, 18 insertions(+), 23 deletions(-) diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index ba667e0b43..88a2dc7f0a 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -6,12 +6,12 @@ atom_style spin # necessary for the serial algorithm (sametag) atom_modify map array -read_data Norm_randXY_8x8x32.data +read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data mass 1 58.93 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 1.0 bin @@ -40,6 +40,6 @@ thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] +dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] run 100 diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index f4b528fe68..f44616ca42 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -8,18 +8,15 @@ boundary p p p # necessary for the serial algorithm (sametag) atom_modify map array -read_restart restart_fcc_cobalt.equil - +read_restart restart_hcp_cobalt.equil # setting mass, mag. moments, and interactions mass 1 58.93 -# define magneto-mechanical potentials and forces - pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 neighbor 1.0 bin neigh_modify every 1 check no delay 0 diff --git a/examples/SPIN/read_restart/in.spin.write_restart b/examples/SPIN/read_restart/in.spin.write_restart index 3acb33fbd8..84fea24611 100644 --- a/examples/SPIN/read_restart/in.spin.write_restart +++ b/examples/SPIN/read_restart/in.spin.write_restart @@ -9,7 +9,7 @@ boundary p p p # necessary for the serial algorithm (sametag) atom_modify map array -lattice fcc 3.54 +lattice hcp 2.5071 region box block 0.0 5.0 0.0 5.0 0.0 5.0 create_box 1 box create_atoms 1 box @@ -19,19 +19,17 @@ create_atoms 1 box mass 1 58.93 set group all spin/random 31 1.72 -velocity all create 100 4928459 rot yes dist gaussian -pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +pair_style spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 +fix 2 all langevin/spin 100.0 0.01 21 -fix 3 all nve/spin lattice yes +fix 3 all nve/spin lattice no timestep 0.0001 # compute and output options @@ -52,6 +50,6 @@ thermo 100 compute outsp all property/atom spx spy spz sp fmx fmy fmz dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -run 5000 -write_restart restart_fcc_cobalt.equil +run 1000 +write_restart restart_hcp_cobalt.equil diff --git a/src/SPIN/atom_vec_spin.cpp b/src/SPIN/atom_vec_spin.cpp index 20888290a0..4871fe0c40 100644 --- a/src/SPIN/atom_vec_spin.cpp +++ b/src/SPIN/atom_vec_spin.cpp @@ -44,11 +44,9 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) molecular = 0; mass_type = 1; forceclearflag = 1; - atom->sp_flag = 1; comm_x_only = 0; comm_f_only = 0; - size_forward = 7; size_reverse = 6; size_border = 10; @@ -56,6 +54,8 @@ AtomVecSpin::AtomVecSpin(LAMMPS *lmp) : AtomVec(lmp) size_data_atom = 9; size_data_vel = 4; xcol_data = 4; + + atom->sp_flag = 1; } @@ -681,7 +681,7 @@ int AtomVecSpin::size_restart() int i; int nlocal = atom->nlocal; - int n = 16 * nlocal; + int n = 15 * nlocal; if (atom->nextra_restart) for (int iextra = 0; iextra < atom->nextra_restart; iextra++) @@ -907,8 +907,8 @@ void AtomVecSpin::write_data(FILE *fp, int n, double **buf) (tagint) ubuf(buf[i][0]).i,(int) ubuf(buf[i][1]).i, buf[i][2],buf[i][3],buf[i][4], buf[i][5],buf[i][6],buf[i][7],buf[i][8], - (int) ubuf(buf[i][10]).i,(int) ubuf(buf[i][11]).i, - (int) ubuf(buf[i][12]).i); + (int) ubuf(buf[i][9]).i,(int) ubuf(buf[i][10]).i, + (int) ubuf(buf[i][11]).i); } /* ---------------------------------------------------------------------- From 49a91db0b20fcba1741800afdf5db6ef89baf459 Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" Date: Mon, 25 Jun 2018 17:43:31 -0600 Subject: [PATCH 129/158] small changes to last LATTE PR, including xControl to upper case --- ...r.ch4.consecutive.md => in.latte.multiple} | 0 examples/latte/latte.in | 2 +- .../latte/log.21Jun18.latte.multiple.g++.1 | 171 ++++++++++++++++++ lib/latte/Install.py | 2 +- src/LATTE/fix_latte.cpp | 3 +- 5 files changed, 175 insertions(+), 3 deletions(-) rename examples/latte/{in.latte.water.ch4.consecutive.md => in.latte.multiple} (100%) create mode 100644 examples/latte/log.21Jun18.latte.multiple.g++.1 diff --git a/examples/latte/in.latte.water.ch4.consecutive.md b/examples/latte/in.latte.multiple similarity index 100% rename from examples/latte/in.latte.water.ch4.consecutive.md rename to examples/latte/in.latte.multiple diff --git a/examples/latte/latte.in b/examples/latte/latte.in index de905f411e..f927313457 100644 --- a/examples/latte/latte.in +++ b/examples/latte/latte.in @@ -9,7 +9,7 @@ LATTE INPUT FILE #General controls CONTROL{ - xControl= 1 + XCONTROL= 1 BASISTYPE= NONORTHO PARAMPATH= "./TBparam" KBT= 0.0 diff --git a/examples/latte/log.21Jun18.latte.multiple.g++.1 b/examples/latte/log.21Jun18.latte.multiple.g++.1 new file mode 100644 index 0000000000..2c624e4371 --- /dev/null +++ b/examples/latte/log.21Jun18.latte.multiple.g++.1 @@ -0,0 +1,171 @@ +LAMMPS (22 Jun 2018) +units metal +atom_style full +atom_modify sort 0 0.0 # turn off sorting of the coordinates + +read_data data.water + orthogonal box = (0 0 0) to (6.267 6.267 6.267) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 24 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve +fix 2 all latte NULL +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 10 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.629 | 5.629 | 5.629 Mbytes +Step Temp PotEng TotEng Press + 0 0 -104.95596 -104.95596 48235.442 + 10 336.53107 -105.96027 -104.95977 97996.851 +Loop time of 0.912921 on 1 procs for 10 steps with 24 atoms + +Performance: 0.237 ns/day, 101.436 hours/ns, 10.954 timesteps/s +6614.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 +Bond | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.04 +Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 +Modify | 0.91199 | 0.91199 | 0.91199 | 0.0 | 99.90 +Other | | 0.0003812 | | | 0.04 + +Nlocal: 24 ave 24 max 24 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 71 ave 71 max 71 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 37 ave 37 max 37 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 37 +Ave neighs/atom = 1.54167 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +# Clear up previus calculation + +clear + +# simple CH4 molecule with LATTE + +units metal +atom_style full +atom_modify sort 0 0.0 # turn off sorting of the coordinates + +read_data data.ch4 + triclinic box = (0 0 0) to (19.523 12.758 11.692) with tilt (0 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 5 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + +# initialize system + +velocity all create 0.0 87287 loop geom + +pair_style zero 1.0 +pair_coeff * * + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 0.00025 + +fix 1 all nve + +fix 2 all latte NULL +fix_modify 2 energy yes + +thermo_style custom step temp pe etotal press + +# dynamics + +thermo 10 +run 10 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2 + ghost atom cutoff = 2 + binsize = 1, bins = 20 13 12 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair zero, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/newton/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.651 | 5.651 | 5.651 Mbytes +Step Temp PotEng TotEng Press + 0 0 -23.980353 -23.980353 348.02716 + 10 19.123149 -23.990297 -23.98041 18.774332 +Loop time of 0.0415399 on 1 procs for 10 steps with 5 atoms + +Performance: 5.200 ns/day, 4.616 hours/ns, 240.732 timesteps/s +6674.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.01 +Bond | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.02 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 1.8358e-05 | 1.8358e-05 | 1.8358e-05 | 0.0 | 0.04 +Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.05 +Modify | 0.041394 | 0.041394 | 0.041394 | 0.0 | 99.65 +Other | | 9.322e-05 | | | 0.22 + +Nlocal: 5 ave 5 max 5 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7 ave 7 max 7 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10 +Ave neighs/atom = 2 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/lib/latte/Install.py b/lib/latte/Install.py index 82936ecda4..b9500a8996 100644 --- a/lib/latte/Install.py +++ b/lib/latte/Install.py @@ -144,7 +144,7 @@ if buildflag: print("Downloading LATTE ...") geturl(url,"LATTE.tar.gz") - print("Unpacking LATTE zipfile ...") + print("Unpacking LATTE ...") if os.path.exists(lattedir): cmd = 'rm -rf "%s"' % lattedir subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index 4a3fc81f51..37205040e2 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -42,6 +42,7 @@ extern "C" { int latte_abiversion(); } +#define ABIVERSION 20180622 #define INVOKED_PERATOM 8 /* ---------------------------------------------------------------------- */ @@ -55,7 +56,7 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) : if (comm->nprocs != 1) error->all(FLERR,"Fix latte currently runs only in serial"); - if (20180622 != latte_abiversion()) + if (latte_abiversion() != ABIVERSION) error->all(FLERR,"LAMMPS is linked against incompatible LATTE library"); if (narg != 4) error->all(FLERR,"Illegal fix latte command"); From 19f81e080263213dbc5fb95109f6892c380c4694 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Mon, 25 Jun 2018 23:56:18 -0400 Subject: [PATCH 130/158] Add library functions for accessing LAMMPS configuration --- python/lammps.py | 36 ++++++++++++++++++++++++++++------ src/info.cpp | 9 +++++++++ src/info.h | 1 + src/library.cpp | 51 ++++++++++++++++++++++++++++++++++++++++++++++++ src/library.h | 9 +++++++++ 5 files changed, 100 insertions(+), 6 deletions(-) diff --git a/python/lammps.py b/python/lammps.py index 417427eb4b..7576138f1a 100644 --- a/python/lammps.py +++ b/python/lammps.py @@ -209,6 +209,7 @@ class lammps(object): self.c_bigint = get_ctypes_int(self.extract_setting("bigint")) self.c_tagint = get_ctypes_int(self.extract_setting("tagint")) self.c_imageint = get_ctypes_int(self.extract_setting("imageint")) + self._installed_packages = None # shut-down LAMMPS instance @@ -562,13 +563,36 @@ class lammps(object): shrinkexceed) @property - def uses_exceptions(self): + def has_exceptions(self): """ Return whether the LAMMPS shared library was compiled with C++ exceptions handling enabled """ - try: - if self.lib.lammps_has_error: - return True - except(AttributeError): - return False + return self.lib.lammps_config_has_exceptions() != 0 + + @property + def has_gzip_support(self): + return self.lib.lammps_config_has_gzip_support() != 0 + + @property + def has_png_support(self): + return self.lib.lammps_config_has_png_support() != 0 + + @property + def has_jpeg_support(self): + return self.lib.lammps_config_has_jpeg_support() != 0 + + @property + def has_ffmpeg_support(self): + return self.lib.lammps_config_has_ffmpeg_support() != 0 + + @property + def installed_packages(self): + if self._installed_packages is None: + self._installed_packages = [] + npackages = self.lib.lammps_config_package_count() + sb = create_string_buffer(100) + for idx in range(npackages): + self.lib.lammps_config_package_name(idx, sb, 100) + self._installed_packages.append(sb.value.decode()) + return self._installed_packages # ------------------------------------------------------------------------- # ------------------------------------------------------------------------- diff --git a/src/info.cpp b/src/info.cpp index 7b2165bf70..748354e878 100644 --- a/src/info.cpp +++ b/src/info.cpp @@ -1190,6 +1190,15 @@ bool Info::has_exceptions() { #endif } +bool Info::has_package(const char * package_name) { + for(int i = 0; LAMMPS::installed_packages[i] != NULL; ++i) { + if(strcmp(package_name, LAMMPS::installed_packages[i]) == 0) { + return true; + } + } + return false; +} + /* ---------------------------------------------------------------------- */ char **Info::get_variable_names(int &num) { diff --git a/src/info.h b/src/info.h index 7d267f6242..058400df78 100644 --- a/src/info.h +++ b/src/info.h @@ -38,6 +38,7 @@ class Info : protected Pointers { static bool has_jpeg_support(); static bool has_ffmpeg_support(); static bool has_exceptions(); + static bool has_package(const char * package_name); char **get_variable_names(int &num); diff --git a/src/library.cpp b/src/library.cpp index 0162c560ce..13e0756866 100644 --- a/src/library.cpp +++ b/src/library.cpp @@ -38,6 +38,7 @@ #include "memory.h" #include "error.h" #include "force.h" +#include "info.h" using namespace LAMMPS_NS; @@ -1522,6 +1523,56 @@ void lammps_create_atoms(void *ptr, int n, tagint *id, int *type, END_CAPTURE } +// ---------------------------------------------------------------------- +// library API functions for accessing LAMMPS configuration +// ---------------------------------------------------------------------- + +int lammps_config_has_package(char * package_name) { + return Info::has_package(package_name); +} + +int lammps_config_package_count() { + int i = 0; + while(LAMMPS::installed_packages[i] != NULL) { + ++i; + } + return i; +} + +int lammps_config_package_name(int index, char * buffer, int max_size) { + int i = 0; + while(LAMMPS::installed_packages[i] != NULL && i < index) { + ++i; + } + + if(LAMMPS::installed_packages[i] != NULL) { + strncpy(buffer, LAMMPS::installed_packages[i], max_size); + return true; + } + + return false; +} + +int lammps_config_has_gzip_support() { + return Info::has_gzip_support(); +} + +int lammps_config_has_png_support() { + return Info::has_png_support(); +} + +int lammps_config_has_jpeg_support() { + return Info::has_jpeg_support(); +} + +int lammps_config_has_ffmpeg_support() { + return Info::has_ffmpeg_support(); +} + +int lammps_config_has_exceptions() { + return Info::has_exceptions(); +} + // ---------------------------------------------------------------------- // library API functions for error handling // ---------------------------------------------------------------------- diff --git a/src/library.h b/src/library.h index 7c21b98dae..82071f673b 100644 --- a/src/library.h +++ b/src/library.h @@ -55,6 +55,15 @@ void lammps_gather_atoms_subset(void *, char *, int, int, int, int *, void *); void lammps_scatter_atoms(void *, char *, int, int, void *); void lammps_scatter_atoms_subset(void *, char *, int, int, int, int *, void *); +int lammps_config_has_package(char * package_name); +int lammps_config_package_count(); +int lammps_config_package_name(int index, char * buffer, int max_size); +int lammps_config_has_gzip_support(); +int lammps_config_has_png_support(); +int lammps_config_has_jpeg_support(); +int lammps_config_has_ffmpeg_support(); +int lammps_config_has_exceptions(); + // lammps_create_atoms() takes tagint and imageint as args // ifdef insures they are compatible with rest of LAMMPS // caller must match to how LAMMPS library is built From ebe622ff7d7a2ba4ee46c07b96b5ba6d48d52d24 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Tue, 26 Jun 2018 09:35:38 -0600 Subject: [PATCH 131/158] make edge atoms optional --- src/USER-MISC/fix_bond_react.cpp | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index fb56945fd3..09f97be7c4 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -264,6 +264,9 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : memory->create(edge,max_natoms,nreacts,"bond/react:edge"); memory->create(landlocked_atoms,max_natoms,nreacts,"bond/react:landlocked_atoms"); + for (int j = 0; j < nreacts; j++) + for (int i = 0; i < onemol->natoms; i++) edge[i][j] = 0; + // read all superimpose files afterward for (int i = 0; i < nreacts; i++) { open(files[i]); @@ -2445,7 +2448,6 @@ void FixBondReact::read(int myrxn) sscanf(line,"%d",&jbonding[myrxn]); } else if (strcmp(keyword,"EdgeIDs") == 0) { edgeflag = 1; - for (int i = 0; i < onemol->natoms; i++) edge[i][myrxn] = 0; EdgeIDs(line, myrxn); } else if (strcmp(keyword,"Equivalences") == 0) { equivflag = 1; @@ -2457,8 +2459,8 @@ void FixBondReact::read(int myrxn) } // error check - if (bondflag == 0 || equivflag == 0 || edgeflag == 0) - error->all(FLERR,"Superimpose file missing BondingIDs, EdgeIDs, or Equivalences section\n"); + if (bondflag == 0 || equivflag == 0) + error->all(FLERR,"Superimpose file missing BondingIDs or Equivalences section\n"); } void FixBondReact::EdgeIDs(char *line, int myrxn) From f33a2c982c2005468f44c5f834aa8babf8bb885a Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 26 Jun 2018 16:01:54 -0400 Subject: [PATCH 132/158] remove redundant potential files --- .../cobalt_hcp/Co_PurjaPun_2012.eam.alloy | 6006 ----------------- .../read_restart/Co_PurjaPun_2012.eam.alloy | 6006 ----------------- 2 files changed, 12012 deletions(-) delete mode 100644 examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy delete mode 100644 examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy diff --git a/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy deleted file mode 100644 index 3af058baf7..0000000000 --- a/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy +++ /dev/null @@ -1,6006 +0,0 @@ -Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) -Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. -Created on Wed Sep 26 17:29:54 2012 -1 Co -10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 -27 5.893320000000000e+01 2.507000000000000e+00 hcp - -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 - -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 - -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 - -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 - -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 - -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 - -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 -6.266613797925552e-02 - 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P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) -Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. -Created on Wed Sep 26 17:29:54 2012 -1 Co -10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 -27 5.893320000000000e+01 2.507000000000000e+00 hcp - -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 - -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 - -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 - -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 - -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 - -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 - -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 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9.684240838620889e-06 9.427441790773100e-06 9.175752643853506e-06 - 8.929106280098344e-06 8.687435997194528e-06 8.450675338936148e-06 8.218758257424963e-06 7.991619584870982e-06 - 7.769194298227330e-06 7.551417507621627e-06 7.338224987041431e-06 7.129552955942858e-06 6.925337997222138e-06 - 6.725516977155444e-06 6.530027335862672e-06 6.338807194551445e-06 6.151794769434223e-06 5.968928615355085e-06 - 5.790147878391894e-06 5.615392155261267e-06 5.444601365246586e-06 5.277715758699128e-06 5.114676291438329e-06 - 4.955424365336747e-06 4.799901525655197e-06 4.648049820836300e-06 4.499811793985402e-06 4.355130438087899e-06 - 4.213949069835453e-06 4.076211399540344e-06 3.941861865039729e-06 3.810845196499976e-06 3.683106361660463e-06 - 3.558590910585118e-06 3.437244835818923e-06 3.319014541070219e-06 3.203846795533912e-06 3.091688852089737e-06 - 2.982488579295818e-06 2.876194109656037e-06 2.772753925582794e-06 2.672117063800105e-06 2.574233014808049e-06 - 2.479051643033932e-06 2.386523210361943e-06 2.296598552297165e-06 2.209228971591383e-06 2.124366069775506e-06 - 2.041961906232304e-06 1.961969019732135e-06 1.884340423438541e-06 1.809029507182080e-06 1.735990071613592e-06 - 1.665176534356502e-06 1.596543687803830e-06 1.530046658503296e-06 1.465641105678908e-06 1.403283128309336e-06 - 1.342929271825179e-06 1.284536503035511e-06 1.228062233226246e-06 1.173464436795038e-06 1.120701460082181e-06 - 1.069732028902882e-06 1.020515399241352e-06 9.730112822753146e-07 9.271798002921477e-07 8.829815278752155e-07 - 8.403775374680640e-07 7.993293716485992e-07 7.597989809176624e-07 7.217487560416926e-07 6.851415619710593e-07 - 6.499407524191172e-07 6.161100929136179e-07 5.836137918783888e-07 5.524166028233452e-07 5.224836968385216e-07 - 4.937806609639881e-07 4.662735849361845e-07 4.399289991547822e-07 4.147139110260500e-07 3.905957813609555e-07 - 3.675425084859321e-07 3.455225231396512e-07 3.245046871736890e-07 3.044582778536548e-07 2.853530928283095e-07 - 2.671593859185241e-07 2.498478511400059e-07 2.333896726605378e-07 2.177564985206194e-07 2.029204500538344e-07 - 1.888541210793108e-07 1.755305458522738e-07 1.629232393506973e-07 1.510062144201093e-07 1.397539174372155e-07 - 1.291412703741045e-07 1.191437050672961e-07 1.097370923617762e-07 1.008977778162274e-07 9.260259669902208e-08 - 8.482883141984319e-08 7.755426670738778e-08 7.075715683240311e-08 6.441620467100832e-08 5.851063608240125e-08 - 5.302013495440350e-08 4.792483459927075e-08 4.320538955913144e-08 3.884291294265582e-08 3.481898425658018e-08 - 3.111569527451850e-08 2.771559342817648e-08 2.460171067137196e-08 2.175758348333717e-08 1.916719757773861e-08 - 1.681503457183268e-08 1.468607978947252e-08 1.276576812429566e-08 1.104003874048358e-08 9.495328649625366e-09 - 8.118528715645258e-09 6.897042498203040e-09 5.818760232281117e-09 4.872032311209139e-09 4.045732447740840e-09 - 3.329210679517489e-09 2.712284881132093e-09 2.185301687016959e-09 1.739076161987666e-09 1.364901589086205e-09 - 1.054599065845252e-09 8.004535320102697e-10 5.952414597054672e-10 4.322622496028902e-10 3.052766304104823e-10 - 2.085502003918036e-10 1.368642901349301e-10 8.546164059834664e-11 5.010215808832263e-11 2.705311520847365e-11 - 1.304599438344934e-11 5.339090781311160e-12 1.692041320615927e-12 3.321208355096226e-13 6.781366937015517e-15 From 6008cee6aa322646f872f30c50b73589ac44c553 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 26 Jun 2018 16:02:56 -0400 Subject: [PATCH 133/158] ...and replace with symbolic links --- examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy | 1 + examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy | 1 + 2 files changed, 2 insertions(+) create mode 120000 examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy create mode 120000 examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy diff --git a/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy new file mode 120000 index 0000000000..6a47c9eebe --- /dev/null +++ b/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy @@ -0,0 +1 @@ +../cobalt_fcc/Co_PurjaPun_2012.eam.alloy \ No newline at end of file diff --git a/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy new file mode 120000 index 0000000000..6a47c9eebe --- /dev/null +++ b/examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy @@ -0,0 +1 @@ +../cobalt_fcc/Co_PurjaPun_2012.eam.alloy \ No newline at end of file From 5c4bf8ac47935b49d590b3c7d6ae47fa5e3e0bc7 Mon Sep 17 00:00:00 2001 From: jrgissing Date: Tue, 26 Jun 2018 20:40:02 -0600 Subject: [PATCH 134/158] bond/react: optional EdgeIDs take2 --- src/USER-MISC/fix_bond_react.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/USER-MISC/fix_bond_react.cpp b/src/USER-MISC/fix_bond_react.cpp index 09f97be7c4..c72a1b027b 100644 --- a/src/USER-MISC/fix_bond_react.cpp +++ b/src/USER-MISC/fix_bond_react.cpp @@ -265,7 +265,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) : memory->create(landlocked_atoms,max_natoms,nreacts,"bond/react:landlocked_atoms"); for (int j = 0; j < nreacts; j++) - for (int i = 0; i < onemol->natoms; i++) edge[i][j] = 0; + for (int i = 0; i < max_natoms; i++) edge[i][j] = 0; // read all superimpose files afterward for (int i = 0; i < nreacts; i++) { From 244963aa195f1bb345f25f47f1b7fa3fb831033e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Jun 2018 12:29:34 -0400 Subject: [PATCH 135/158] fix incorrect scaling of emag bug --- examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 | 212 +++++++++++++++++++ examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 | 212 +++++++++++++++++++ src/SPIN/fix_precession_spin.cpp | 7 +- 3 files changed, 427 insertions(+), 4 deletions(-) create mode 100644 examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 create mode 100644 examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 diff --git a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 new file mode 100644 index 0000000000..8e9eb82d1f --- /dev/null +++ b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.1 @@ -0,0 +1,212 @@ +LAMMPS (11 May 2018) +# layer sc iron atoms (in the [001] plane) in bismuth oxide + +clear +units metal +atom_style spin + +dimension 3 +boundary p p f + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 5780 atoms + Time spent = 0.0013566 secs + +# setting mass, mag. moments, and interactions for bfo + +mass 1 1.0 + +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all nve/spin lattice no + +timestep 0.0002 + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 5000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.272 | 7.272 | 7.272 Mbytes +Step Time v_magnorm v_emag Temp TotEng + 0 0 0.010071723 -0.13298298 0 -0.12034311 + 50 0.01 0.0098643821 -1.3898985 0 -1.3772103 + 100 0.02 0.0096526211 -2.6381677 0 -2.6254222 + 150 0.03 0.0094342235 -3.8784006 0 -3.8656019 + 200 0.04 0.0092074832 -5.111441 0 -5.0986001 + 250 0.05 0.0089713115 -6.3380611 0 -6.3251904 + 300 0.06 0.0087256081 -7.5587787 0 -7.5458894 + 350 0.07 0.0084715548 -8.7738491 0 -8.7609521 + 400 0.08 0.008211486 -9.9833855 0 -9.9704932 + 450 0.09 0.0079483243 -11.18751 0 -11.174637 + 500 0.1 0.0076849713 -12.386462 0 -12.37362 + 550 0.11 0.007424064 -13.580633 0 -13.567832 + 600 0.12 0.0071680699 -14.770519 0 -14.757759 + 650 0.13 0.0069192726 -15.956579 0 -15.943853 + 700 0.14 0.0066793495 -17.139049 0 -17.126343 + 750 0.15 0.0064488038 -18.317803 0 -18.305099 + 800 0.16 0.0062267571 -19.492336 0 -19.479616 + 850 0.17 0.0060112235 -20.661925 0 -20.649176 + 900 0.18 0.0057995251 -21.825931 0 -21.813141 + 950 0.19 0.0055886511 -22.98413 0 -22.971297 + 1000 0.2 0.0053757923 -24.136967 0 -24.124095 + 1050 0.21 0.0051592263 -25.285621 0 -25.272717 + 1100 0.22 0.0049391661 -26.431928 0 -26.419004 + 1150 0.23 0.0047179149 -27.578212 0 -27.565281 + 1200 0.24 0.0044991004 -28.727051 0 -28.714128 + 1250 0.25 0.0042864034 -29.880967 0 -29.868062 + 1300 0.26 0.0040824475 -31.042054 0 -31.029173 + 1350 0.27 0.0038883007 -32.21165 0 -32.198795 + 1400 0.28 0.0037036595 -33.390159 0 -33.377326 + 1450 0.29 0.0035274815 -34.577121 0 -34.564302 + 1500 0.3 0.0033587207 -35.771483 0 -35.758672 + 1550 0.31 0.0031969501 -36.971996 0 -36.95919 + 1600 0.32 0.0030429081 -38.177601 0 -38.164801 + 1650 0.33 0.0028989804 -39.387757 0 -39.374962 + 1700 0.34 0.0027692024 -40.602665 0 -40.589873 + 1750 0.35 0.0026581403 -41.823341 0 -41.81054 + 1800 0.36 0.0025686991 -43.05145 0 -43.038628 + 1850 0.37 0.002500124 -44.288966 0 -44.276111 + 1900 0.38 0.0024477804 -45.537752 0 -45.52486 + 1950 0.39 0.0024050049 -46.799255 0 -46.786336 + 2000 0.4 0.0023657031 -48.074388 0 -48.061466 + 2050 0.41 0.0023260844 -49.363587 0 -49.350695 + 2100 0.42 0.0022848329 -50.666866 0 -50.654039 + 2150 0.43 0.0022419759 -51.983781 0 -51.971055 + 2200 0.44 0.0021972506 -53.31336 0 -53.300764 + 2250 0.45 0.0021488322 -54.654121 0 -54.641676 + 2300 0.46 0.0020929483 -56.004207 0 -55.991918 + 2350 0.47 0.0020244601 -57.361586 0 -57.349442 + 2400 0.48 0.001938225 -58.72428 0 -58.712247 + 2450 0.49 0.0018309419 -60.09064 0 -60.078671 + 2500 0.5 0.0017030436 -61.459658 0 -61.447705 + 2550 0.51 0.0015599449 -62.831213 0 -62.819237 + 2600 0.52 0.0014117554 -64.206088 0 -64.194074 + 2650 0.53 0.0012709942 -65.585701 0 -65.573657 + 2700 0.54 0.0011490452 -66.971565 0 -66.959515 + 2750 0.55 0.001053009 -68.364663 0 -68.352635 + 2800 0.56 0.00098415327 -69.765002 0 -69.753017 + 2850 0.57 0.00093809306 -71.171532 0 -71.159598 + 2900 0.58 0.00090656933 -72.58234 0 -72.570459 + 2950 0.59 0.00088069677 -73.994931 0 -73.983099 + 3000 0.6 0.00085472643 -75.406507 0 -75.39472 + 3050 0.61 0.00082842902 -76.814319 0 -76.802575 + 3100 0.62 0.00080642618 -78.216074 0 -78.204373 + 3150 0.63 0.00079463972 -79.610246 0 -79.598589 + 3200 0.64 0.0007962304 -80.996103 0 -80.984494 + 3250 0.65 0.00080980411 -82.37346 0 -82.361903 + 3300 0.66 0.00083070982 -83.742356 0 -83.730855 + 3350 0.67 0.00085389185 -85.102808 0 -85.091374 + 3400 0.68 0.00087624091 -86.454619 0 -86.443259 + 3450 0.69 0.00089741986 -87.797089 0 -87.785814 + 3500 0.7 0.00091910796 -89.12875 0 -89.117567 + 3550 0.71 0.00094318459 -90.447312 0 -90.436232 + 3600 0.72 0.00096989367 -91.750008 0 -91.739046 + 3650 0.73 0.00099713096 -93.034224 0 -93.023402 + 3700 0.74 0.0010212995 -94.298186 0 -94.287529 + 3750 0.75 0.0010391164 -95.5414 0 -95.530926 + 3800 0.76 0.0010491462 -96.764626 0 -96.754338 + 3850 0.77 0.0010521238 -97.969346 0 -97.95923 + 3900 0.78 0.0010500324 -99.156875 0 -99.146899 + 3950 0.79 0.0010447043 -100.32743 0 -100.31756 + 4000 0.8 0.0010368986 -101.4796 0 -101.46978 + 4050 0.81 0.0010263632 -102.61044 0 -102.60064 + 4100 0.82 0.0010126933 -103.71619 0 -103.70639 + 4150 0.83 0.00099631895 -104.79338 0 -104.78358 + 4200 0.84 0.0009789075 -105.8398 0 -105.82998 + 4250 0.85 0.00096287608 -106.85496 0 -106.84515 + 4300 0.86 0.00095034023 -107.84011 0 -107.83029 + 4350 0.87 0.00094219078 -108.7976 0 -108.78778 + 4400 0.88 0.00093779428 -109.73016 0 -109.72031 + 4450 0.89 0.0009354459 -110.63996 0 -110.63008 + 4500 0.9 0.00093342614 -111.52805 0 -111.51812 + 4550 0.91 0.0009311077 -112.39417 0 -112.38416 + 4600 0.92 0.00092926689 -113.23706 0 -113.22697 + 4650 0.93 0.00092921566 -114.05512 0 -114.04495 + 4700 0.94 0.00093142598 -114.84701 0 -114.83675 + 4750 0.95 0.00093479851 -115.61197 0 -115.60164 + 4800 0.96 0.0009369799 -116.3499 0 -116.33951 + 4850 0.97 0.00093516768 -117.06128 0 -117.05084 + 4900 0.98 0.00092684411 -117.74695 0 -117.73645 + 4950 0.99 0.00091046222 -118.40798 0 -118.39742 + 5000 1 0.00088619957 -119.04554 0 -119.03492 +Loop time of 128.304 on 1 procs for 5000 steps with 5780 atoms + +Performance: 0.673 ns/day, 35.640 hours/ns, 38.970 timesteps/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 24.227 | 24.227 | 24.227 | 0.0 | 18.88 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.081048 | 0.081048 | 0.081048 | 0.0 | 0.06 +Output | 39.796 | 39.796 | 39.796 | 0.0 | 31.02 +Modify | 64.112 | 64.112 | 64.112 | 0.0 | 49.97 +Other | | 0.08788 | | | 0.07 + +Nlocal: 5780 ave 5780 max 5780 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1065 ave 1065 max 1065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 92480 ave 92480 max 92480 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:02:08 diff --git a/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 new file mode 100644 index 0000000000..c0f96b8195 --- /dev/null +++ b/examples/SPIN/bfo/log.11May18.spin.bfo.g++.4 @@ -0,0 +1,212 @@ +LAMMPS (11 May 2018) +# layer sc iron atoms (in the [001] plane) in bismuth oxide + +clear +units metal +atom_style spin + +dimension 3 +boundary p p f + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice sc 3.96 +Lattice spacing in x,y,z = 3.96 3.96 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (134.64 134.64 19.8) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 5780 atoms + Time spent = 0.000355959 secs + +# setting mass, mag. moments, and interactions for bfo + +mass 1 1.0 + +set group all spin/random 11 2.50 + 5780 settings made for spin/random + +pair_style hybrid/overlay spin/exchange 6.0 spin/magelec 4.5 +pair_coeff * * spin/exchange exchange 6.0 -0.01575 0.0 1.965 +pair_coeff * * spin/magelec magelec 4.5 0.000109 1.0 1.0 1.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all nve/spin lattice no + +timestep 0.0002 + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_bfo.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 5000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.1 + ghost atom cutoff = 6.1 + binsize = 3.05, bins = 45 45 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (2) pair spin/magelec, perpetual, copy from (1) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 6.862 | 6.862 | 6.862 Mbytes +Step Time v_magnorm v_emag Temp TotEng + 0 0 0.010071723 -0.13298298 0 -0.12034311 + 50 0.01 0.0098643821 -1.3898985 0 -1.3772103 + 100 0.02 0.009652621 -2.6381677 0 -2.6254222 + 150 0.03 0.0094342234 -3.8784007 0 -3.8656019 + 200 0.04 0.009207483 -5.1114411 0 -5.0986001 + 250 0.05 0.0089713114 -6.3380611 0 -6.3251904 + 300 0.06 0.0087256079 -7.5587787 0 -7.5458894 + 350 0.07 0.0084715546 -8.7738491 0 -8.7609521 + 400 0.08 0.0082114858 -9.9833855 0 -9.9704932 + 450 0.09 0.0079483242 -11.18751 0 -11.174637 + 500 0.1 0.0076849711 -12.386462 0 -12.37362 + 550 0.11 0.0074240638 -13.580633 0 -13.567832 + 600 0.12 0.0071680697 -14.770519 0 -14.757759 + 650 0.13 0.0069192724 -15.956579 0 -15.943853 + 700 0.14 0.0066793493 -17.139049 0 -17.126343 + 750 0.15 0.0064488035 -18.317803 0 -18.305099 + 800 0.16 0.0062267569 -19.492336 0 -19.479616 + 850 0.17 0.0060112233 -20.661925 0 -20.649176 + 900 0.18 0.005799525 -21.825931 0 -21.813141 + 950 0.19 0.0055886511 -22.98413 0 -22.971297 + 1000 0.2 0.0053757923 -24.136967 0 -24.124095 + 1050 0.21 0.0051592265 -25.285621 0 -25.272717 + 1100 0.22 0.0049391664 -26.431928 0 -26.419004 + 1150 0.23 0.0047179153 -27.578212 0 -27.565281 + 1200 0.24 0.0044991009 -28.727051 0 -28.714128 + 1250 0.25 0.0042864039 -29.880967 0 -29.868062 + 1300 0.26 0.004082448 -31.042054 0 -31.029174 + 1350 0.27 0.0038883012 -32.21165 0 -32.198795 + 1400 0.28 0.0037036599 -33.390159 0 -33.377326 + 1450 0.29 0.0035274817 -34.577121 0 -34.564302 + 1500 0.3 0.0033587208 -35.771483 0 -35.758672 + 1550 0.31 0.0031969501 -36.971996 0 -36.95919 + 1600 0.32 0.0030429079 -38.177601 0 -38.164801 + 1650 0.33 0.0028989801 -39.387757 0 -39.374962 + 1700 0.34 0.0027692022 -40.602666 0 -40.589873 + 1750 0.35 0.0026581401 -41.823341 0 -41.81054 + 1800 0.36 0.002568699 -43.05145 0 -43.038628 + 1850 0.37 0.0025001242 -44.288966 0 -44.276111 + 1900 0.38 0.0024477808 -45.537752 0 -45.52486 + 1950 0.39 0.0024050056 -46.799255 0 -46.786336 + 2000 0.4 0.002365704 -48.074388 0 -48.061466 + 2050 0.41 0.0023260854 -49.363587 0 -49.350695 + 2100 0.42 0.002284834 -50.666866 0 -50.654039 + 2150 0.43 0.0022419771 -51.983781 0 -51.971055 + 2200 0.44 0.0021972518 -53.31336 0 -53.300764 + 2250 0.45 0.0021488333 -54.654121 0 -54.641676 + 2300 0.46 0.0020929494 -56.004207 0 -55.991918 + 2350 0.47 0.0020244612 -57.361586 0 -57.349441 + 2400 0.48 0.0019382262 -58.72428 0 -58.712247 + 2450 0.49 0.001830943 -60.090639 0 -60.078671 + 2500 0.5 0.0017030446 -61.459658 0 -61.447704 + 2550 0.51 0.0015599459 -62.831213 0 -62.819237 + 2600 0.52 0.0014117562 -64.206088 0 -64.194074 + 2650 0.53 0.001270995 -65.5857 0 -65.573657 + 2700 0.54 0.001149046 -66.971565 0 -66.959515 + 2750 0.55 0.0010530098 -68.364663 0 -68.352635 + 2800 0.56 0.00098415418 -69.765002 0 -69.753017 + 2850 0.57 0.00093809402 -71.171532 0 -71.159598 + 2900 0.58 0.00090657031 -72.58234 0 -72.570459 + 2950 0.59 0.00088069773 -73.994931 0 -73.983099 + 3000 0.6 0.00085472731 -75.406507 0 -75.39472 + 3050 0.61 0.00082842975 -76.814319 0 -76.802575 + 3100 0.62 0.00080642669 -78.216074 0 -78.204373 + 3150 0.63 0.00079464 -79.610246 0 -79.59859 + 3200 0.64 0.00079623049 -80.996103 0 -80.984494 + 3250 0.65 0.00080980416 -82.373461 0 -82.361903 + 3300 0.66 0.00083070997 -83.742356 0 -83.730856 + 3350 0.67 0.00085389223 -85.102809 0 -85.091374 + 3400 0.68 0.00087624159 -86.454619 0 -86.44326 + 3450 0.69 0.00089742086 -87.79709 0 -87.785815 + 3500 0.7 0.00091910931 -89.12875 0 -89.117568 + 3550 0.71 0.00094318635 -90.447312 0 -90.436233 + 3600 0.72 0.00096989594 -91.750008 0 -91.739047 + 3650 0.73 0.00099713386 -93.034224 0 -93.023403 + 3700 0.74 0.0010213031 -94.298186 0 -94.287529 + 3750 0.75 0.0010391209 -95.541401 0 -95.530926 + 3800 0.76 0.0010491514 -96.764626 0 -96.754339 + 3850 0.77 0.0010521296 -97.969347 0 -97.959231 + 3900 0.78 0.0010500386 -99.156876 0 -99.146899 + 3950 0.79 0.0010447106 -100.32743 0 -100.31756 + 4000 0.8 0.0010369046 -101.4796 0 -101.46978 + 4050 0.81 0.0010263688 -102.61044 0 -102.60064 + 4100 0.82 0.0010126985 -103.71619 0 -103.70639 + 4150 0.83 0.00099632366 -104.79338 0 -104.78358 + 4200 0.84 0.00097891183 -105.8398 0 -105.82998 + 4250 0.85 0.00096288003 -106.85496 0 -106.84515 + 4300 0.86 0.00095034371 -107.84011 0 -107.83029 + 4350 0.87 0.00094219371 -108.7976 0 -108.78778 + 4400 0.88 0.00093779663 -109.73016 0 -109.72031 + 4450 0.89 0.00093544766 -110.63996 0 -110.63008 + 4500 0.9 0.00093342739 -111.52805 0 -111.51812 + 4550 0.91 0.00093110855 -112.39417 0 -112.38416 + 4600 0.92 0.00092926746 -113.23706 0 -113.22697 + 4650 0.93 0.00092921608 -114.05512 0 -114.04495 + 4700 0.94 0.0009314263 -114.84701 0 -114.83675 + 4750 0.95 0.0009347987 -115.61197 0 -115.60164 + 4800 0.96 0.00093697985 -116.3499 0 -116.33951 + 4850 0.97 0.00093516726 -117.06128 0 -117.05084 + 4900 0.98 0.00092684316 -117.74695 0 -117.73645 + 4950 0.99 0.00091046061 -118.40798 0 -118.39742 + 5000 1 0.00088619727 -119.04554 0 -119.03492 +Loop time of 37.142 on 4 procs for 5000 steps with 5780 atoms + +Performance: 2.326 ns/day, 10.317 hours/ns, 134.619 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.2804 | 6.3487 | 6.4569 | 2.7 | 17.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.15385 | 0.27957 | 0.36215 | 14.6 | 0.75 +Output | 10.573 | 10.784 | 10.994 | 4.8 | 29.03 +Modify | 19.48 | 19.707 | 19.925 | 3.7 | 53.06 +Other | | 0.02255 | | | 0.06 + +Nlocal: 1445 ave 1445 max 1445 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 555 ave 555 max 555 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 23120 ave 23120 max 23120 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 92480 +Ave neighs/atom = 16 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:37 diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 9b33fac551..3543c4087d 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -193,22 +193,21 @@ void FixPrecessionSpin::post_force(int vflag) spi[2] = sp[i][2]; fmi[0] = fmi[1] = fmi[2] = 0.0; - if (zeeman_flag) { // compute Zeeman interaction + if (zeeman_flag) { // compute Zeeman interaction compute_zeeman(i,fmi); emag -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - emag *= hbar; } - if (aniso_flag) { // compute magnetic anisotropy + if (aniso_flag) { // compute magnetic anisotropy compute_anisotropy(spi,fmi); emag -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - emag *= hbar; } fm[i][0] += fmi[0]; fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; } + emag *= hbar; } /* ---------------------------------------------------------------------- */ From 3549345830e73e1dc2d67ec02a303ab8dd46508c Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Jun 2018 12:30:19 -0400 Subject: [PATCH 136/158] whitespace cleanup --- src/SPIN/fix_precession_spin.cpp | 24 ++++++++++++------------ 1 file changed, 12 insertions(+), 12 deletions(-) diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp index 3543c4087d..eedf0becb7 100644 --- a/src/SPIN/fix_precession_spin.cpp +++ b/src/SPIN/fix_precession_spin.cpp @@ -125,12 +125,12 @@ int FixPrecessionSpin::setmask() void FixPrecessionSpin::init() { - const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) - const double mub = 5.78901e-5; // in eV/T - const double gyro = mub/hbar; // in rad.THz/T + const double hbar = force->hplanck/MY_2PI; // eV/(rad.THz) + const double mub = 5.78901e-5; // in eV/T + const double gyro = mub/hbar; // in rad.THz/T - H_field *= gyro; // in rad.THz - Ka /= hbar; // in rad.THz + H_field *= gyro; // in rad.THz + Ka /= hbar; // in rad.THz if (strstr(update->integrate_style,"respa")) { ilevel_respa = ((Respa *) update->integrate)->nlevels-1; @@ -176,7 +176,7 @@ void FixPrecessionSpin::post_force(int vflag) if (varflag != CONSTANT) { modify->clearstep_compute(); modify->addstep_compute(update->ntimestep + 1); - set_magneticprecession(); // update mag. field if time-dep. + set_magneticprecession(); // update mag. field if time-dep. } double **sp = atom->sp; @@ -255,14 +255,14 @@ void FixPrecessionSpin::post_force_respa(int vflag, int ilevel, int iloop) void FixPrecessionSpin::set_magneticprecession() { if (zeeman_flag) { - hx = H_field*nhx; - hy = H_field*nhy; - hz = H_field*nhz; + hx = H_field*nhx; + hy = H_field*nhy; + hz = H_field*nhz; } if (aniso_flag) { - Kax = 2.0*Ka*nax; - Kay = 2.0*Ka*nay; - Kaz = 2.0*Ka*naz; + Kax = 2.0*Ka*nax; + Kay = 2.0*Ka*nay; + Kaz = 2.0*Ka*naz; } } From d3b83885d1f8e86bd860ace06f2aa954190c3126 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Jun 2018 14:06:56 -0400 Subject: [PATCH 137/158] make SPIN package examples consistent with other examples and add reference logs --- examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc | 6 +- .../log.11May18.spin.cobalt_fcc.g++.1 | 142 +++ .../log.11May18.spin.cobalt_fcc.g++.4 | 142 +++ examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 2 +- .../log.11May18.spin.cobalt_hcp.g++.1 | 318 +++++ .../log.11May18.spin.cobalt_hcp.g++.4 | 318 +++++ examples/SPIN/iron/in.spin.iron | 2 +- .../SPIN/iron/log.11May18.spin.iron.g++.1 | 1115 +++++++++++++++++ .../SPIN/iron/log.11May18.spin.iron.g++.4 | 1115 +++++++++++++++++ examples/SPIN/nickel/in.spin.nickel | 2 +- .../SPIN/nickel/log.11May18.spin.nickel.g++.1 | 157 +++ .../SPIN/nickel/log.11May18.spin.nickel.g++.4 | 157 +++ examples/SPIN/read_restart/in.spin.read_data | 4 +- examples/SPIN/read_restart/in.spin.restart | 2 +- .../log.11May18.spin.read_data.g++.1 | 112 ++ .../log.11May18.spin.read_data.g++.4 | 112 ++ .../log.11May18.spin.restart.g++.1 | 117 ++ .../log.11May18.spin.restart.g++.4 | 118 ++ .../log.11May18.spin.write_restart.g++.1 | 119 ++ .../log.11May18.spin.write_restart.g++.4 | 119 ++ 20 files changed, 4170 insertions(+), 9 deletions(-) create mode 100644 examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1 create mode 100644 examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4 create mode 100644 examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1 create mode 100644 examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4 create mode 100644 examples/SPIN/iron/log.11May18.spin.iron.g++.1 create mode 100644 examples/SPIN/iron/log.11May18.spin.iron.g++.4 create mode 100644 examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 create mode 100644 examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 create mode 100644 examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1 create mode 100644 examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4 create mode 100644 examples/SPIN/read_restart/log.11May18.spin.restart.g++.1 create mode 100644 examples/SPIN/read_restart/log.11May18.spin.restart.g++.4 create mode 100644 examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1 create mode 100644 examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4 diff --git a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index fd5eeb38b8..fd6833727b 100644 --- a/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -24,7 +24,7 @@ set group all spin 1.72 0.0 0.0 1.0 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 0.1 bin @@ -57,7 +57,7 @@ variable tmag equal c_out_mag[6] thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal thermo 50 -compute outsp all property/atom spx spy spz sp fmx fmy fmz -dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] +#compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] run 1000 diff --git a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1 b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1 new file mode 100644 index 0000000000..d832b0001a --- /dev/null +++ b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (11 May 2018) +# fcc cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.54 +Lattice spacing in x,y,z = 3.54 3.54 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + Time spent = 0.000651121 secs + +# setting mass, mag. moments, and interactions for fcc cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 + 500 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix_modify 1 energy yes + +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +thermo_style custom f_1 + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal +thermo 50 + +#compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.218 | 5.218 | 5.218 Mbytes +Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng + 0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636 + 50 0.005 0.049785486 0 0 1 -187.94112 95.094679 -2372.4636 + 100 0.01 0.049785486 0 0 1 -187.94071 81.578321 -2372.4636 + 150 0.015 0.049785486 0 0 1 -187.93912 62.802727 -2372.4636 + 200 0.02 0.049785486 0 0 1 -187.93551 43.35108 -2372.4636 + 250 0.025 0.049785486 0 0 1 -187.92942 27.749821 -2372.4636 + 300 0.03 0.049785486 0 0 1 -187.92118 19.149389 -2372.4636 + 350 0.035 0.049785486 0 0 1 -187.91199 18.453387 -2372.4636 + 400 0.04 0.049785486 0 0 1 -187.90364 24.249423 -2372.4636 + 450 0.045 0.049785486 0 0 1 -187.89806 33.548008 -2372.4636 + 500 0.05 0.049785486 0 0 1 -187.89668 42.973172 -2372.4636 + 550 0.055 0.049785486 0 0 1 -187.9 49.902539 -2372.4636 + 600 0.06 0.049785486 0 0 1 -187.90735 53.166772 -2372.4636 + 650 0.065 0.049785486 0 0 1 -187.91706 53.153416 -2372.4636 + 700 0.07 0.049785486 0 0 1 -187.92692 51.377187 -2372.4636 + 750 0.075 0.049785486 0 0 1 -187.9348 49.725449 -2372.4636 + 800 0.08 0.049785486 0 0 1 -187.93921 49.663576 -2372.4636 + 850 0.085 0.049785486 0 0 1 -187.93974 51.681567 -2372.4636 + 900 0.09 0.049785486 0 0 1 -187.937 55.166554 -2372.4636 + 950 0.095 0.049785486 0 0 1 -187.93239 58.718232 -2372.4636 + 1000 0.1 0.049785486 0 0 1 -187.92755 60.75567 -2372.4636 +Loop time of 4.1303 on 1 procs for 1000 steps with 500 atoms + +Performance: 2.092 ns/day, 11.473 hours/ns, 242.113 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.142 | 2.142 | 2.142 | 0.0 | 51.86 +Neigh | 0.0094573 | 0.0094573 | 0.0094573 | 0.0 | 0.23 +Comm | 0.023293 | 0.023293 | 0.023293 | 0.0 | 0.56 +Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.01 +Modify | 1.9488 | 1.9488 | 1.9488 | 0.0 | 47.18 +Other | | 0.006488 | | | 0.16 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 24065 ave 24065 max 24065 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 48130 ave 48130 max 48130 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 48130 +Ave neighs/atom = 96.26 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4 b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4 new file mode 100644 index 0000000000..358d7cfc7a --- /dev/null +++ b/examples/SPIN/cobalt_fcc/log.11May18.spin.cobalt_fcc.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (11 May 2018) +# fcc cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.54 +Lattice spacing in x,y,z = 3.54 3.54 3.54 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.7 17.7 17.7) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + Time spent = 0.000240088 secs + +# setting mass, mag. moments, and interactions for fcc cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 + 500 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix_modify 1 energy yes + +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +thermo_style custom f_1 + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time f_1 v_magx v_magy v_magnorm v_emag temp etotal +thermo 50 + +#compute outsp all property/atom spx spy spz sp fmx fmy fmz +#dump 100 all custom 1 dump_cobalt_fcc.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.163 | 5.163 | 5.163 Mbytes +Step Time f_1 v_magx v_magy v_magnorm v_emag Temp TotEng + 0 0 0.049785486 0 0 1 -187.94116 100.00543 -2372.4636 + 50 0.005 0.049785486 0 0 1 -187.94101 95.174807 -2372.4636 + 100 0.01 0.049785486 0 0 1 -187.94029 81.854304 -2372.4636 + 150 0.015 0.049785486 0 0 1 -187.93834 63.270938 -2372.4636 + 200 0.02 0.049785486 0 0 1 -187.93446 43.867262 -2372.4636 + 250 0.025 0.049785486 0 0 1 -187.92831 28.075261 -2372.4636 + 300 0.03 0.049785486 0 0 1 -187.92031 19.046222 -2372.4636 + 350 0.035 0.049785486 0 0 1 -187.91161 17.79071 -2372.4636 + 400 0.04 0.049785486 0 0 1 -187.9039 23.079994 -2372.4636 + 450 0.045 0.049785486 0 0 1 -187.89895 32.127316 -2372.4636 + 500 0.05 0.049785486 0 0 1 -187.89801 41.709644 -2372.4636 + 550 0.055 0.049785486 0 0 1 -187.90146 49.246292 -2372.4636 + 600 0.06 0.049785486 0 0 1 -187.90859 53.465535 -2372.4636 + 650 0.065 0.049785486 0 0 1 -187.91778 54.522857 -2372.4636 + 700 0.07 0.049785486 0 0 1 -187.9269 53.635521 -2372.4636 + 750 0.075 0.049785486 0 0 1 -187.93396 52.419678 -2372.4636 + 800 0.08 0.049785486 0 0 1 -187.9376 52.176558 -2372.4636 + 850 0.085 0.049785486 0 0 1 -187.93744 53.380592 -2372.4636 + 900 0.09 0.049785486 0 0 1 -187.93412 55.551378 -2372.4636 + 950 0.095 0.049785486 0 0 1 -187.92902 57.540047 -2372.4636 + 1000 0.1 0.049785486 0 0 1 -187.92378 58.088674 -2372.4636 +Loop time of 1.71411 on 4 procs for 1000 steps with 500 atoms + +Performance: 5.041 ns/day, 4.761 hours/ns, 583.392 timesteps/s +97.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.54717 | 0.57392 | 0.58784 | 2.1 | 33.48 +Neigh | 0.0023484 | 0.0025793 | 0.0026793 | 0.3 | 0.15 +Comm | 0.058548 | 0.073335 | 0.10006 | 5.9 | 4.28 +Output | 0.00042272 | 0.00079203 | 0.0018559 | 0.0 | 0.05 +Modify | 1.0577 | 1.0611 | 1.0625 | 0.2 | 61.90 +Other | | 0.00239 | | | 0.14 + +Nlocal: 125 ave 133 max 116 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 1099 ave 1108 max 1091 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 6032.5 ave 6417 max 5489 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +FullNghs: 12065 ave 13062 max 10970 min +Histogram: 1 0 0 0 0 2 0 0 0 1 + +Total # of neighbors = 48260 +Ave neighs/atom = 96.52 +Neighbor list builds = 6 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 76d41f724d..4a42ec419a 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -25,7 +25,7 @@ velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 #pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 diff --git a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1 b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1 new file mode 100644 index 0000000000..4bb513de18 --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.1 @@ -0,0 +1,318 @@ +LAMMPS (11 May 2018) +# hcp cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + Time spent = 0.000801802 secs + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 + 500 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice yes + +timestep 0.0001 + + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 10 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 4 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.401 | 7.401 | 7.401 Mbytes +Step Time v_magnorm v_emag Temp TotEng + 0 0 1 -187.29499 100.00543 -2375.8943 + 10 0.001 1 -187.29714 99.845593 -2375.8943 + 20 0.002 1 -187.30356 99.367234 -2375.8943 + 30 0.003 1 -187.31419 98.573996 -2375.8943 + 40 0.004 1 -187.32896 97.472027 -2375.8943 + 50 0.005 1 -187.34772 96.069944 -2375.8943 + 60 0.006 1 -187.37032 94.378764 -2375.8943 + 70 0.007 1 -187.39656 92.411827 -2375.8943 + 80 0.008 1 -187.4262 90.184697 -2375.8943 + 90 0.009 1 -187.459 87.715037 -2375.8943 + 100 0.01 1 -187.49466 85.022479 -2375.8943 + 110 0.011 1 -187.53289 82.128462 -2375.8943 + 120 0.012 1 -187.57334 79.05606 -2375.8943 + 130 0.013 1 -187.61568 75.82979 -2375.8943 + 140 0.014 1 -187.65953 72.475403 -2375.8943 + 150 0.015 1 -187.70453 69.019658 -2375.8943 + 160 0.016 1 -187.75028 65.490086 -2375.8943 + 170 0.017 1 -187.79642 61.914735 -2375.8943 + 180 0.018 1 -187.84254 58.321911 -2375.8943 + 190 0.019 1 -187.88828 54.739907 -2375.8943 + 200 0.02 1 -187.93324 51.196728 -2375.8943 + 210 0.021 1 -187.97708 47.719812 -2375.8943 + 220 0.022 1 -188.01947 44.335762 -2375.8943 + 230 0.023 1 -188.06003 41.07007 -2375.8943 + 240 0.024 1 -188.09853 37.946852 -2375.8944 + 250 0.025 1 -188.13457 34.988599 -2375.8944 + 260 0.026 1 -188.16795 32.215943 -2375.8944 + 270 0.027 1 -188.19851 29.647465 -2375.8944 + 280 0.028 1 -188.22593 27.299481 -2375.8944 + 290 0.029 1 -188.25011 25.185896 -2375.8944 + 300 0.03 1 -188.27095 23.318075 -2375.8945 + 310 0.031 1 -188.2883 21.70475 -2375.8945 + 320 0.032 1 -188.30213 20.35194 -2375.8945 + 330 0.033 1 -188.31251 19.262946 -2375.8945 + 340 0.034 1 -188.31928 18.438347 -2375.8945 + 350 0.035 1 -188.32258 17.876036 -2375.8945 + 360 0.036 1 -188.32249 17.571322 -2375.8945 + 370 0.037 1 -188.31913 17.517032 -2375.8945 + 380 0.038 1 -188.31264 17.703653 -2375.8945 + 390 0.039 1 -188.30321 18.119513 -2375.8945 + 400 0.04 1 -188.29102 18.750969 -2375.8945 + 410 0.041 1 -188.2763 19.582631 -2375.8945 + 420 0.042 1 -188.25929 20.597597 -2375.8945 + 430 0.043 1 -188.24025 21.777699 -2375.8945 + 440 0.044 1 -188.21945 23.103765 -2375.8945 + 450 0.045 1 -188.19719 24.555878 -2375.8946 + 460 0.046 1 -188.17368 26.113643 -2375.8946 + 470 0.047 1 -188.1493 27.756439 -2375.8946 + 480 0.048 1 -188.12429 29.463677 -2375.8946 + 490 0.049 1 -188.09895 31.21504 -2375.8946 + 500 0.05 1 -188.07354 32.990713 -2375.8946 + 510 0.051 1 -188.04832 34.771601 -2375.8945 + 520 0.052 1 -188.02358 36.539517 -2375.8945 + 530 0.053 1 -187.99951 38.27736 -2375.8945 + 540 0.054 1 -187.97636 39.969275 -2375.8945 + 550 0.055 1 -187.95437 41.600775 -2375.8945 + 560 0.056 1 -187.93364 43.158863 -2375.8944 + 570 0.057 1 -187.9144 44.632119 -2375.8944 + 580 0.058 1 -187.89669 46.010765 -2375.8944 + 590 0.059 1 -187.88074 47.286714 -2375.8944 + 600 0.06 1 -187.86658 48.453573 -2375.8944 + 610 0.061 1 -187.85422 49.506668 -2375.8943 + 620 0.062 1 -187.84377 50.443021 -2375.8943 + 630 0.063 1 -187.8352 51.261297 -2375.8943 + 640 0.064 1 -187.8285 51.961764 -2375.8943 + 650 0.065 1 -187.8236 52.54622 -2375.8943 + 660 0.066 1 -187.8205 53.017899 -2375.8943 + 670 0.067 1 -187.81909 53.381374 -2375.8943 + 680 0.068 1 -187.81926 53.64244 -2375.8943 + 690 0.069 1 -187.82092 53.807997 -2375.8943 + 700 0.07 1 -187.82391 53.885909 -2375.8943 + 710 0.071 1 -187.82814 53.884865 -2375.8943 + 720 0.072 1 -187.83339 53.814238 -2375.8943 + 730 0.073 1 -187.83952 53.68392 -2375.8943 + 740 0.074 1 -187.84635 53.504185 -2375.8943 + 750 0.075 1 -187.85375 53.285525 -2375.8943 + 760 0.076 1 -187.86153 53.038494 -2375.8943 + 770 0.077 1 -187.86952 52.773567 -2375.8943 + 780 0.078 1 -187.87758 52.500994 -2375.8943 + 790 0.079 1 -187.88549 52.230655 -2375.8943 + 800 0.08 1 -187.89313 51.971933 -2375.8943 + 810 0.081 1 -187.90035 51.733593 -2375.8943 + 820 0.082 1 -187.90702 51.523671 -2375.8943 + 830 0.083 1 -187.91302 51.349376 -2375.8943 + 840 0.084 1 -187.91824 51.217006 -2375.8943 + 850 0.085 1 -187.9226 51.131875 -2375.8943 + 860 0.086 1 -187.92602 51.098259 -2375.8943 + 870 0.087 1 -187.92844 51.119356 -2375.8943 + 880 0.088 1 -187.92979 51.197261 -2375.8943 + 890 0.089 1 -187.93011 51.332955 -2375.8943 + 900 0.09 1 -187.92937 51.526314 -2375.8943 + 910 0.091 1 -187.92757 51.77613 -2375.8943 + 920 0.092 1 -187.92475 52.080145 -2375.8943 + 930 0.093 1 -187.92096 52.435106 -2375.8943 + 940 0.094 1 -187.91624 52.836825 -2375.8943 + 950 0.095 1 -187.91068 53.280251 -2375.8943 + 960 0.096 1 -187.90435 53.759559 -2375.8943 + 970 0.097 1 -187.89734 54.268246 -2375.8943 + 980 0.098 1 -187.88981 54.799223 -2375.8943 + 990 0.099 1 -187.88185 55.344928 -2375.8943 + 1000 0.1 1 -187.87357 55.897438 -2375.8943 + 1010 0.101 1 -187.86511 56.448585 -2375.8943 + 1020 0.102 1 -187.8566 56.990069 -2375.8943 + 1030 0.103 1 -187.84817 57.513575 -2375.8943 + 1040 0.104 1 -187.83995 58.010887 -2375.8943 + 1050 0.105 1 -187.83208 58.474004 -2375.8943 + 1060 0.106 1 -187.8247 58.89524 -2375.8943 + 1070 0.107 1 -187.81789 59.267328 -2375.8943 + 1080 0.108 1 -187.81177 59.583518 -2375.8943 + 1090 0.109 1 -187.80646 59.837665 -2375.8943 + 1100 0.11 1 -187.80204 60.024306 -2375.8943 + 1110 0.111 1 -187.79861 60.138734 -2375.8943 + 1120 0.112 1 -187.79625 60.177056 -2375.8943 + 1130 0.113 1 -187.79497 60.136244 -2375.8943 + 1140 0.114 1 -187.79485 60.014176 -2375.8943 + 1150 0.115 1 -187.7959 59.809665 -2375.8943 + 1160 0.116 1 -187.79811 59.52248 -2375.8943 + 1170 0.117 1 -187.80157 59.153353 -2375.8943 + 1180 0.118 1 -187.80618 58.703971 -2375.8943 + 1190 0.119 1 -187.81193 58.176956 -2375.8943 + 1200 0.12 1 -187.81879 57.575849 -2375.8943 + 1210 0.121 1 -187.82668 56.905072 -2375.8943 + 1220 0.122 1 -187.83554 56.169878 -2375.8943 + 1230 0.123 1 -187.84528 55.376297 -2375.8943 + 1240 0.124 1 -187.85581 54.53107 -2375.8943 + 1250 0.125 1 -187.86702 53.641573 -2375.8943 + 1260 0.126 1 -187.8788 52.715739 -2375.8943 + 1270 0.127 1 -187.89103 51.761969 -2375.8943 + 1280 0.128 1 -187.90358 50.789036 -2375.8943 + 1290 0.129 1 -187.91632 49.805988 -2375.8943 + 1300 0.13 1 -187.92911 48.822045 -2375.8943 + 1310 0.131 1 -187.94182 47.846491 -2375.8943 + 1320 0.132 1 -187.95428 46.888574 -2375.8943 + 1330 0.133 1 -187.96643 45.957394 -2375.8943 + 1340 0.134 1 -187.9781 45.061794 -2375.8943 + 1350 0.135 1 -187.9892 44.210263 -2375.8943 + 1360 0.136 1 -187.99955 43.410832 -2375.8943 + 1370 0.137 1 -188.00907 42.670979 -2375.8943 + 1380 0.138 1 -188.01767 41.997547 -2375.8943 + 1390 0.139 1 -188.02525 41.396655 -2375.8943 + 1400 0.14 1 -188.03177 40.873631 -2375.8944 + 1410 0.141 1 -188.03711 40.432952 -2375.8944 + 1420 0.142 1 -188.04124 40.078172 -2375.8944 + 1430 0.143 1 -188.04413 39.811902 -2375.8944 + 1440 0.144 1 -188.04575 39.635775 -2375.8944 + 1450 0.145 1 -188.04607 39.550435 -2375.8943 + 1460 0.146 1 -188.04515 39.555512 -2375.8943 + 1470 0.147 1 -188.04298 39.649651 -2375.8943 + 1480 0.148 1 -188.03961 39.830523 -2375.8943 + 1490 0.149 1 -188.03508 40.094865 -2375.8943 + 1500 0.15 1 -188.02944 40.438519 -2375.8943 + 1510 0.151 1 -188.02275 40.856491 -2375.8943 + 1520 0.152 1 -188.01515 41.343019 -2375.8943 + 1530 0.153 1 -188.00671 41.891643 -2375.8943 + 1540 0.154 1 -187.99753 42.495295 -2375.8943 + 1550 0.155 1 -187.98772 43.14639 -2375.8943 + 1560 0.156 1 -187.9774 43.836918 -2375.8943 + 1570 0.157 1 -187.9667 44.558553 -2375.8943 + 1580 0.158 1 -187.95576 45.302751 -2375.8943 + 1590 0.159 1 -187.94466 46.060862 -2375.8943 + 1600 0.16 1 -187.93356 46.824226 -2375.8943 + 1610 0.161 1 -187.92257 47.584289 -2375.8943 + 1620 0.162 1 -187.91183 48.332703 -2375.8943 + 1630 0.163 1 -187.90145 49.061422 -2375.8943 + 1640 0.164 1 -187.89155 49.762798 -2375.8943 + 1650 0.165 1 -187.88222 50.429671 -2375.8943 + 1660 0.166 1 -187.87357 51.055445 -2375.8943 + 1670 0.167 1 -187.86569 51.634167 -2375.8943 + 1680 0.168 1 -187.85864 52.160588 -2375.8943 + 1690 0.169 1 -187.85249 52.630219 -2375.8943 + 1700 0.17 1 -187.8473 53.039377 -2375.8943 + 1710 0.171 1 -187.84311 53.385221 -2375.8943 + 1720 0.172 1 -187.83994 53.665778 -2375.8943 + 1730 0.173 1 -187.83781 53.879954 -2375.8943 + 1740 0.174 1 -187.83671 54.027539 -2375.8943 + 1750 0.175 1 -187.83663 54.109201 -2375.8943 + 1760 0.176 1 -187.83753 54.126472 -2375.8943 + 1770 0.177 1 -187.83941 54.081708 -2375.8943 + 1780 0.178 1 -187.8422 53.97806 -2375.8943 + 1790 0.179 1 -187.84584 53.819424 -2375.8943 + 1800 0.18 1 -187.85025 53.610389 -2375.8943 + 1810 0.181 1 -187.85535 53.356163 -2375.8943 + 1820 0.182 1 -187.86105 53.06251 -2375.8943 + 1830 0.183 1 -187.86723 52.735671 -2375.8943 + 1840 0.184 1 -187.87384 52.382262 -2375.8943 + 1850 0.185 1 -187.88075 52.009201 -2375.8943 + 1860 0.186 1 -187.88784 51.623613 -2375.8943 + 1870 0.187 1 -187.89501 51.232726 -2375.8943 + 1880 0.188 1 -187.90214 50.843782 -2375.8943 + 1890 0.189 1 -187.90912 50.463929 -2375.8943 + 1900 0.19 1 -187.91585 50.100133 -2375.8943 + 1910 0.191 1 -187.92222 49.759075 -2375.8943 + 1920 0.192 1 -187.92814 49.447064 -2375.8943 + 1930 0.193 1 -187.93351 49.169949 -2375.8943 + 1940 0.194 1 -187.93826 48.933036 -2375.8943 + 1950 0.195 1 -187.94232 48.741013 -2375.8943 + 1960 0.196 1 -187.94561 48.597888 -2375.8943 + 1970 0.197 1 -187.94809 48.506926 -2375.8943 + 1980 0.198 1 -187.94972 48.470605 -2375.8943 + 1990 0.199 1 -187.95047 48.490576 -2375.8943 + 2000 0.2 1 -187.95033 48.567643 -2375.8943 +Loop time of 10.5391 on 1 procs for 2000 steps with 500 atoms + +Performance: 1.640 ns/day, 14.638 hours/ns, 189.770 timesteps/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.9958 | 4.9958 | 4.9958 | 0.0 | 47.40 +Neigh | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.20 +Comm | 0.05899 | 0.05899 | 0.05899 | 0.0 | 0.56 +Output | 1.1598 | 1.1598 | 1.1598 | 0.0 | 11.00 +Modify | 4.2885 | 4.2885 | 4.2885 | 0.0 | 40.69 +Other | | 0.01522 | | | 0.14 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2444 ave 2444 max 2444 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 27041 ave 27041 max 27041 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 54082 ave 54082 max 54082 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 54082 +Ave neighs/atom = 108.164 +Neighbor list builds = 12 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:10 diff --git a/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4 b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4 new file mode 100644 index 0000000000..4e7e6b1b97 --- /dev/null +++ b/examples/SPIN/cobalt_hcp/log.11May18.spin.cobalt_hcp.g++.4 @@ -0,0 +1,318 @@ +LAMMPS (11 May 2018) +# hcp cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + Time spent = 0.000241518 secs + +# setting mass, mag. moments, and interactions for hcp cobalt + +mass 1 58.93 + +#set group all spin/random 31 1.72 +set group all spin 1.72 0.0 0.0 1.0 + 500 settings made for spin +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 +fix 3 all nve/spin lattice yes + +timestep 0.0001 + + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 10 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_cobalt_hcp.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.59954 + ghost atom cutoff = 6.59954 + binsize = 3.29977, bins = 4 7 7 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.313 | 7.314 | 7.314 Mbytes +Step Time v_magnorm v_emag Temp TotEng + 0 0 1 -187.29499 100.00543 -2375.8943 + 10 0.001 1 -187.29721 99.841045 -2375.8943 + 20 0.002 1 -187.30385 99.349208 -2375.8943 + 30 0.003 1 -187.31485 98.533905 -2375.8943 + 40 0.004 1 -187.33011 97.401749 -2375.8943 + 50 0.005 1 -187.34949 95.961938 -2375.8943 + 60 0.006 1 -187.37283 94.22618 -2375.8943 + 70 0.007 1 -187.39992 92.208606 -2375.8943 + 80 0.008 1 -187.43051 89.92566 -2375.8943 + 90 0.009 1 -187.46434 87.39597 -2375.8943 + 100 0.01 1 -187.5011 84.640195 -2375.8943 + 110 0.011 1 -187.54047 81.680862 -2375.8943 + 120 0.012 1 -187.5821 78.542172 -2375.8943 + 130 0.013 1 -187.62564 75.249797 -2375.8943 + 140 0.014 1 -187.67069 71.830656 -2375.8943 + 150 0.015 1 -187.71686 68.312673 -2375.8943 + 160 0.016 1 -187.76377 64.724523 -2375.8943 + 170 0.017 1 -187.81099 61.095365 -2375.8943 + 180 0.018 1 -187.85814 57.454566 -2375.8943 + 190 0.019 1 -187.90481 53.831412 -2375.8943 + 200 0.02 1 -187.95061 50.254822 -2375.8943 + 210 0.021 1 -187.99517 46.753056 -2375.8943 + 220 0.022 1 -188.03812 43.353428 -2375.8943 + 230 0.023 1 -188.07913 40.082023 -2375.8943 + 240 0.024 1 -188.11787 36.963429 -2375.8943 + 250 0.025 1 -188.15409 34.020481 -2375.8943 + 260 0.026 1 -188.1875 31.27403 -2375.8943 + 270 0.027 1 -188.21782 28.74271 -2375.8943 + 280 0.028 1 -188.2449 26.44276 -2375.8943 + 290 0.029 1 -188.26857 24.387875 -2375.8943 + 300 0.03 1 -188.28877 22.589076 -2375.8944 + 310 0.031 1 -188.30529 21.054615 -2375.8944 + 320 0.032 1 -188.31814 19.789913 -2375.8944 + 330 0.033 1 -188.3273 18.797563 -2375.8944 + 340 0.034 1 -188.33284 18.077336 -2375.8944 + 350 0.035 1 -188.33478 17.626237 -2375.8945 + 360 0.036 1 -188.33319 17.438611 -2375.8945 + 370 0.037 1 -188.32824 17.506247 -2375.8945 + 380 0.038 1 -188.32007 17.818564 -2375.8945 + 390 0.039 1 -188.30888 18.362769 -2375.8945 + 400 0.04 1 -188.2949 19.124086 -2375.8945 + 410 0.041 1 -188.27837 20.085983 -2375.8945 + 420 0.042 1 -188.25957 21.230423 -2375.8945 + 430 0.043 1 -188.23868 22.538112 -2375.8945 + 440 0.044 1 -188.21604 23.988778 -2375.8945 + 450 0.045 1 -188.19195 25.561447 -2375.8945 + 460 0.046 1 -188.16672 27.234703 -2375.8945 + 470 0.047 1 -188.14064 28.986964 -2375.8946 + 480 0.048 1 -188.11402 30.796738 -2375.8946 + 490 0.049 1 -188.08713 32.642869 -2375.8945 + 500 0.05 1 -188.06032 34.504776 -2375.8945 + 510 0.051 1 -188.03383 36.362662 -2375.8945 + 520 0.052 1 -188.00793 38.197721 -2375.8945 + 530 0.053 1 -187.98284 39.992314 -2375.8945 + 540 0.054 1 -187.95884 41.730127 -2375.8945 + 550 0.055 1 -187.93612 43.396298 -2375.8945 + 560 0.056 1 -187.91489 44.97754 -2375.8945 + 570 0.057 1 -187.89524 46.462224 -2375.8945 + 580 0.058 1 -187.87735 47.840443 -2375.8945 + 590 0.059 1 -187.8613 49.104064 -2375.8945 + 600 0.06 1 -187.84719 50.246744 -2375.8945 + 610 0.061 1 -187.83509 51.26393 -2375.8944 + 620 0.062 1 -187.82506 52.152839 -2375.8944 + 630 0.063 1 -187.81706 52.912413 -2375.8944 + 640 0.064 1 -187.81109 53.543272 -2375.8944 + 650 0.065 1 -187.80708 54.047636 -2375.8944 + 660 0.066 1 -187.80499 54.429234 -2375.8944 + 670 0.067 1 -187.8047 54.693202 -2375.8944 + 680 0.068 1 -187.80613 54.845965 -2375.8944 + 690 0.069 1 -187.80914 54.895106 -2375.8944 + 700 0.07 1 -187.81356 54.849238 -2375.8944 + 710 0.071 1 -187.81923 54.71786 -2375.8943 + 720 0.072 1 -187.82608 54.511181 -2375.8943 + 730 0.073 1 -187.83388 54.239987 -2375.8943 + 740 0.074 1 -187.84244 53.91548 -2375.8943 + 750 0.075 1 -187.85158 53.549112 -2375.8943 + 760 0.076 1 -187.86112 53.152433 -2375.8943 + 770 0.077 1 -187.87086 52.736925 -2375.8943 + 780 0.078 1 -187.88063 52.313858 -2375.8943 + 790 0.079 1 -187.89026 51.894138 -2375.8943 + 800 0.08 1 -187.89958 51.488169 -2375.8943 + 810 0.081 1 -187.90842 51.105725 -2375.8943 + 820 0.082 1 -187.91663 50.755829 -2375.8943 + 830 0.083 1 -187.92411 50.446651 -2375.8943 + 840 0.084 1 -187.93071 50.185404 -2375.8943 + 850 0.085 1 -187.93637 49.978262 -2375.8943 + 860 0.086 1 -187.94099 49.830307 -2375.8943 + 870 0.087 1 -187.9445 49.745473 -2375.8943 + 880 0.088 1 -187.94685 49.726517 -2375.8943 + 890 0.089 1 -187.94802 49.774999 -2375.8943 + 900 0.09 1 -187.94799 49.891282 -2375.8943 + 910 0.091 1 -187.94678 50.074549 -2375.8943 + 920 0.092 1 -187.94441 50.322833 -2375.8943 + 930 0.093 1 -187.94093 50.633063 -2375.8943 + 940 0.094 1 -187.93639 51.001126 -2375.8943 + 950 0.095 1 -187.93089 51.421938 -2375.8943 + 960 0.096 1 -187.9245 51.889531 -2375.8943 + 970 0.097 1 -187.91733 52.397148 -2375.8943 + 980 0.098 1 -187.9095 52.937345 -2375.8943 + 990 0.099 1 -187.90113 53.502108 -2375.8943 + 1000 0.1 1 -187.89236 54.082966 -2375.8943 + 1010 0.101 1 -187.88332 54.671115 -2375.8943 + 1020 0.102 1 -187.87415 55.257545 -2375.8943 + 1030 0.103 1 -187.86501 55.833162 -2375.8943 + 1040 0.104 1 -187.85602 56.388915 -2375.8943 + 1050 0.105 1 -187.84734 56.915918 -2375.8943 + 1060 0.106 1 -187.83909 57.405575 -2375.8943 + 1070 0.107 1 -187.83143 57.849686 -2375.8943 + 1080 0.108 1 -187.82446 58.240564 -2375.8943 + 1090 0.109 1 -187.8183 58.571132 -2375.8943 + 1100 0.11 1 -187.81306 58.835016 -2375.8943 + 1110 0.111 1 -187.80883 59.026633 -2375.8943 + 1120 0.112 1 -187.8057 59.141258 -2375.8943 + 1130 0.113 1 -187.80372 59.17509 -2375.8943 + 1140 0.114 1 -187.80295 59.125305 -2375.8943 + 1150 0.115 1 -187.80341 58.990092 -2375.8943 + 1160 0.116 1 -187.80515 58.76868 -2375.8943 + 1170 0.117 1 -187.80814 58.461352 -2375.8943 + 1180 0.118 1 -187.81244 58.069457 -2375.8943 + 1190 0.119 1 -187.81794 57.595377 -2375.8944 + 1200 0.12 1 -187.82458 57.042514 -2375.8944 + 1210 0.121 1 -187.83233 56.415256 -2375.8944 + 1220 0.122 1 -187.84112 55.718931 -2375.8944 + 1230 0.123 1 -187.85086 54.959744 -2375.8944 + 1240 0.124 1 -187.86145 54.144707 -2375.8944 + 1250 0.125 1 -187.87277 53.281562 -2375.8944 + 1260 0.126 1 -187.88471 52.378686 -2375.8944 + 1270 0.127 1 -187.89713 51.445 -2375.8944 + 1280 0.128 1 -187.9099 50.489858 -2375.8944 + 1290 0.129 1 -187.92288 49.522943 -2375.8944 + 1300 0.13 1 -187.93591 48.554147 -2375.8944 + 1310 0.131 1 -187.94886 47.593456 -2375.8944 + 1320 0.132 1 -187.96157 46.650829 -2375.8944 + 1330 0.133 1 -187.97391 45.736073 -2375.8944 + 1340 0.134 1 -187.98573 44.858733 -2375.8944 + 1350 0.135 1 -187.99691 44.027964 -2375.8944 + 1360 0.136 1 -188.00731 43.252426 -2375.8944 + 1370 0.137 1 -188.01678 42.540178 -2375.8943 + 1380 0.138 1 -188.02529 41.898568 -2375.8943 + 1390 0.139 1 -188.0327 41.334152 -2375.8943 + 1400 0.14 1 -188.03894 40.852606 -2375.8943 + 1410 0.141 1 -188.04396 40.45866 -2375.8944 + 1420 0.142 1 -188.04768 40.156041 -2375.8944 + 1430 0.143 1 -188.05007 39.947416 -2375.8944 + 1440 0.144 1 -188.05107 39.834367 -2375.8944 + 1450 0.145 1 -188.0507 39.817378 -2375.8944 + 1460 0.146 1 -188.04898 39.895828 -2375.8944 + 1470 0.147 1 -188.04595 40.068005 -2375.8945 + 1480 0.148 1 -188.04164 40.331129 -2375.8945 + 1490 0.149 1 -188.03603 40.681394 -2375.8945 + 1500 0.15 1 -188.02929 41.114003 -2375.8945 + 1510 0.151 1 -188.02148 41.623259 -2375.8945 + 1520 0.152 1 -188.0127 42.20263 -2375.8945 + 1530 0.153 1 -188.00302 42.844846 -2375.8945 + 1540 0.154 1 -187.99255 43.541977 -2375.8945 + 1550 0.155 1 -187.98148 44.285554 -2375.8945 + 1560 0.156 1 -187.96989 45.066666 -2375.8945 + 1570 0.157 1 -187.95793 45.876084 -2375.8945 + 1580 0.158 1 -187.94574 46.704378 -2375.8945 + 1590 0.159 1 -187.93346 47.542032 -2375.8945 + 1600 0.16 1 -187.92122 48.379564 -2375.8945 + 1610 0.161 1 -187.90916 49.207642 -2375.8945 + 1620 0.162 1 -187.89742 50.0172 -2375.8945 + 1630 0.163 1 -187.88613 50.799541 -2375.8945 + 1640 0.164 1 -187.87536 51.546446 -2375.8944 + 1650 0.165 1 -187.86531 52.250265 -2375.8944 + 1660 0.166 1 -187.85604 52.904001 -2375.8944 + 1670 0.167 1 -187.84765 53.501394 -2375.8944 + 1680 0.168 1 -187.84021 54.036987 -2375.8944 + 1690 0.169 1 -187.83379 54.506178 -2375.8944 + 1700 0.17 1 -187.82846 54.905273 -2375.8944 + 1710 0.171 1 -187.82424 55.231514 -2375.8944 + 1720 0.172 1 -187.82117 55.483104 -2375.8944 + 1730 0.173 1 -187.81922 55.659221 -2375.8944 + 1740 0.174 1 -187.81843 55.760007 -2375.8944 + 1750 0.175 1 -187.81881 55.786556 -2375.8944 + 1760 0.176 1 -187.82029 55.740888 -2375.8944 + 1770 0.177 1 -187.82284 55.625916 -2375.8944 + 1780 0.178 1 -187.82639 55.445397 -2375.8944 + 1790 0.179 1 -187.83088 55.203871 -2375.8944 + 1800 0.18 1 -187.83623 54.906597 -2375.8944 + 1810 0.181 1 -187.84235 54.559471 -2375.8944 + 1820 0.182 1 -187.84913 54.168949 -2375.8944 + 1830 0.183 1 -187.85646 53.741952 -2375.8943 + 1840 0.184 1 -187.86424 53.28578 -2375.8943 + 1850 0.185 1 -187.87239 52.807988 -2375.8943 + 1860 0.186 1 -187.88077 52.3163 -2375.8943 + 1870 0.187 1 -187.88925 51.81851 -2375.8943 + 1880 0.188 1 -187.89772 51.322368 -2375.8943 + 1890 0.189 1 -187.90605 50.835483 -2375.8943 + 1900 0.19 1 -187.91415 50.365218 -2375.8943 + 1910 0.191 1 -187.92189 49.9186 -2375.8943 + 1920 0.192 1 -187.92917 49.502222 -2375.8943 + 1930 0.193 1 -187.93591 49.122167 -2375.8943 + 1940 0.194 1 -187.94198 48.783928 -2375.8943 + 1950 0.195 1 -187.94737 48.492348 -2375.8943 + 1960 0.196 1 -187.95199 48.25154 -2375.8943 + 1970 0.197 1 -187.95576 48.064862 -2375.8943 + 1980 0.198 1 -187.95866 47.934875 -2375.8943 + 1990 0.199 1 -187.96065 47.863314 -2375.8943 + 2000 0.2 1 -187.96171 47.851079 -2375.8943 +Loop time of 4.40076 on 4 procs for 2000 steps with 500 atoms + +Performance: 3.927 ns/day, 6.112 hours/ns, 454.467 timesteps/s +96.2% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2934 | 1.3683 | 1.432 | 4.2 | 31.09 +Neigh | 0.005039 | 0.0053418 | 0.0054908 | 0.2 | 0.12 +Comm | 0.12642 | 0.1922 | 0.26891 | 11.6 | 4.37 +Output | 0.39256 | 0.40875 | 0.43431 | 2.5 | 9.29 +Modify | 2.395 | 2.4202 | 2.4352 | 1.0 | 54.99 +Other | | 0.006007 | | | 0.14 + +Nlocal: 125 ave 130 max 122 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +Nghost: 1324 ave 1330 max 1316 min +Histogram: 1 0 0 1 0 0 0 0 0 2 +Neighs: 6747 ave 6959 max 6652 min +Histogram: 2 1 0 0 0 0 0 0 0 1 +FullNghs: 13494 ave 14060 max 13186 min +Histogram: 2 0 0 1 0 0 0 0 0 1 + +Total # of neighbors = 53976 +Ave neighs/atom = 107.952 +Neighbor list builds = 12 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 758cc6c589..c2d5082cb6 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -23,7 +23,7 @@ set group all spin/random 31 2.2 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 3.5 -pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 neighbor 0.1 bin diff --git a/examples/SPIN/iron/log.11May18.spin.iron.g++.1 b/examples/SPIN/iron/log.11May18.spin.iron.g++.1 new file mode 100644 index 0000000000..1b27478002 --- /dev/null +++ b/examples/SPIN/iron/log.11May18.spin.iron.g++.1 @@ -0,0 +1,1115 @@ +LAMMPS (11 May 2018) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 250 atoms + Time spent = 0.000727415 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 50000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.319 | 7.319 | 7.319 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng + 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 + 50 0.005 0.076456974 9316.7659 96.663685 -0.86504718 3.1111957 -1070.7504 -1067.6392 + 100 0.01 0.076456983 9488.3743 86.965803 -0.88035771 2.7990619 -1070.4383 -1067.6392 + 150 0.015 0.076456973 9589.0566 72.421197 -0.8996913 2.3309324 -1069.9702 -1067.6392 + 200 0.02 0.076456944 9415.3095 55.633188 -0.921682 1.7905973 -1069.4298 -1067.6392 + 250 0.025 0.076456953 8878.9394 39.802206 -0.94649004 1.2810649 -1068.9203 -1067.6392 + 300 0.03 0.076457027 8203.3388 27.882295 -0.97253854 0.8974133 -1068.5366 -1067.6392 + 350 0.035 0.076457103 7720.309 21.776538 -0.99708692 0.70089477 -1068.3401 -1067.6392 + 400 0.04 0.076457117 7531.0683 21.857102 -1.0190244 0.70348778 -1068.3427 -1067.6392 + 450 0.045 0.076457072 7479.8073 26.959407 -1.0389343 0.86770942 -1068.5069 -1067.6392 + 500 0.05 0.076457001 7461.6683 34.92521 -1.0582008 1.124095 -1068.7633 -1067.6392 + 550 0.055 0.076456962 7396.1112 43.405912 -1.0785156 1.397053 -1069.0363 -1067.6392 + 600 0.06 0.076456997 7121.894 50.544844 -1.102048 1.626825 -1069.2661 -1067.6392 + 650 0.065 0.076457079 6683.4805 55.261218 -1.1296588 1.7786252 -1069.4179 -1067.6392 + 700 0.07 0.076457136 6313.6896 57.25083 -1.1595102 1.8426624 -1069.4819 -1067.6392 + 750 0.075 0.076457132 6199.0363 56.934336 -1.1893875 1.8324758 -1069.4717 -1067.6392 + 800 0.08 0.076457116 6265.997 55.266343 -1.2181223 1.7787901 -1069.418 -1067.6392 + 850 0.085 0.076457116 6326.5886 53.376453 -1.2443326 1.7179626 -1069.3572 -1067.6392 + 900 0.09 0.076457121 6336.1261 52.279557 -1.2676425 1.6826581 -1069.3219 -1067.6392 + 950 0.095 0.076457122 6288.4204 52.667743 -1.2902335 1.6951522 -1069.3344 -1067.6392 + 1000 0.1 0.076457135 6122.1622 54.684094 -1.314147 1.76005 -1069.3993 -1067.6392 + 1050 0.105 0.076457155 5830.2219 57.880399 -1.3392396 1.8629256 -1069.5022 -1067.6392 + 1100 0.11 0.076457162 5477.4214 61.505616 -1.3662331 1.979606 -1069.6188 -1067.6392 + 1150 0.115 0.076457195 5194.1423 64.810972 -1.3984474 2.0859914 -1069.7252 -1067.6392 + 1200 0.12 0.076457219 5096.2484 67.147472 -1.438326 2.1611935 -1069.8004 -1067.6392 + 1250 0.125 0.076457214 5180.7444 67.957533 -1.4822383 2.1872659 -1069.8265 -1067.6392 + 1300 0.13 0.076457208 5332.4483 66.96652 -1.5226303 2.1553694 -1069.7946 -1067.6392 + 1350 0.135 0.076457225 5441.1287 64.471602 -1.5553539 2.0750686 -1069.7143 -1067.6392 + 1400 0.14 0.076457244 5466.8622 61.292592 -1.5804721 1.9727496 -1069.612 -1067.6392 + 1450 0.145 0.07645724 5403.309 58.518161 -1.6006864 1.8834524 -1069.5227 -1067.6392 + 1500 0.15 0.076457224 5275.2171 57.1713 -1.6196756 1.8401027 -1069.4793 -1067.6392 + 1550 0.155 0.076457217 5122.7481 57.878063 -1.6407322 1.8628504 -1069.5021 -1067.6392 + 1600 0.16 0.076457217 4968.5049 60.639452 -1.6657935 1.9517278 -1069.591 -1067.6392 + 1650 0.165 0.076457208 4850.1861 64.668839 -1.690847 2.0814168 -1069.7206 -1067.6392 + 1700 0.17 0.076457217 4809.0194 68.693586 -1.7087416 2.2109564 -1069.8502 -1067.6392 + 1750 0.175 0.076457274 4835.8611 71.611033 -1.7188587 2.3048567 -1069.9441 -1067.6392 + 1800 0.18 0.076457318 4929.7428 72.815077 -1.7280248 2.3436098 -1069.9828 -1067.6392 + 1850 0.185 0.076457279 5036.6365 72.102335 -1.7426092 2.3206696 -1069.9599 -1067.6392 + 1900 0.19 0.076457222 5116.2436 69.579977 -1.7638235 2.2394856 -1069.8787 -1067.6392 + 1950 0.195 0.076457228 5207.2334 65.715745 -1.7895824 2.1151122 -1069.7543 -1067.6392 + 2000 0.2 0.076457288 5216.0413 61.340972 -1.8174915 1.9743068 -1069.6135 -1067.6392 + 2050 0.205 0.076457267 5023.1601 57.468628 -1.8456914 1.8496724 -1069.4889 -1067.6392 + 2100 0.21 0.076457198 4748.7818 55.033266 -1.8742291 1.7712884 -1069.4105 -1067.6392 + 2150 0.215 0.076457199 4558.1302 54.573806 -1.9035225 1.7565003 -1069.3957 -1067.6392 + 2200 0.22 0.076457185 4483.1644 56.074241 -1.9322669 1.804793 -1069.444 -1067.6392 + 2250 0.225 0.076457114 4430.1583 59.0552 -1.9577399 1.9007374 -1069.54 -1067.6392 + 2300 0.23 0.076457092 4353.7973 62.874849 -1.9801275 2.0236758 -1069.6629 -1067.6392 + 2350 0.235 0.076457145 4303.5275 66.892738 -2.0022129 2.1529947 -1069.7922 -1067.6392 + 2400 0.24 0.076457171 4258.6889 70.426826 -2.0233072 2.2667421 -1069.906 -1067.6392 + 2450 0.245 0.076457169 4178.5775 72.910422 -2.0405304 2.3466785 -1069.9859 -1067.6392 + 2500 0.25 0.07645717 4114.786 74.106367 -2.0531755 2.3851709 -1070.0244 -1067.6392 + 2550 0.255 0.076457136 4067.5017 74.169349 -2.0634674 2.3871981 -1070.0264 -1067.6392 + 2600 0.26 0.076457099 4045.3324 73.586199 -2.0755814 2.3684289 -1070.0077 -1067.6392 + 2650 0.265 0.076457099 4137.898 72.914235 -2.0913646 2.3468012 -1069.986 -1067.6392 + 2700 0.27 0.076457106 4332.063 72.583192 -2.1091075 2.3361464 -1069.9754 -1067.6392 + 2750 0.275 0.07645709 4465.1953 72.814559 -2.125099 2.3435931 -1069.9828 -1067.6392 + 2800 0.28 0.076457051 4516.5192 73.652154 -2.1371914 2.3705517 -1070.0098 -1067.6392 + 2850 0.285 0.076457019 4555.5962 75.060211 -2.1489378 2.4158711 -1070.0551 -1067.6392 + 2900 0.29 0.076457069 4544.2734 76.844795 -2.1667679 2.4733094 -1070.1125 -1067.6392 + 2950 0.295 0.076457172 4460.2109 78.48171 -2.1924421 2.5259948 -1070.1652 -1067.6392 + 3000 0.3 0.076457219 4323.2746 79.20682 -2.2209955 2.549333 -1070.1886 -1067.6392 + 3050 0.305 0.076457213 4155.688 78.543529 -2.2505299 2.5279844 -1070.1672 -1067.6392 + 3100 0.31 0.076457203 3969.6188 76.554785 -2.2858382 2.4639752 -1070.1032 -1067.6392 + 3150 0.315 0.076457187 3761.432 73.396149 -2.3245055 2.362312 -1070.0015 -1067.6392 + 3200 0.32 0.076457142 3602.8035 69.313196 -2.3577056 2.230899 -1069.8701 -1067.6392 + 3250 0.325 0.076457116 3505.707 65.032482 -2.3836874 2.0931209 -1069.7324 -1067.6392 + 3300 0.33 0.07645716 3424.8795 61.551539 -2.4057167 1.9810841 -1069.6203 -1067.6392 + 3350 0.335 0.076457236 3335.9672 59.709703 -2.4251844 1.9218031 -1069.561 -1067.6392 + 3400 0.34 0.076457298 3238.0186 60.026953 -2.4425501 1.9320141 -1069.5712 -1067.6392 + 3450 0.345 0.076457297 3185.0674 62.613739 -2.4593531 2.0152718 -1069.6545 -1067.6392 + 3500 0.35 0.07645723 3197.4087 67.011871 -2.4756907 2.1568291 -1069.7961 -1067.6392 + 3550 0.355 0.076457177 3216.1428 72.316209 -2.4911379 2.3275533 -1069.9668 -1067.6392 + 3600 0.36 0.076457165 3241.0326 77.550071 -2.5083858 2.4960092 -1070.1352 -1067.6392 + 3650 0.365 0.076457168 3309.6874 81.877688 -2.5306273 2.6352969 -1070.2745 -1067.6392 + 3700 0.37 0.07645718 3350.748 84.764646 -2.5595247 2.7282159 -1070.3674 -1067.6392 + 3750 0.375 0.07645721 3368.085 86.031781 -2.5938559 2.7689996 -1070.4082 -1067.6392 + 3800 0.38 0.076457208 3425.3173 85.733048 -2.6266899 2.7593847 -1070.3986 -1067.6392 + 3850 0.385 0.076457165 3420.4429 84.240647 -2.6514805 2.7113506 -1070.3506 -1067.6392 + 3900 0.39 0.076457146 3323.0403 82.320886 -2.6700966 2.6495616 -1070.2888 -1067.6392 + 3950 0.395 0.076457179 3273.2625 80.780607 -2.6892405 2.5999865 -1070.2392 -1067.6392 + 4000 0.4 0.076457229 3313.2671 79.92769 -2.709641 2.5725347 -1070.2118 -1067.6392 + 4050 0.405 0.076457272 3381.1117 79.663389 -2.7291493 2.564028 -1070.2033 -1067.6392 + 4100 0.41 0.07645731 3373.3005 79.895158 -2.7514856 2.5714877 -1070.2107 -1067.6392 + 4150 0.415 0.076457296 3279.6989 80.402828 -2.7788004 2.5878274 -1070.2271 -1067.6392 + 4200 0.42 0.076457251 3197.0478 80.770336 -2.8064773 2.599656 -1070.2389 -1067.6392 + 4250 0.425 0.076457243 3160.9065 80.756747 -2.8307967 2.5992186 -1070.2385 -1067.6392 + 4300 0.43 0.076457282 3173.9599 80.446488 -2.852192 2.5892326 -1070.2285 -1067.6392 + 4350 0.435 0.076457289 3185.8003 80.110494 -2.8726607 2.5784184 -1070.2177 -1067.6392 + 4400 0.44 0.076457262 3166.3054 80.045036 -2.8936787 2.5763116 -1070.2155 -1067.6392 + 4450 0.445 0.076457226 3177.4332 80.500194 -2.9171408 2.5909612 -1070.2302 -1067.6392 + 4500 0.45 0.076457174 3238.8362 81.573722 -2.9447352 2.6255135 -1070.2647 -1067.6392 + 4550 0.455 0.07645714 3277.7104 83.104228 -2.975052 2.6747741 -1070.314 -1067.6392 + 4600 0.46 0.076457157 3224.8571 84.845473 -3.0065552 2.7308174 -1070.37 -1067.6392 + 4650 0.465 0.076457215 3112.9952 86.608217 -3.03972 2.7875527 -1070.4268 -1067.6392 + 4700 0.47 0.076457254 3001.141 88.18732 -3.074928 2.8383773 -1070.4776 -1067.6392 + 4750 0.475 0.076457235 2904.0735 89.204263 -3.1082127 2.8711084 -1070.5103 -1067.6392 + 4800 0.48 0.076457195 2832.0276 89.24571 -3.134302 2.8724424 -1070.5117 -1067.6392 + 4850 0.485 0.076457172 2833.7453 88.206351 -3.1541802 2.8389899 -1070.4782 -1067.6392 + 4900 0.49 0.076457184 2941.993 86.310712 -3.1725372 2.7779773 -1070.4172 -1067.6392 + 4950 0.495 0.076457228 3082.4825 84.029047 -3.1931038 2.7045401 -1070.3438 -1067.6392 + 5000 0.5 0.07645727 3155.7095 81.99875 -3.2175967 2.6391934 -1070.2784 -1067.6392 + 5050 0.505 0.076457297 3162.1875 80.72053 -3.2420203 2.5980529 -1070.2373 -1067.6392 + 5100 0.51 0.076457279 3133.3889 80.483768 -3.2606472 2.5904325 -1070.2297 -1067.6392 + 5150 0.515 0.076457223 3144.6361 81.566513 -3.2759117 2.6252815 -1070.2645 -1067.6392 + 5200 0.52 0.076457166 3156.8183 84.062018 -3.2944729 2.7056013 -1070.3448 -1067.6392 + 5250 0.525 0.076457128 3059.9886 87.694328 -3.3209415 2.82251 -1070.4617 -1067.6392 + 5300 0.53 0.076457126 2891.6506 91.782947 -3.3547324 2.9541054 -1070.5933 -1067.6392 + 5350 0.535 0.076457151 2751.9451 95.417928 -3.3914125 3.0711001 -1070.7103 -1067.6392 + 5400 0.54 0.07645725 2681.0265 97.845096 -3.4276651 3.1492204 -1070.7885 -1067.6392 + 5450 0.545 0.076457325 2657.0871 98.736021 -3.4632111 3.1778955 -1070.8171 -1067.6392 + 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326.27068 -17.988379 10.501275 -1078.1405 -1067.6392 + 46500 4.65 0.076457159 948.45576 319.53501 -17.972857 10.284482 -1077.9237 -1067.6392 + 46550 4.655 0.076457197 951.57922 312.18572 -17.950863 10.04794 -1077.6872 -1067.6392 + 46600 4.66 0.076457169 953.72078 306.60692 -17.937745 9.8683816 -1077.5076 -1067.6392 + 46650 4.665 0.07645714 969.19209 304.86187 -17.945815 9.8122157 -1077.4514 -1067.6392 + 46700 4.67 0.076457121 982.50268 307.98161 -17.974576 9.9126272 -1077.5519 -1067.6392 + 46750 4.675 0.076457149 974.5768 314.91384 -18.000917 10.135746 -1077.775 -1067.6392 + 46800 4.68 0.076457222 954.17186 322.2853 -18.003497 10.373003 -1078.0122 -1067.6392 + 46850 4.685 0.076457263 943.539 327.31716 -17.991456 10.534957 -1078.1742 -1067.6392 + 46900 4.69 0.076457272 943.2156 329.68269 -17.979619 10.611093 -1078.2503 -1067.6392 + 46950 4.695 0.076457248 943.45366 330.93325 -17.974243 10.651343 -1078.2906 -1067.6392 + 47000 4.7 0.076457135 949.24404 332.85406 -17.979019 10.713166 -1078.3524 -1067.6392 + 47050 4.705 0.076457109 948.38347 335.49431 -17.990033 10.798145 -1078.4374 -1067.6392 + 47100 4.71 0.076457108 930.57759 336.79293 -18.000912 10.839942 -1078.4792 -1067.6392 + 47150 4.715 0.076457061 927.62433 334.90723 -18.010023 10.779249 -1078.4185 -1067.6392 + 47200 4.72 0.076457026 952.31461 330.77819 -18.012971 10.646353 -1078.2856 -1067.6392 + 47250 4.725 0.076457029 970.41647 328.26943 -18.01237 10.565606 -1078.2048 -1067.6392 + 47300 4.73 0.07645704 968.2995 329.56928 -18.014991 10.607443 -1078.2467 -1067.6392 + 47350 4.735 0.076457096 954.1138 332.31723 -18.02454 10.695888 -1078.3351 -1067.6392 + 47400 4.74 0.07645714 968.01812 333.90938 -18.038354 10.747133 -1078.3864 -1067.6392 + 47450 4.745 0.076457183 1006.2574 334.70242 -18.050106 10.772657 -1078.4119 -1067.6392 + 47500 4.75 0.076457147 1037.4547 335.39669 -18.062338 10.795003 -1078.4342 -1067.6392 + 47550 4.755 0.076457004 1027.5546 333.98227 -18.07862 10.749479 -1078.3887 -1067.6392 + 47600 4.76 0.076457078 986.81013 328.40773 -18.100384 10.570058 -1078.2093 -1067.6392 + 47650 4.765 0.076457236 980.12421 319.46388 -18.120191 10.282193 -1077.9214 -1067.6392 + 47700 4.77 0.076457087 973.75413 310.20532 -18.133538 9.984199 -1077.6234 -1067.6392 + 47750 4.775 0.076456955 944.49227 304.05996 -18.150575 9.7864056 -1077.4256 -1067.6392 + 47800 4.78 0.076457043 934.26558 302.74055 -18.16342 9.7439395 -1077.3832 -1067.6392 + 47850 4.785 0.076457163 946.5867 306.50326 -18.158739 9.8650453 -1077.5043 -1067.6392 + 47900 4.79 0.076457207 956.86274 314.93949 -18.15119 10.136572 -1077.7758 -1067.6392 + 47950 4.795 0.07645715 958.82327 326.06488 -18.164425 10.494651 -1078.1339 -1067.6392 + 48000 4.8 0.076457039 947.13341 336.0645 -18.196245 10.816497 -1078.4557 -1067.6392 + 48050 4.805 0.076457079 939.87276 341.25341 -18.222449 10.983506 -1078.6227 -1067.6392 + 48100 4.81 0.076457027 941.59608 340.87478 -18.232947 10.971319 -1078.6106 -1067.6392 + 48150 4.815 0.076456851 947.69448 337.06143 -18.235444 10.848584 -1078.4878 -1067.6392 + 48200 4.82 0.076456923 945.0083 331.93845 -18.226235 10.683697 -1078.3229 -1067.6392 + 48250 4.825 0.076457065 955.23353 326.88598 -18.206503 10.521079 -1078.1603 -1067.6392 + 48300 4.83 0.076457035 976.25082 323.10993 -18.198786 10.399544 -1078.0388 -1067.6392 + 48350 4.835 0.076456918 980.22652 320.95231 -18.21424 10.330099 -1077.9693 -1067.6392 + 48400 4.84 0.07645681 991.61794 319.56431 -18.236887 10.285425 -1077.9247 -1067.6392 + 48450 4.845 0.076456811 1004.3973 319.00657 -18.259638 10.267474 -1077.9067 -1067.6392 + 48500 4.85 0.076456872 1011.2382 320.78368 -18.281738 10.324672 -1077.9639 -1067.6392 + 48550 4.855 0.076456865 1011.4359 325.48338 -18.293785 10.475935 -1078.1152 -1067.6392 + 48600 4.86 0.076456844 1005.7488 332.46822 -18.305193 10.700748 -1078.34 -1067.6392 + 48650 4.865 0.076456876 989.87609 340.85827 -18.332595 10.970788 -1078.61 -1067.6392 + 48700 4.87 0.07645693 968.07155 348.89288 -18.372402 11.229388 -1078.8686 -1067.6392 + 48750 4.875 0.076456873 954.48433 354.07093 -18.412323 11.396048 -1079.0353 -1067.6392 + 48800 4.88 0.076456838 951.82821 354.8518 -18.445418 11.421181 -1079.0604 -1067.6392 + 48850 4.885 0.076456946 955.18291 351.65785 -18.473652 11.318381 -1078.9576 -1067.6392 + 48900 4.89 0.076457014 961.21122 345.9779 -18.498732 11.135567 -1078.7748 -1067.6392 + 48950 4.895 0.076456863 971.60448 338.99359 -18.517002 10.910772 -1078.55 -1067.6392 + 49000 4.9 0.076456715 983.55102 331.29604 -18.525123 10.66302 -1078.3022 -1067.6392 + 49050 4.905 0.076456793 965.60848 324.24302 -18.535514 10.436013 -1078.0752 -1067.6392 + 49100 4.91 0.076456864 944.53951 319.79955 -18.557009 10.292997 -1077.9322 -1067.6392 + 49150 4.915 0.076456768 947.20225 319.09103 -18.582911 10.270192 -1077.9094 -1067.6392 + 49200 4.92 0.076456734 944.86084 321.47471 -18.607567 10.346913 -1077.9861 -1067.6392 + 49250 4.925 0.076456851 940.6342 324.66116 -18.626242 10.449471 -1078.0887 -1067.6392 + 49300 4.93 0.076456872 950.6162 326.9518 -18.64032 10.523198 -1078.1624 -1067.6392 + 49350 4.935 0.076456643 952.42705 328.08816 -18.649274 10.559772 -1078.199 -1067.6392 + 49400 4.94 0.076456451 940.33548 329.05106 -18.66058 10.590764 -1078.23 -1067.6392 + 49450 4.945 0.076456558 946.93554 331.05799 -18.683544 10.655358 -1078.2946 -1067.6392 + 49500 4.95 0.076456719 968.13429 334.1178 -18.710726 10.753841 -1078.3931 -1067.6392 + 49550 4.955 0.076456712 989.14725 337.02333 -18.733226 10.847357 -1078.4866 -1067.6392 + 49600 4.96 0.076456681 986.97561 338.47429 -18.752155 10.894058 -1078.5333 -1067.6392 + 49650 4.965 0.076456692 980.18259 338.36307 -18.779369 10.890478 -1078.5297 -1067.6392 + 49700 4.97 0.076456776 962.29895 337.41689 -18.815353 10.860024 -1078.4993 -1067.6392 + 49750 4.975 0.076456852 943.47442 335.97999 -18.836611 10.813777 -1078.453 -1067.6392 + 49800 4.98 0.076456829 951.10385 334.29845 -18.839995 10.759655 -1078.3989 -1067.6392 + 49850 4.985 0.076456797 968.57767 333.00568 -18.84792 10.718046 -1078.3573 -1067.6392 + 49900 4.99 0.076456886 973.40031 332.98155 -18.860429 10.71727 -1078.3565 -1067.6392 + 49950 4.995 0.076456914 964.32242 335.13156 -18.853933 10.786469 -1078.4257 -1067.6392 + 50000 5 0.076456921 972.52311 340.63067 -18.841947 10.963463 -1078.6027 -1067.6392 +Loop time of 90.4316 on 1 procs for 50000 steps with 250 atoms + +Performance: 4.777 ns/day, 5.024 hours/ns, 552.904 timesteps/s +99.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 37.302 | 37.302 | 37.302 | 0.0 | 41.25 +Neigh | 0.386 | 0.386 | 0.386 | 0.0 | 0.43 +Comm | 0.7718 | 0.7718 | 0.7718 | 0.0 | 0.85 +Output | 15.35 | 15.35 | 15.35 | 0.0 | 16.97 +Modify | 36.465 | 36.465 | 36.465 | 0.0 | 40.32 +Other | | 0.1579 | | | 0.17 + +Nlocal: 250 ave 250 max 250 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1327 ave 1327 max 1327 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7747 ave 7747 max 7747 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15494 ave 15494 max 15494 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15494 +Ave neighs/atom = 61.976 +Neighbor list builds = 614 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:30 diff --git a/examples/SPIN/iron/log.11May18.spin.iron.g++.4 b/examples/SPIN/iron/log.11May18.spin.iron.g++.4 new file mode 100644 index 0000000000..1467f8e2c5 --- /dev/null +++ b/examples/SPIN/iron/log.11May18.spin.iron.g++.4 @@ -0,0 +1,1115 @@ +LAMMPS (11 May 2018) +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +Lattice spacing in x,y,z = 2.8665 2.8665 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 250 atoms + Time spent = 0.00023818 secs + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 + 250 settings made for spin/random +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_tmag temp v_emag ke pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 50000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.77337 + ghost atom cutoff = 5.77337 + binsize = 2.88668, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes +Step Time v_magnorm v_tmag Temp v_emag KinEng PotEng TotEng + 0 0 0.076456975 9109.0924 100.00358 -0.85791269 3.2186929 -1070.8579 -1067.6392 + 50 0.005 0.076456995 9402.4007 96.298333 -0.85659448 3.0994366 -1070.7387 -1067.6392 + 100 0.01 0.076457028 9589.1846 86.330828 -0.87003341 2.7786247 -1070.4179 -1067.6392 + 150 0.015 0.076457074 9673.9268 71.603402 -0.89006992 2.3046111 -1069.9438 -1067.6392 + 200 0.02 0.076457106 9509.1148 54.648817 -0.91124541 1.7589146 -1069.3981 -1067.6392 + 250 0.025 0.076457128 9004.27 38.599515 -0.93187522 1.2423553 -1068.8816 -1067.6392 + 300 0.03 0.076457157 8353.4371 26.383018 -0.95082226 0.8491579 -1068.4884 -1067.6392 + 350 0.035 0.076457207 7911.1316 20.01039 -0.96826468 0.64404992 -1068.2833 -1067.6392 + 400 0.04 0.076457243 7775.9492 20.097682 -0.98706373 0.64685949 -1068.2861 -1067.6392 + 450 0.045 0.076457231 7737.1225 25.687511 -1.0095684 0.82677249 -1068.466 -1067.6392 + 500 0.05 0.076457204 7676.9809 34.604697 -1.0349855 1.113779 -1068.753 -1067.6392 + 550 0.055 0.076457196 7550.2809 44.251809 -1.0609123 1.4242788 -1069.0635 -1067.6392 + 600 0.06 0.076457188 7209.7657 52.475202 -1.0880854 1.6889551 -1069.3282 -1067.6392 + 650 0.065 0.07645718 6691.1787 57.926479 -1.1179657 1.8644087 -1069.5036 -1067.6392 + 700 0.07 0.076457185 6276.4003 60.030548 -1.1469999 1.9321298 -1069.5714 -1067.6392 + 750 0.075 0.07645719 6149.9253 59.122504 -1.1721939 1.9029037 -1069.5421 -1067.6392 + 800 0.08 0.076457195 6207.0587 56.349146 -1.1949365 1.813641 -1069.4529 -1067.6392 + 850 0.085 0.076457199 6328.4635 53.154464 -1.2164642 1.7108177 -1069.35 -1067.6392 + 900 0.09 0.076457199 6456.2716 50.837416 -1.2366018 1.6362417 -1069.2755 -1067.6392 + 950 0.095 0.076457222 6495.1064 50.234549 -1.2539657 1.6168379 -1069.2561 -1067.6392 + 1000 0.1 0.076457266 6416.775 51.592727 -1.2671834 1.6605519 -1069.2998 -1067.6392 + 1050 0.105 0.076457256 6305.9015 54.719414 -1.2794824 1.7611868 -1069.4004 -1067.6392 + 1100 0.11 0.076457222 6165.987 59.01343 -1.2960617 1.8993931 -1069.5386 -1067.6392 + 1150 0.115 0.076457194 5941.7807 63.475298 -1.317859 2.0430017 -1069.6822 -1067.6392 + 1200 0.12 0.076457182 5692.0982 67.036713 -1.3432854 2.1576286 -1069.7969 -1067.6392 + 1250 0.125 0.076457217 5543.1736 68.917405 -1.3719994 2.2181602 -1069.8574 -1067.6392 + 1300 0.13 0.076457263 5507.9968 68.753418 -1.4042339 2.2128821 -1069.8521 -1067.6392 + 1350 0.135 0.076457286 5500.7848 66.608286 -1.4385667 2.1438394 -1069.7831 -1067.6392 + 1400 0.14 0.076457254 5523.456 62.967429 -1.4712143 2.0266556 -1069.6659 -1067.6392 + 1450 0.145 0.076457188 5501.5777 58.75732 -1.4990458 1.89115 -1069.5304 -1067.6392 + 1500 0.15 0.076457175 5324.4931 55.246308 -1.5236774 1.7781453 -1069.4174 -1067.6392 + 1550 0.155 0.076457234 5025.5908 53.607297 -1.5492947 1.7253925 -1069.3646 -1067.6392 + 1600 0.16 0.076457297 4742.9546 54.443418 -1.5785798 1.7523036 -1069.3915 -1067.6392 + 1650 0.165 0.076457321 4558.083 57.572305 -1.6113848 1.8530093 -1069.4922 -1067.6392 + 1700 0.17 0.076457304 4479.4352 62.073307 -1.6443595 1.9978776 -1069.6371 -1067.6392 + 1750 0.175 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-1078.1515 -1067.6392 + 42800 4.28 0.076458022 972.52239 325.00876 -17.091275 10.460659 -1078.0999 -1067.6392 + 42850 4.285 0.076458002 992.87865 320.17152 -17.108075 10.304969 -1077.9442 -1067.6392 + 42900 4.29 0.076457841 1006.327 311.59438 -17.103583 10.028907 -1077.6681 -1067.6392 + 42950 4.295 0.076457788 1002.2455 300.38593 -17.078254 9.6681543 -1077.3074 -1067.6392 + 43000 4.3 0.076457862 996.17457 290.24794 -17.044976 9.3418551 -1076.9811 -1067.6392 + 43050 4.305 0.076457877 1000.9547 285.54988 -17.01983 9.1906446 -1076.8299 -1067.6392 + 43100 4.31 0.076457942 988.65155 288.59122 -17.015533 9.2885325 -1076.9278 -1067.6392 + 43150 4.315 0.076457999 972.41145 298.32202 -17.033256 9.6017256 -1077.241 -1067.6392 + 43200 4.32 0.076458028 948.97512 311.09248 -17.065815 10.012753 -1077.652 -1067.6392 + 43250 4.325 0.076457935 916.82485 322.42515 -17.093329 10.377504 -1078.0167 -1067.6392 + 43300 4.33 0.076457873 899.77572 329.85568 -17.106846 10.616661 -1078.2559 -1067.6392 + 43350 4.335 0.076457929 878.86717 333.35452 -17.115682 10.729274 -1078.3685 -1067.6392 + 43400 4.34 0.076457966 874.70786 333.18911 -17.121427 10.72395 -1078.3632 -1067.6392 + 43450 4.345 0.076458006 891.26384 329.38375 -17.117357 10.601472 -1078.2407 -1067.6392 + 43500 4.35 0.076458001 898.35186 322.8122 -17.107186 10.389961 -1078.0292 -1067.6392 + 43550 4.355 0.076458013 901.74597 315.36342 -17.103127 10.150216 -1077.7894 -1067.6392 + 43600 4.36 0.076458088 926.67246 308.8075 -17.112922 9.9392091 -1077.5784 -1067.6392 + 43650 4.365 0.076458104 960.6166 303.94548 -17.140357 9.7827213 -1077.422 -1067.6392 + 43700 4.37 0.076458063 975.11769 300.59062 -17.177028 9.6747425 -1077.314 -1067.6392 + 43750 4.375 0.076458054 968.24523 298.47066 -17.207996 9.60651 -1077.2457 -1067.6392 + 43800 4.38 0.076458041 964.14007 298.09373 -17.232401 9.5943781 -1077.2336 -1067.6392 + 43850 4.385 0.076457954 965.79688 300.53579 -17.264344 9.6729776 -1077.3122 -1067.6392 + 43900 4.39 0.076457854 955.96603 305.88479 -17.306956 9.8451395 -1077.4844 -1067.6392 + 43950 4.395 0.076457896 941.12525 312.31823 -17.341534 10.052205 -1077.6914 -1067.6392 + 44000 4.4 0.076457859 938.67889 317.5795 -17.360921 10.221543 -1077.8608 -1067.6392 + 44050 4.405 0.076457719 947.63231 320.31294 -17.381896 10.309521 -1077.9488 -1067.6392 + 44100 4.41 0.076457755 969.34037 320.05455 -17.418322 10.301204 -1077.9404 -1067.6392 + 44150 4.415 0.076457877 994.80806 316.92978 -17.455307 10.200631 -1077.8399 -1067.6392 + 44200 4.42 0.076457883 994.27896 312.50804 -17.485343 10.058314 -1077.6975 -1067.6392 + 44250 4.425 0.076457773 973.05564 308.95598 -17.522396 9.943988 -1077.5832 -1067.6392 + 44300 4.43 0.076457724 951.78988 307.21327 -17.563966 9.8878976 -1077.5271 -1067.6392 + 44350 4.435 0.076457759 928.72012 308.03041 -17.602557 9.9141978 -1077.5534 -1067.6392 + 44400 4.44 0.076457834 916.44987 311.99524 -17.635148 10.041809 -1077.681 -1067.6392 + 44450 4.445 0.076457893 928.75804 317.70608 -17.652296 10.225617 -1077.8648 -1067.6392 + 44500 4.45 0.076457885 943.60516 322.59137 -17.661113 10.382853 -1078.0221 -1067.6392 + 44550 4.455 0.076457906 945.49994 325.00133 -17.680273 10.46042 -1078.0997 -1067.6392 + 44600 4.46 0.076457941 952.36178 325.6626 -17.717875 10.481703 -1078.1209 -1067.6392 + 44650 4.465 0.076457852 940.32266 326.47902 -17.757759 10.507981 -1078.1472 -1067.6392 + 44700 4.47 0.076457689 897.56364 327.57886 -17.783166 10.54338 -1078.1826 -1067.6392 + 44750 4.475 0.076457713 857.39373 327.4808 -17.804428 10.540224 -1078.1795 -1067.6392 + 44800 4.48 0.07645791 851.17923 325.52967 -17.833839 10.477425 -1078.1167 -1067.6392 + 44850 4.485 0.076458019 869.19875 322.22447 -17.859584 10.371045 -1078.0103 -1067.6392 + 44900 4.49 0.076457959 892.97974 318.64189 -17.864667 10.255737 -1077.895 -1067.6392 + 44950 4.495 0.076457921 899.76829 316.57454 -17.858322 10.189197 -1077.8284 -1067.6392 + 45000 4.5 0.07645794 879.79667 318.12269 -17.875334 10.239026 -1077.8783 -1067.6392 + 45050 4.505 0.076457864 861.6753 323.54624 -17.930753 10.413587 -1078.0528 -1067.6392 + 45100 4.51 0.076457773 868.31935 329.69269 -17.990903 10.611415 -1078.2506 -1067.6392 + 45150 4.515 0.076457818 892.5502 332.57348 -18.015322 10.704136 -1078.3434 -1067.6392 + 45200 4.52 0.076457979 934.55633 331.51408 -18.006044 10.670038 -1078.3093 -1067.6392 + 45250 4.525 0.076457934 969.26205 329.02929 -17.994029 10.590063 -1078.2293 -1067.6392 + 45300 4.53 0.076457821 986.82839 326.98424 -17.994973 10.524241 -1078.1635 -1067.6392 + 45350 4.535 0.076457878 969.0246 325.50185 -18.001111 10.47653 -1078.1158 -1067.6392 + 45400 4.54 0.076458012 949.66785 324.76289 -18.004536 10.452746 -1078.092 -1067.6392 + 45450 4.545 0.076457931 934.25079 325.87047 -18.014727 10.488394 -1078.1276 -1067.6392 + 45500 4.55 0.076457855 926.68239 328.82491 -18.026773 10.583485 -1078.2227 -1067.6392 + 45550 4.555 0.076457796 929.74295 331.7329 -18.027681 10.677081 -1078.3163 -1067.6392 + 45600 4.56 0.076457858 934.2471 332.34645 -18.020161 10.696829 -1078.3361 -1067.6392 + 45650 4.565 0.076457947 919.70747 330.09857 -18.007458 10.624479 -1078.2637 -1067.6392 + 45700 4.57 0.076457972 912.95486 326.17283 -17.995078 10.498126 -1078.1374 -1067.6392 + 45750 4.575 0.076457896 941.11127 321.60716 -17.994665 10.351176 -1077.9904 -1067.6392 + 45800 4.58 0.076457862 966.79612 317.78513 -18.009696 10.228161 -1077.8674 -1067.6392 + 45850 4.585 0.076457935 944.28578 315.85752 -18.027571 10.16612 -1077.8053 -1067.6392 + 45900 4.59 0.076458044 901.04422 316.68004 -18.043848 10.192593 -1077.8318 -1067.6392 + 45950 4.595 0.076458007 879.51756 320.93625 -18.067698 10.329582 -1077.9688 -1067.6392 + 46000 4.6 0.076457964 872.83739 327.90148 -18.094801 10.553764 -1078.193 -1067.6392 + 46050 4.605 0.076457967 876.29409 335.50363 -18.112035 10.798445 -1078.4377 -1067.6392 + 46100 4.61 0.076457881 897.82101 341.25719 -18.123994 10.983628 -1078.6229 -1067.6392 + 46150 4.615 0.076457848 917.72011 342.09311 -18.135768 11.010532 -1078.6498 -1067.6392 + 46200 4.62 0.076457904 935.79066 336.81461 -18.142721 10.84064 -1078.4799 -1067.6392 + 46250 4.625 0.07645791 958.856 329.24209 -18.153564 10.596912 -1078.2361 -1067.6392 + 46300 4.63 0.076457941 976.84674 323.74284 -18.177828 10.419914 -1078.0591 -1067.6392 + 46350 4.635 0.076457974 986.64452 321.53234 -18.208728 10.348768 -1077.988 -1067.6392 + 46400 4.64 0.076457862 996.7259 323.14828 -18.22492 10.400778 -1078.04 -1067.6392 + 46450 4.645 0.076457805 1006.0233 328.59085 -18.21408 10.575952 -1078.2152 -1067.6392 + 46500 4.65 0.076457941 1004.0925 335.85497 -18.186199 10.809753 -1078.449 -1067.6392 + 46550 4.655 0.076457976 986.50596 341.77518 -18.164044 11.0003 -1078.6395 -1067.6392 + 46600 4.66 0.076457959 977.94506 343.98758 -18.166618 11.071507 -1078.7107 -1067.6392 + 46650 4.665 0.07645792 979.65854 341.91053 -18.193889 11.004656 -1078.6439 -1067.6392 + 46700 4.67 0.07645783 995.8469 337.32643 -18.237006 10.857113 -1078.4963 -1067.6392 + 46750 4.675 0.076457742 996.88168 332.71719 -18.282271 10.708761 -1078.348 -1067.6392 + 46800 4.68 0.076457785 982.69373 328.43469 -18.306019 10.570925 -1078.2102 -1067.6392 + 46850 4.685 0.076457823 978.36015 323.5801 -18.306181 10.414677 -1078.0539 -1067.6392 + 46900 4.69 0.076457791 962.75325 318.03098 -18.3112 10.236074 -1077.8753 -1067.6392 + 46950 4.695 0.076457771 943.72644 312.62711 -18.333493 10.062146 -1077.7014 -1067.6392 + 47000 4.7 0.076457655 933.06364 309.79024 -18.359925 9.9708393 -1077.6101 -1067.6392 + 47050 4.705 0.076457527 923.63321 312.99794 -18.385002 10.074082 -1077.7133 -1067.6392 + 47100 4.71 0.076457491 918.61147 323.5351 -18.420653 10.413228 -1078.0525 -1067.6392 + 47150 4.715 0.076457637 920.24413 338.17027 -18.464512 10.884273 -1078.5235 -1067.6392 + 47200 4.72 0.076457729 914.26076 351.25395 -18.491106 11.305381 -1078.9446 -1067.6392 + 47250 4.725 0.07645769 894.45791 358.77754 -18.490423 11.547534 -1079.1868 -1067.6392 + 47300 4.73 0.076457673 866.24513 359.47999 -18.476062 11.570142 -1079.2094 -1067.6392 + 47350 4.735 0.076457644 850.87063 353.65236 -18.459228 11.382576 -1079.0218 -1067.6392 + 47400 4.74 0.07645765 861.60254 342.84162 -18.444647 11.034624 -1078.6739 -1067.6392 + 47450 4.745 0.076457629 868.52502 329.8691 -18.432312 10.617093 -1078.2563 -1067.6392 + 47500 4.75 0.076457475 874.96863 318.16288 -18.423034 10.240319 -1077.8795 -1067.6392 + 47550 4.755 0.076457461 893.70831 310.61468 -18.425459 9.9973745 -1077.6366 -1067.6392 + 47600 4.76 0.076457507 898.58686 308.29041 -18.437291 9.9225663 -1077.5618 -1067.6392 + 47650 4.765 0.076457495 906.98902 310.84197 -18.447354 10.00469 -1077.6439 -1067.6392 + 47700 4.77 0.076457476 917.08363 317.51731 -18.453233 10.219541 -1077.8588 -1067.6392 + 47750 4.775 0.07645741 913.18684 326.63525 -18.458615 10.513009 -1078.1522 -1067.6392 + 47800 4.78 0.076457341 914.30453 335.22798 -18.466228 10.789573 -1078.4288 -1067.6392 + 47850 4.785 0.076457324 930.54553 340.64884 -18.477564 10.964047 -1078.6033 -1067.6392 + 47900 4.79 0.076457362 944.82928 342.0923 -18.497904 11.010506 -1078.6497 -1067.6392 + 47950 4.795 0.076457403 948.97835 339.9758 -18.525445 10.942385 -1078.5816 -1067.6392 + 48000 4.8 0.076457478 949.55048 335.14347 -18.544304 10.786853 -1078.4261 -1067.6392 + 48050 4.805 0.076457492 934.49484 329.4616 -18.547259 10.603977 -1078.2432 -1067.6392 + 48100 4.81 0.076457483 906.2488 325.50663 -18.537762 10.476683 -1078.1159 -1067.6392 + 48150 4.815 0.076457537 907.61196 324.83016 -18.527959 10.454911 -1078.0941 -1067.6392 + 48200 4.82 0.076457521 928.41301 327.05163 -18.532299 10.526411 -1078.1656 -1067.6392 + 48250 4.825 0.076457453 941.11541 331.5379 -18.558254 10.670805 -1078.31 -1067.6392 + 48300 4.83 0.07645744 943.62955 337.63093 -18.594136 10.866914 -1078.5061 -1067.6392 + 48350 4.835 0.076457431 950.73848 343.5387 -18.62029 11.05706 -1078.6963 -1067.6392 + 48400 4.84 0.076457508 977.05827 347.46226 -18.634634 11.183342 -1078.8226 -1067.6392 + 48450 4.845 0.076457572 985.51176 349.38288 -18.652405 11.245159 -1078.8844 -1067.6392 + 48500 4.85 0.0764575 966.51991 350.00883 -18.680976 11.265306 -1078.9045 -1067.6392 + 48550 4.855 0.076457449 952.81522 348.84984 -18.705088 11.228003 -1078.8672 -1067.6392 + 48600 4.86 0.07645757 956.4504 345.07299 -18.706134 11.106442 -1078.7457 -1067.6392 + 48650 4.865 0.076457648 962.27213 339.6091 -18.687227 10.930583 -1078.5698 -1067.6392 + 48700 4.87 0.076457531 951.28586 335.48047 -18.675207 10.797699 -1078.4369 -1067.6392 + 48750 4.875 0.076457622 939.27346 335.37698 -18.691822 10.794368 -1078.4336 -1067.6392 + 48800 4.88 0.07645763 929.93644 338.62392 -18.723472 10.898874 -1078.5381 -1067.6392 + 48850 4.885 0.07645746 927.0018 341.61788 -18.739309 10.995236 -1078.6345 -1067.6392 + 48900 4.89 0.076457454 933.2133 341.45716 -18.734537 10.990064 -1078.6293 -1067.6392 + 48950 4.895 0.076457525 927.17347 338.03446 -18.732333 10.879901 -1078.5191 -1067.6392 + 49000 4.9 0.076457565 934.00454 333.29208 -18.749493 10.727264 -1078.3665 -1067.6392 + 49050 4.905 0.076457546 946.42674 329.88244 -18.783172 10.617522 -1078.2568 -1067.6392 + 49100 4.91 0.076457456 953.85036 329.62056 -18.816988 10.609094 -1078.2483 -1067.6392 + 49150 4.915 0.076457497 981.62511 332.41677 -18.829947 10.699092 -1078.3383 -1067.6392 + 49200 4.92 0.076457502 1010.935 336.90702 -18.819016 10.843614 -1078.4828 -1067.6392 + 49250 4.925 0.076457418 1025.5157 341.57069 -18.807495 10.993718 -1078.6329 -1067.6392 + 49300 4.93 0.076457502 1027.8193 344.89678 -18.811783 11.100771 -1078.74 -1067.6392 + 49350 4.935 0.076457543 1020.505 345.48293 -18.816811 11.119636 -1078.7589 -1067.6392 + 49400 4.94 0.076457478 1016.2039 342.92093 -18.803277 11.037176 -1078.6764 -1067.6392 + 49450 4.945 0.07645749 1018.2955 337.76884 -18.778837 10.871352 -1078.5106 -1067.6392 + 49500 4.95 0.07645759 1012.1553 330.63853 -18.761954 10.641858 -1078.2811 -1067.6392 + 49550 4.955 0.076457651 985.5222 322.69351 -18.765732 10.386141 -1078.0254 -1067.6392 + 49600 4.96 0.076457607 966.22788 316.25074 -18.798665 10.178775 -1077.818 -1067.6392 + 49650 4.965 0.076457494 961.04675 313.18195 -18.839015 10.080004 -1077.7192 -1067.6392 + 49700 4.97 0.076457431 960.65868 314.4735 -18.863274 10.121574 -1077.7608 -1067.6392 + 49750 4.975 0.076457515 966.54445 320.68235 -18.880959 10.32141 -1077.9606 -1067.6392 + 49800 4.98 0.076457498 965.47876 331.30789 -18.90627 10.663401 -1078.3026 -1067.6392 + 49850 4.985 0.076457382 964.05595 343.93887 -18.938996 11.069939 -1078.7092 -1067.6392 + 49900 4.99 0.076457357 944.93024 354.89734 -18.970612 11.422646 -1079.0619 -1067.6392 + 49950 4.995 0.076457532 918.77322 361.48317 -18.987516 11.634616 -1079.2739 -1067.6392 + 50000 5 0.07645762 900.51128 363.08297 -18.994661 11.686107 -1079.3253 -1067.6392 +Loop time of 52.5523 on 4 procs for 50000 steps with 250 atoms + +Performance: 8.220 ns/day, 2.920 hours/ns, 951.434 timesteps/s +94.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 10.242 | 10.478 | 10.799 | 6.3 | 19.94 +Neigh | 0.10368 | 0.10776 | 0.11329 | 1.1 | 0.21 +Comm | 2.4492 | 2.7097 | 2.8852 | 11.0 | 5.16 +Output | 5.5737 | 5.9107 | 6.2742 | 11.8 | 11.25 +Modify | 32.833 | 33.256 | 33.661 | 5.2 | 63.28 +Other | | 0.09063 | | | 0.17 + +Nlocal: 62.5 ave 66 max 57 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 772 ave 785 max 755 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 1931 ave 2025 max 1751 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +FullNghs: 3862 ave 4082 max 3518 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 15448 +Ave neighs/atom = 61.792 +Neighbor list builds = 614 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:52 diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index 2fa16b8a1b..ba447b077f 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -24,7 +24,7 @@ set group all spin/random 31 0.63 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/nickel/Ni99.eam.alloy Ni +pair_coeff * * eam/alloy Ni99.eam.alloy Ni pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 neighbor 0.1 bin diff --git a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 b/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 new file mode 100644 index 0000000000..82f54f4e6b --- /dev/null +++ b/examples/SPIN/nickel/log.11May18.spin.nickel.g++.1 @@ -0,0 +1,157 @@ +LAMMPS (11 May 2018) +# fcc nickel in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + Time spent = 0.000804186 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes +Step Time v_magnorm v_emag Temp v_tmag TotEng + 0 0 0.028733803 0.40997576 100.03408 -9550.1342 -2218.1018 + 50 0.005 0.028733807 0.070491717 101.47879 -56307.038 -2218.1018 + 100 0.01 0.028733815 -0.70937134 101.7311 5851.6355 -2218.1018 + 150 0.015 0.028733823 -1.853981 99.63039 2395.8677 -2218.1018 + 200 0.02 0.028733828 -3.2679239 94.850105 1482.3486 -2218.1018 + 250 0.025 0.028733824 -4.863967 88.444584 1100.7396 -2218.1018 + 300 0.03 0.028733807 -6.5763457 82.689581 899.56642 -2218.1018 + 350 0.035 0.028733783 -8.3489158 80.108798 768.64457 -2218.1018 + 400 0.04 0.028733763 -10.120216 82.374947 670.03091 -2218.1018 + 450 0.045 0.028733755 -11.828932 89.814597 593.77931 -2218.1018 + 500 0.05 0.028733762 -13.423712 101.39613 535.03371 -2218.1018 + 550 0.055 0.028733783 -14.866724 115.07399 489.92024 -2218.1018 + 600 0.06 0.028733801 -16.135279 128.57849 458.66654 -2218.1018 + 650 0.065 0.028733804 -17.222838 140.22402 440.11437 -2218.1018 + 700 0.07 0.028733795 -18.154813 149.61295 425.91356 -2218.1018 + 750 0.075 0.028733781 -18.996903 157.5814 412.82654 -2218.1018 + 800 0.08 0.028733768 -19.804249 164.92075 407.77954 -2218.1018 + 850 0.085 0.028733752 -20.579151 171.67278 406.84726 -2218.1018 + 900 0.09 0.028733728 -21.294277 177.67238 399.69633 -2218.1018 + 950 0.095 0.028733715 -21.943945 183.2621 389.92281 -2218.1018 + 1000 0.1 0.02873374 -22.551277 188.99284 383.19592 -2218.1018 + 1050 0.105 0.028733783 -23.120147 194.51391 375.87245 -2218.1018 + 1100 0.11 0.028733792 -23.602325 198.18631 365.37753 -2218.1018 + 1150 0.115 0.028733774 -23.976048 199.04022 354.04863 -2218.1018 + 1200 0.12 0.02873376 -24.31575 198.41999 346.40397 -2218.1018 + 1250 0.125 0.028733759 -24.718347 198.3669 343.1701 -2218.1018 + 1300 0.13 0.028733765 -25.189073 199.57949 336.90052 -2218.1018 + 1350 0.135 0.028733774 -25.650252 201.45897 329.07023 -2218.1018 + 1400 0.14 0.028733785 -26.042702 203.6926 327.97373 -2218.1018 + 1450 0.145 0.028733791 -26.373965 206.80469 327.38747 -2218.1018 + 1500 0.15 0.028733791 -26.691802 211.43923 322.75885 -2218.1018 + 1550 0.155 0.028733794 -27.021573 217.10969 315.55781 -2218.1018 + 1600 0.16 0.028733792 -27.344066 222.16052 310.6743 -2218.1018 + 1650 0.165 0.028733788 -27.640017 225.28449 310.49671 -2218.1018 + 1700 0.17 0.028733803 -27.907241 226.37676 310.9389 -2218.1018 + 1750 0.175 0.028733828 -28.143477 226.31095 313.28034 -2218.1018 + 1800 0.18 0.028733833 -28.363397 226.43633 317.31668 -2218.1018 + 1850 0.185 0.028733811 -28.58153 227.36287 318.98645 -2218.1018 + 1900 0.19 0.028733796 -28.785208 228.39889 316.9972 -2218.1018 + 1950 0.195 0.028733826 -28.9724 228.84666 309.8027 -2218.1018 + 2000 0.2 0.02873386 -29.175039 228.918 297.88519 -2218.1018 +Loop time of 10.033 on 1 procs for 2000 steps with 500 atoms + +Performance: 1.722 ns/day, 13.935 hours/ns, 199.342 timesteps/s +99.4% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.909 | 3.909 | 3.909 | 0.0 | 38.96 +Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 0.31 +Comm | 0.046559 | 0.046559 | 0.046559 | 0.0 | 0.46 +Output | 2.4087 | 2.4087 | 2.4087 | 0.0 | 24.01 +Modify | 3.625 | 3.625 | 3.625 | 0.0 | 36.13 +Other | | 0.01268 | | | 0.13 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1956 ave 1956 max 1956 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19508 ave 19508 max 19508 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 39016 ave 39016 max 39016 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 39016 +Ave neighs/atom = 78.032 +Neighbor list builds = 21 +Dangerous builds = 0 + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:10 diff --git a/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 b/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 new file mode 100644 index 0000000000..373271459f --- /dev/null +++ b/examples/SPIN/nickel/log.11May18.spin.nickel.g++.4 @@ -0,0 +1,157 @@ +LAMMPS (11 May 2018) +# fcc nickel in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice fcc 3.524 +Lattice spacing in x,y,z = 3.524 3.524 3.524 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (17.62 17.62 17.62) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + Time spent = 0.000523567 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.69 + +set group all spin/random 31 0.63 + 500 settings made for spin/random +#set group all spin 0.63 0.0 0.0 1.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Ni99.eam.alloy Ni +pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp v_tmag etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 50 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 2000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 5.90375 + ghost atom cutoff = 5.90375 + binsize = 2.95187, bins = 6 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes +Step Time v_magnorm v_emag Temp v_tmag TotEng + 0 0 0.028733803 0.40997576 100.03408 -9550.1342 -2218.1018 + 50 0.005 0.028733805 0.25324083 98.741633 -15727.749 -2218.1018 + 100 0.01 0.028733812 -0.37320751 97.073875 11244.373 -2218.1018 + 150 0.015 0.028733819 -1.3971549 94.073447 3250.0517 -2218.1018 + 200 0.02 0.028733825 -2.7238372 89.419944 1838.752 -2218.1018 + 250 0.025 0.028733829 -4.2684428 84.07494 1304.3675 -2218.1018 + 300 0.03 0.028733824 -5.9636712 80.06368 1025.7815 -2218.1018 + 350 0.035 0.02873381 -7.7386326 79.366702 844.49729 -2218.1018 + 400 0.04 0.028733802 -9.5148059 83.052751 715.20758 -2218.1018 + 450 0.045 0.028733806 -11.234935 91.282747 621.75552 -2218.1018 + 500 0.05 0.02873381 -12.875184 103.49836 550.04479 -2218.1018 + 550 0.055 0.028733808 -14.413473 118.16526 495.70417 -2218.1018 + 600 0.06 0.028733803 -15.812466 132.83837 461.35805 -2218.1018 + 650 0.065 0.028733808 -17.061311 145.41049 444.38951 -2218.1018 + 700 0.07 0.028733818 -18.181903 154.83414 438.85866 -2218.1018 + 750 0.075 0.028733823 -19.176259 160.58645 436.90462 -2218.1018 + 800 0.08 0.028733825 -20.035157 163.02829 429.73193 -2218.1018 + 850 0.085 0.028733825 -20.806548 164.4197 419.73763 -2218.1018 + 900 0.09 0.028733829 -21.571419 167.8571 411.59699 -2218.1018 + 950 0.095 0.028733825 -22.365879 175.00875 402.66175 -2218.1018 + 1000 0.1 0.028733821 -23.133464 184.68305 391.05824 -2218.1018 + 1050 0.105 0.028733833 -23.770507 193.83795 379.23354 -2218.1018 + 1100 0.11 0.02873385 -24.249882 200.5039 372.08521 -2218.1018 + 1150 0.115 0.028733864 -24.630489 204.46984 367.92135 -2218.1018 + 1200 0.12 0.028733877 -24.956281 205.96624 363.72367 -2218.1018 + 1250 0.125 0.028733884 -25.227332 205.18503 361.09236 -2218.1018 + 1300 0.13 0.028733877 -25.43568 202.76969 359.10924 -2218.1018 + 1350 0.135 0.028733868 -25.588748 199.85462 358.69556 -2218.1018 + 1400 0.14 0.028733866 -25.723582 197.99165 360.27856 -2218.1018 + 1450 0.145 0.028733851 -25.866283 198.30283 360.46623 -2218.1018 + 1500 0.15 0.028733812 -26.014569 200.95517 354.66722 -2218.1018 + 1550 0.155 0.02873379 -26.192673 205.95485 348.37935 -2218.1018 + 1600 0.16 0.028733795 -26.444059 212.87557 345.53576 -2218.1018 + 1650 0.165 0.028733838 -26.75551 219.86449 338.9224 -2218.1018 + 1700 0.17 0.028733868 -27.068513 224.47868 327.81241 -2218.1018 + 1750 0.175 0.028733862 -27.344118 225.62318 319.85486 -2218.1018 + 1800 0.18 0.028733849 -27.57563 224.07463 320.07064 -2218.1018 + 1850 0.185 0.028733852 -27.774274 221.70618 323.12599 -2218.1018 + 1900 0.19 0.028733864 -27.967999 220.53947 322.9504 -2218.1018 + 1950 0.195 0.028733863 -28.173041 221.61407 318.63401 -2218.1018 + 2000 0.2 0.028733853 -28.362177 224.22281 310.55185 -2218.1018 +Loop time of 3.95094 on 4 procs for 2000 steps with 500 atoms + +Performance: 4.374 ns/day, 5.487 hours/ns, 506.208 timesteps/s +98.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0289 | 1.0467 | 1.0811 | 2.0 | 26.49 +Neigh | 0.0079527 | 0.0081946 | 0.0084369 | 0.2 | 0.21 +Comm | 0.094456 | 0.13311 | 0.15138 | 6.2 | 3.37 +Output | 0.69702 | 0.71998 | 0.74483 | 2.1 | 18.22 +Modify | 2.0107 | 2.0383 | 2.0598 | 1.3 | 51.59 +Other | | 0.004668 | | | 0.12 + +Nlocal: 125 ave 132 max 120 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Nghost: 1099 ave 1104 max 1092 min +Histogram: 1 0 0 0 1 0 0 0 0 2 +Neighs: 4876.5 ave 5100 max 4721 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +FullNghs: 9753 ave 10296 max 9362 min +Histogram: 2 0 0 0 0 1 0 0 0 1 + +Total # of neighbors = 39012 +Ave neighs/atom = 78.024 +Neighbor list builds = 21 +Dangerous builds = 0 + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:04 diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 88a2dc7f0a..80de036661 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -6,12 +6,12 @@ atom_style spin # necessary for the serial algorithm (sametag) atom_modify map array -read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data +read_data Norm_randXY_8x8x32.data mass 1 58.93 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 1.0 bin diff --git a/examples/SPIN/read_restart/in.spin.restart b/examples/SPIN/read_restart/in.spin.restart index f44616ca42..a1198ccf93 100644 --- a/examples/SPIN/read_restart/in.spin.restart +++ b/examples/SPIN/read_restart/in.spin.restart @@ -15,7 +15,7 @@ read_restart restart_hcp_cobalt.equil mass 1 58.93 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 neighbor 1.0 bin diff --git a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1 b/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1 new file mode 100644 index 0000000000..405be50bd9 --- /dev/null +++ b/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.1 @@ -0,0 +1,112 @@ +LAMMPS (11 May 2018) +units metal +dimension 3 +boundary p p p + +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array +read_data Norm_randXY_8x8x32.data + orthogonal box = (0 0 0) to (28.32 28.32 113.28) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 8192 atoms + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# define outputs and computes + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 10 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.49954 + ghost atom cutoff = 7.49954 + binsize = 3.74977, bins = 8 8 31 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 18.68 | 18.68 | 18.68 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 0 0 0.980832325249102 -2984.9466433509 51.7121203365409 0 -38881.8459242429 + 10 0.001 0.980832325038224 -2984.94800197308 52.2550760237226 0.00128259392155095 -38881.8459243688 + 20 0.002 0.980832322622779 -2984.95196908579 53.4253029071033 0.0050206854169363 -38881.8459246487 + 30 0.003 0.980832317889283 -2984.95826684048 55.1488791221993 0.0109316238061975 -38881.8459250502 + 40 0.004 0.980832310888481 -2984.96649810512 57.3217709603901 0.0186091353316915 -38881.8459255204 + 50 0.005 0.980832301939686 -2984.97619813381 59.8271487572311 0.0275752699737783 -38881.8459260027 + 60 0.006 0.980832291654664 -2984.98688847988 62.5518654049861 0.0373348857300743 -38881.8459264498 + 70 0.007 0.980832280861627 -2984.99812400566 65.3978892661935 0.0474235455824994 -38881.845926824 + 80 0.008 0.980832270462785 -2985.00952679611 68.286219599829 0.0574425858114516 -38881.8459271072 + 90 0.009 0.980832261284587 -2985.02080458573 71.1539714621652 0.0670788260497413 -38881.8459272915 + 100 0.01 0.980832253960703 -2985.03175506188 73.9486358176052 0.0761100787140068 -38881.8459273845 +Loop time of 12.4286 on 1 procs for 100 steps with 8192 atoms + +Performance: 0.070 ns/day, 345.239 hours/ns, 8.046 timesteps/s +99.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.0123 | 4.0123 | 4.0123 | 0.0 | 32.28 +Neigh | 3.005 | 3.005 | 3.005 | 0.0 | 24.18 +Comm | 0.041798 | 0.041798 | 0.041798 | 0.0 | 0.34 +Output | 1.8465 | 1.8465 | 1.8465 | 0.0 | 14.86 +Modify | 3.5157 | 3.5157 | 3.5157 | 0.0 | 28.29 +Other | | 0.007261 | | | 0.06 + +Nlocal: 8192 ave 8192 max 8192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 14621 ave 14621 max 14621 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 573440 ave 573440 max 573440 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.14688e+06 ave 1.14688e+06 max 1.14688e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1146880 +Ave neighs/atom = 140 +Neighbor list builds = 100 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:12 diff --git a/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4 b/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4 new file mode 100644 index 0000000000..56fed35307 --- /dev/null +++ b/examples/SPIN/read_restart/log.11May18.spin.read_data.g++.4 @@ -0,0 +1,112 @@ +LAMMPS (11 May 2018) +units metal +dimension 3 +boundary p p p + +atom_style spin + +# necessary for the serial algorithm (sametag) +atom_modify map array +read_data Norm_randXY_8x8x32.data + orthogonal box = (0 0 0) to (28.32 28.32 113.28) + 1 by 1 by 4 MPI processor grid + reading atoms ... + 8192 atoms + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# define outputs and computes + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 10 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 10 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.49954 + ghost atom cutoff = 7.49954 + binsize = 3.74977, bins = 8 8 31 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 7.883 | 7.994 | 8.25 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 0 0 0.980832325249103 -2984.9466433509 51.7121203365411 0 -38881.8459242507 + 10 0.001 0.980832325329477 -2984.94800197307 52.2550778515409 0.00128259391683994 -38881.8459243698 + 20 0.002 0.980832324654401 -2984.95196908569 53.4253110612179 0.00502068532291255 -38881.8459246487 + 30 0.003 0.98083232312993 -2984.95826683995 55.148898005011 0.0109316232931419 -38881.84592505 + 40 0.004 0.980832320808156 -2984.9664981035 57.3218040934977 0.0186091337978305 -38881.8459255198 + 50 0.005 0.980832317596783 -2984.97619813016 59.827198436387 0.0275752665472358 -38881.8459260035 + 60 0.006 0.980832313514709 -2984.98688847322 62.5519331668858 0.037334879488755 -38881.84592645 + 70 0.007 0.980832309220414 -2984.99812399537 65.3979760533737 0.0474235360022736 -38881.8459268243 + 80 0.008 0.980832304490479 -2985.00952678209 68.2863250613635 0.0574425728014485 -38881.8459271068 + 90 0.009 0.980832299379824 -2985.02080456789 71.1540940309591 0.0670788096168283 -38881.8459272917 + 100 0.01 0.980832294622694 -2985.03175503971 73.9487734241296 0.0761100584457276 -38881.8459273851 +Loop time of 3.6612 on 4 procs for 100 steps with 8192 atoms + +Performance: 0.236 ns/day, 101.700 hours/ns, 27.313 timesteps/s +98.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0622 | 1.076 | 1.0936 | 1.1 | 29.39 +Neigh | 0.77462 | 0.79542 | 0.81798 | 1.9 | 21.73 +Comm | 0.024701 | 0.066122 | 0.10261 | 11.1 | 1.81 +Output | 0.50304 | 0.51253 | 0.52111 | 0.9 | 14.00 +Modify | 1.2006 | 1.2082 | 1.2205 | 0.7 | 33.00 +Other | | 0.002962 | | | 0.08 + +Nlocal: 2048 ave 2095 max 1981 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Nghost: 5765 ave 5832 max 5718 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 143360 ave 146361 max 139058 min +Histogram: 1 0 0 0 0 0 1 1 0 1 +FullNghs: 286720 ave 293300 max 277340 min +Histogram: 1 0 0 0 0 0 2 0 0 1 + +Total # of neighbors = 1146880 +Ave neighs/atom = 140 +Neighbor list builds = 100 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.1 b/examples/SPIN/read_restart/log.11May18.spin.restart.g++.1 new file mode 100644 index 0000000000..16eb7c3f5e --- /dev/null +++ b/examples/SPIN/read_restart/log.11May18.spin.restart.g++.1 @@ -0,0 +1,117 @@ +LAMMPS (11 May 2018) +# start a spin-lattice simulation from a data file +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +read_restart restart_hcp_cobalt.equil + restoring atom style spin from restart + orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 1 by 1 MPI processor grid + restoring pair style spin/exchange from restart + 500 atoms + +# setting mass, mag. moments, and interactions + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# define outputs + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 10 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.49954 + ghost atom cutoff = 7.49954 + binsize = 3.74977, bins = 4 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.315 | 6.315 | 6.315 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 1000 0 0.106120063678768 -11.8110267448938 5244.87332482316 0 -2206.81097898043 + 1010 0.001 0.106120047478105 -11.8198467887534 5263.87502105137 0.136650312456579 -2206.81097929055 + 1020 0.002 0.106120026430373 -11.8460960518731 5267.29822866382 0.542282409605327 -2206.81098022997 + 1030 0.003 0.106120005015917 -11.8891434078861 5252.95323564256 1.204018338139 -2206.81098172551 + 1040 0.004 0.106119988532653 -11.9479778701641 5220.88508622311 2.10120884995911 -2206.81098371047 + 1050 0.005 0.10611998133687 -12.021242685853 5172.58549378915 3.20622445795757 -2206.81098610701 + 1060 0.006 0.10611998489458 -12.107271344148 5110.57395203849 4.48535975411235 -2206.81098879725 + 1070 0.007 0.106119996964771 -12.204156761765 5038.48903231346 5.9003121044977 -2206.81099161183 + 1080 0.008 0.106120013042521 -12.3098695046152 4961.0327167967 7.4104497466856 -2206.81099434653 + 1090 0.009 0.106120029236234 -12.4224157835754 4883.3210922213 8.97568980540163 -2206.81099680117 + 1100 0.01 0.106120044071404 -12.5400036896932 4809.88136080052 10.559459821976 -2206.81099883104 +Loop time of 0.833234 on 1 procs for 100 steps with 500 atoms + +Performance: 1.037 ns/day, 23.145 hours/ns, 120.014 timesteps/s +99.7% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.26558 | 0.26558 | 0.26558 | 0.0 | 31.87 +Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 25.62 +Comm | 0.0057988 | 0.0057988 | 0.0057988 | 0.0 | 0.70 +Output | 0.12463 | 0.12463 | 0.12463 | 0.0 | 14.96 +Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 26.73 +Other | | 0.0009537 | | | 0.11 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2534 ave 2534 max 2534 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 36500 ave 36500 max 36500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 73000 ave 73000 max 73000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 73000 +Ave neighs/atom = 146 +Neighbor list builds = 100 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4 b/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4 new file mode 100644 index 0000000000..f93605a10a --- /dev/null +++ b/examples/SPIN/read_restart/log.11May18.spin.restart.g++.4 @@ -0,0 +1,118 @@ +LAMMPS (11 May 2018) +# start a spin-lattice simulation from a data file +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +read_restart restart_hcp_cobalt.equil +WARNING: Restart file used different # of processors (../read_restart.cpp:723) + restoring atom style spin from restart + orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 2 by 2 MPI processor grid + restoring pair style spin/exchange from restart + 500 atoms + +# setting mass, mag. moments, and interactions + +mass 1 58.93 + +pair_style hybrid/overlay eam/alloy spin/exchange 4.0 +pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# define outputs + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo 10 +thermo_style custom step time v_magnorm v_emag v_tmag temp etotal +thermo_modify format float %20.15g + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 7.49954 + ghost atom cutoff = 7.49954 + binsize = 3.74977, bins = 4 6 6 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair eam/alloy, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.203 | 6.203 | 6.203 Mbytes +Step Time v_magnorm v_emag v_tmag Temp TotEng + 1000 0 0.106120063678768 -11.8110267448939 5244.87332482316 0 -2206.81097898003 + 1010 0.001 0.106120030254187 -11.8198467883806 5263.87550015043 0.136650306637598 -2206.81097929055 + 1020 0.002 0.106119996655714 -11.8460960476455 5267.299198699 0.542282344092749 -2206.81098022997 + 1030 0.003 0.106119967407682 -11.8891433919665 5252.95473019843 1.20401809237154 -2206.81098172552 + 1040 0.004 0.106119960016585 -11.9479778326021 5220.88686874944 2.10120827278397 -2206.81098371049 + 1050 0.005 0.106119961252471 -12.0212426191481 5172.58712301374 3.20622343988728 -2206.81098610703 + 1060 0.006 0.106119967598995 -12.1072712483404 5110.57504803718 4.48535830705751 -2206.81098879724 + 1070 0.007 0.106119967669058 -12.2041566468564 5038.48927079832 5.90031039867811 -2206.81099161179 + 1080 0.008 0.106119969263395 -12.3098693905406 4961.03212459716 7.41044810751949 -2206.8109943465 + 1090 0.009 0.106119960964075 -12.4224156966204 4883.31968289062 8.97568865379831 -2206.81099680112 + 1100 0.01 0.106119945605273 -12.5400036591612 4809.87930844463 10.5594596175303 -2206.81099883101 +Loop time of 0.304678 on 4 procs for 100 steps with 500 atoms + +Performance: 2.836 ns/day, 8.463 hours/ns, 328.215 timesteps/s +98.0% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.071445 | 0.073018 | 0.074151 | 0.4 | 23.97 +Neigh | 0.054448 | 0.055709 | 0.057528 | 0.5 | 18.28 +Comm | 0.0061178 | 0.0074609 | 0.0090766 | 1.2 | 2.45 +Output | 0.037489 | 0.038586 | 0.039952 | 0.5 | 12.66 +Modify | 0.12826 | 0.12954 | 0.13065 | 0.3 | 42.52 +Other | | 0.0003686 | | | 0.12 + +Nlocal: 125 ave 129 max 120 min +Histogram: 1 0 0 0 1 0 0 1 0 1 +Nghost: 1387 ave 1392 max 1383 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Neighs: 9125 ave 9428 max 8740 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +FullNghs: 18250 ave 18834 max 17520 min +Histogram: 1 0 0 0 1 0 0 1 0 1 + +Total # of neighbors = 73000 +Ave neighs/atom = 146 +Neighbor list builds = 100 +Dangerous builds not checked + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1 b/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1 new file mode 100644 index 0000000000..c3be90cb50 --- /dev/null +++ b/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.1 @@ -0,0 +1,119 @@ +LAMMPS (11 May 2018) +# fcc cobalt in a 3d periodic box + +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 500 atoms + Time spent = 0.00027585 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 + 500 settings made for spin/random + +pair_style spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 100.0 0.01 21 + +fix 3 all nve/spin lattice no +timestep 0.0001 + +# compute and output options + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 100 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.1 + ghost atom cutoff = 4.1 + binsize = 2.05, bins = 7 11 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes +Step Time v_magnorm v_emag Temp TotEng + 0 0 0.076558814 1.7982359 0 1.7982359 + 100 0.01 0.079107243 0.56368447 0 0.56368447 + 200 0.02 0.08225862 -0.42421042 0 -0.42421042 + 300 0.03 0.08397714 -1.4964948 0 -1.4964948 + 400 0.04 0.084704989 -2.6740652 0 -2.6740652 + 500 0.05 0.087486342 -4.2043382 0 -4.2043382 + 600 0.06 0.09187261 -5.6687169 0 -5.6687169 + 700 0.07 0.096925249 -6.937499 0 -6.937499 + 800 0.08 0.098988236 -8.2456715 0 -8.2456715 + 900 0.09 0.10434092 -10.111953 0 -10.111953 + 1000 0.1 0.10612006 -11.811027 0 -11.811027 +Loop time of 2.60215 on 1 procs for 1000 steps with 500 atoms + +Performance: 3.320 ns/day, 7.228 hours/ns, 384.297 timesteps/s +99.0% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.35178 | 0.35178 | 0.35178 | 0.0 | 13.52 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.014421 | 0.014421 | 0.014421 | 0.0 | 0.55 +Output | 1.2046 | 1.2046 | 1.2046 | 0.0 | 46.29 +Modify | 1.0274 | 1.0274 | 1.0274 | 0.0 | 39.48 +Other | | 0.004006 | | | 0.15 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1221 ave 1221 max 1221 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 10000 ave 10000 max 10000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10000 +Ave neighs/atom = 20 +Neighbor list builds = 0 +Dangerous builds = 0 +write_restart restart_hcp_cobalt.equil + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:02 diff --git a/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4 b/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4 new file mode 100644 index 0000000000..e54299b9dd --- /dev/null +++ b/examples/SPIN/read_restart/log.11May18.spin.write_restart.g++.4 @@ -0,0 +1,119 @@ +LAMMPS (11 May 2018) +# fcc cobalt in a 3d periodic box + +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice hcp 2.5071 +Lattice spacing in x,y,z = 2.5071 4.34242 4.09408 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +Created orthogonal box = (0 0 0) to (12.5355 21.7121 20.4704) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 500 atoms + Time spent = 0.000257969 secs + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 + 500 settings made for spin/random + +pair_style spin/exchange 4.0 +pair_coeff * * exchange 4.0 0.3593 1.135028015e-05 1.064568567 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 100.0 0.01 21 + +fix 3 all nve/spin lattice no +timestep 0.0001 + +# compute and output options + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 100 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] + +run 1000 +Neighbor list info ... + update every 10 steps, delay 20 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.1 + ghost atom cutoff = 4.1 + binsize = 2.05, bins = 7 11 10 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair spin/exchange, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.367 | 6.367 | 6.367 Mbytes +Step Time v_magnorm v_emag Temp TotEng + 0 0 0.076558814 1.7982359 0 1.7982359 + 100 0.01 0.081414414 0.70545723 0 0.70545723 + 200 0.02 0.084519539 -0.33171078 0 -0.33171078 + 300 0.03 0.089334139 -1.3988283 0 -1.3988283 + 400 0.04 0.092873722 -2.8519371 0 -2.8519371 + 500 0.05 0.0970839 -4.1531164 0 -4.1531164 + 600 0.06 0.099626132 -5.7993765 0 -5.7993765 + 700 0.07 0.10467169 -7.3011333 0 -7.3011333 + 800 0.08 0.10893493 -8.6918141 0 -8.6918141 + 900 0.09 0.11389657 -10.236174 0 -10.236174 + 1000 0.1 0.1180057 -11.896933 0 -11.896933 +Loop time of 1.05012 on 4 procs for 1000 steps with 500 atoms + +Performance: 8.228 ns/day, 2.917 hours/ns, 952.272 timesteps/s +98.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.08972 | 0.090456 | 0.091872 | 0.3 | 8.61 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.016958 | 0.018047 | 0.019791 | 0.8 | 1.72 +Output | 0.36286 | 0.37483 | 0.38975 | 1.6 | 35.69 +Modify | 0.55131 | 0.56541 | 0.57702 | 1.3 | 53.84 +Other | | 0.001374 | | | 0.13 + +Nlocal: 125 ave 125 max 125 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 597.5 ave 600 max 595 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 2500 ave 2500 max 2500 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 10000 +Ave neighs/atom = 20 +Neighbor list builds = 0 +Dangerous builds = 0 +write_restart restart_hcp_cobalt.equil + + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 From 3eed23d3f7c961db06b28559dfa80267d5b20c6d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Jun 2018 14:07:09 -0400 Subject: [PATCH 138/158] whitespace cleanup --- src/SPIN/pair_spin_magelec.cpp | 28 ++++++++++++++-------------- src/SPIN/pair_spin_neel.cpp | 32 ++++++++++++++++---------------- 2 files changed, 30 insertions(+), 30 deletions(-) diff --git a/src/SPIN/pair_spin_magelec.cpp b/src/SPIN/pair_spin_magelec.cpp index b8ef9db609..e9e7c1fb3f 100644 --- a/src/SPIN/pair_spin_magelec.cpp +++ b/src/SPIN/pair_spin_magelec.cpp @@ -225,7 +225,7 @@ void PairSpinMagelec::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; double **fm = atom->fm; - double **sp = atom->sp; + double **sp = atom->sp; int *type = atom->type; int nlocal = atom->nlocal; int newton_pair = force->newton_pair; @@ -281,32 +281,32 @@ void PairSpinMagelec::compute(int eflag, int vflag) // compute me interaction if (rsq <= local_cut2) { - compute_magelec(i,j,rsq,eij,fmi,spj); - if (lattice_flag) { - compute_magelec_mech(i,j,fi,spi,spj); - } + compute_magelec(i,j,rsq,eij,fmi,spj); + if (lattice_flag) { + compute_magelec_mech(i,j,fi,spi,spj); + } } - f[i][0] += fi[0]; - f[i][1] += fi[1]; + f[i][0] += fi[0]; + f[i][1] += fi[1]; f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; + evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } } diff --git a/src/SPIN/pair_spin_neel.cpp b/src/SPIN/pair_spin_neel.cpp index 0160d8a69b..d74db638bd 100644 --- a/src/SPIN/pair_spin_neel.cpp +++ b/src/SPIN/pair_spin_neel.cpp @@ -94,8 +94,8 @@ void PairSpinNeel::settings(int narg, char **arg) int i,j; for (i = 1; i <= atom->ntypes; i++) { for (j = i+1; j <= atom->ntypes; j++) { - if (setflag[i][j]) { - cut_spin_neel[i][j] = cut_spin_neel_global; + if (setflag[i][j]) { + cut_spin_neel[i][j] = cut_spin_neel_global; } } } @@ -230,7 +230,7 @@ void PairSpinNeel::compute(int eflag, int vflag) double **x = atom->x; double **f = atom->f; double **fm = atom->fm; - double **sp = atom->sp; + double **sp = atom->sp; int *type = atom->type; int nlocal = atom->nlocal; int newton_pair = force->newton_pair; @@ -289,32 +289,32 @@ void PairSpinNeel::compute(int eflag, int vflag) // compute neel interaction if (rsq <= local_cut2) { - compute_neel(i,j,rsq,eij,fmi,spi,spj); - if (lattice_flag) { - compute_neel_mech(i,j,rsq,eij,fi,spi,spj); - } + compute_neel(i,j,rsq,eij,fmi,spi,spj); + if (lattice_flag) { + compute_neel_mech(i,j,rsq,eij,fi,spi,spj); + } } - f[i][0] += fi[0]; - f[i][1] += fi[1]; + f[i][0] += fi[0]; + f[i][1] += fi[1]; f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; + fm[i][0] += fmi[0]; + fm[i][1] += fmi[1]; fm[i][2] += fmi[2]; if (newton_pair || j < nlocal) { - f[j][0] -= fi[0]; - f[j][1] -= fi[1]; + f[j][0] -= fi[0]; + f[j][1] -= fi[1]; f[j][2] -= fi[2]; } if (eflag) { - evdwl -= (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); - evdwl *= hbar; + evdwl = (spi[0]*fmi[0] + spi[1]*fmi[1] + spi[2]*fmi[2]); + evdwl *= hbar; } else evdwl = 0.0; if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); + evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); } } From 58559d9e62ff2285aee793bd2fe12a73fc2573fd Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Jun 2018 14:08:54 -0400 Subject: [PATCH 139/158] update src/.gitignor for SPIN package sources --- src/.gitignore | 21 +++++++++++++++++++++ 1 file changed, 21 insertions(+) diff --git a/src/.gitignore b/src/.gitignore index 3ae05079d2..92933ce5ee 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -130,6 +130,27 @@ /pair_lj_charmmfsw_coul_long.cpp /pair_lj_charmmfsw_coul_long.h +/atom_vec_spin.cpp +/atom_vec_spin.h +/compute_spin.cpp +/compute_spin.h +/fix_langevin_spin.cpp +/fix_langevin_spin.h +/fix_nve_spin.cpp +/fix_nve_spin.h +/fix_precession_spin.cpp +/fix_precession_spin.h +/pair_spin.cpp +/pair_spin.h +/pair_spin_dmi.cpp +/pair_spin_dmi.h +/pair_spin_exchange.cpp +/pair_spin_exchange.h +/pair_spin_magelec.cpp +/pair_spin_magelec.h +/pair_spin_neel.cpp +/pair_spin_neel.h + /angle_cg_cmm.cpp /angle_cg_cmm.h /angle_charmm.cpp From 7ffab9a2285016ac95fa1f3eb7c6f468c239c952 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 27 Jun 2018 13:22:22 -0600 Subject: [PATCH 140/158] cmake: added INJECT_KNL_FLAG option --- cmake/CMakeLists.txt | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 2bbc316902..1ced9e140f 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -642,6 +642,10 @@ if(PKG_USER-INTEL) message(FATAL_ERROR "USER-INTEL is needed at least 2016 intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}") endif() endif() + option(INJECT_KNL_FLAG "Inject flags for KNL build" OFF) + if(INJECT_KNL_FLAG) + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xMIC-AVX512") + endif() option(INJECT_INTEL_FLAG "Inject OMG fast flags for USER-INTEL" ON) if(INJECT_INTEL_FLAG AND CMAKE_CXX_COMPILER_ID STREQUAL "Intel") if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4) From 868f5711a29dcf5145957671e9b4b910d1c035aa Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 27 Jun 2018 13:23:35 -0600 Subject: [PATCH 141/158] cmake: fix summary for GPU --- cmake/CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1ced9e140f..1e7b220772 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -944,7 +944,7 @@ message(STATUS "Link libraries: ${LAMMPS_LINK_LIBS}") if(BUILD_MPI) message(STATUS "Using mpi with headers in ${MPI_CXX_INCLUDE_PATH} and ${MPI_CXX_LIBRARIES}") endif() -if(ENABLED_GPU) +if(PKG_GPU) message(STATUS "GPU Api: ${GPU_API}") if(GPU_API STREQUAL "CUDA") message(STATUS "GPU Arch: ${GPU_ARCH}") From 9353569d302db637e3389dc5ce7658dde0c285f9 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 27 Jun 2018 13:25:56 -0600 Subject: [PATCH 142/158] cmake: add KOKKOS_ARCH to summary --- cmake/CMakeLists.txt | 3 +++ 1 file changed, 3 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 1e7b220772..5f665e2945 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -953,6 +953,9 @@ if(PKG_GPU) endif() message(STATUS "GPU Precision: ${GPU_PREC}") endif() +if(PKG_KOKKOS) + message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}") +endif() if(PKG_KSPACE) message(STATUS "Using ${FFT} as FFT") endif() From 38cdc1828dd88fafdf994ae7748d4183f91008b7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Jun 2018 15:29:24 -0400 Subject: [PATCH 143/158] insert spin package into make and cmake build system --- cmake/CMakeLists.txt | 2 +- src/Makefile | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7ce7ca23e1..a864f1d077 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -113,7 +113,7 @@ endif(ENABLE_TESTING) option(ENABLE_ALL "Build all default packages" OFF) set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ - REAX REPLICA RIGID SHOCK SNAP SRD) + REAX REPLICA RIGID SHOCK SNAP SPIN SRD) set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF diff --git a/src/Makefile b/src/Makefile index d17a2ccbd9..2cffe23fe7 100644 --- a/src/Makefile +++ b/src/Makefile @@ -55,7 +55,7 @@ endif PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \ granular kim kokkos kspace latte manybody mc meam misc \ molecule mpiio mscg opt peri poems \ - python qeq reax replica rigid shock snap srd voronoi + python qeq reax replica rigid shock snap spin srd voronoi PACKUSER = user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \ user-diffraction user-dpd user-drude user-eff user-fep user-h5md \ From 8f4b7161c5a3aac92202798712d42bfb813354c0 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 27 Jun 2018 14:12:34 -0600 Subject: [PATCH 144/158] README: add cmake --- README | 1 + 1 file changed, 1 insertion(+) diff --git a/README b/README index a258a335e9..3a4a865eb5 100644 --- a/README +++ b/README @@ -25,6 +25,7 @@ The LAMMPS distribution includes the following files and directories: README this file LICENSE the GNU General Public License (GPL) bench benchmark problems +cmake cmake buildsystem couple code coupling examples using LAMMPS as a library doc documentation examples simple test problems From 20fe0cd9d07421b6e14112d1ad91de53f4f45f36 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Wed, 27 Jun 2018 16:41:10 -0400 Subject: [PATCH 145/158] Define CMake presets --- cmake/CMakeLists.txt | 3 +- cmake/presets/all_off.cmake | 22 +++++++++ cmake/presets/all_on.cmake | 22 +++++++++ cmake/presets/manual_selection.cmake | 69 ++++++++++++++++++++++++++++ cmake/presets/nolib.cmake | 22 +++++++++ cmake/presets/std.cmake | 22 +++++++++ cmake/presets/std_nolib.cmake | 26 +++++++++++ cmake/presets/user.cmake | 22 +++++++++ 8 files changed, 206 insertions(+), 2 deletions(-) create mode 100644 cmake/presets/all_off.cmake create mode 100644 cmake/presets/all_on.cmake create mode 100644 cmake/presets/manual_selection.cmake create mode 100644 cmake/presets/nolib.cmake create mode 100644 cmake/presets/std.cmake create mode 100644 cmake/presets/std_nolib.cmake create mode 100644 cmake/presets/user.cmake diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 7e4fd690e9..e58d15e47b 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -115,7 +115,6 @@ if(ENABLE_TESTING) enable_testing() endif(ENABLE_TESTING) -option(ENABLE_ALL "Build all default packages" OFF) set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ REAX REPLICA RIGID SHOCK SNAP SRD) @@ -127,7 +126,7 @@ set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) foreach(PKG ${DEFAULT_PACKAGES}) - option(PKG_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) + option(PKG_${PKG} "Build ${PKG} Package" OFF) endforeach() foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) diff --git a/cmake/presets/all_off.cmake b/cmake/presets/all_off.cmake new file mode 100644 index 0000000000..f7e90ddbb4 --- /dev/null +++ b/cmake/presets/all_off.cmake @@ -0,0 +1,22 @@ +set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU + GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC + MOLECULE MPIIO MSCG OPT PERI POEMS + PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) + +set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD + USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO + USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB + USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY + USER-UEF USER-VTK) + +set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI + USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE + USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK) + +set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES}) + +foreach(PKG ${ALL_PACKAGES}) + set(PKG_${PKG} OFF CACHE BOOL "" FORCE) +endforeach() diff --git a/cmake/presets/all_on.cmake b/cmake/presets/all_on.cmake new file mode 100644 index 0000000000..2c6f67904e --- /dev/null +++ b/cmake/presets/all_on.cmake @@ -0,0 +1,22 @@ +set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU + GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC + MOLECULE MPIIO MSCG OPT PERI POEMS + PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) + +set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD + USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO + USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB + USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY + USER-UEF USER-VTK) + +set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI + USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE + USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK) + +set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES}) + +foreach(PKG ${ALL_PACKAGES}) + set(PKG_${PKG} ON CACHE BOOL "" FORCE) +endforeach() diff --git a/cmake/presets/manual_selection.cmake b/cmake/presets/manual_selection.cmake new file mode 100644 index 0000000000..6c03d983f6 --- /dev/null +++ b/cmake/presets/manual_selection.cmake @@ -0,0 +1,69 @@ +set(PKG_ASPHERE OFF CACHE BOOL "" FORCE) +set(PKG_BODY OFF CACHE BOOL "" FORCE) +set(PKG_CLASS2 OFF CACHE BOOL "" FORCE) +set(PKG_COLLOID OFF CACHE BOOL "" FORCE) +set(PKG_COMPRESS OFF CACHE BOOL "" FORCE) +set(PKG_CORESHELL OFF CACHE BOOL "" FORCE) +set(PKG_DIPOLE OFF CACHE BOOL "" FORCE) +set(PKG_GPU OFF CACHE BOOL "" FORCE) +set(PKG_GRANULAR OFF CACHE BOOL "" FORCE) +set(PKG_KIM OFF CACHE BOOL "" FORCE) +set(PKG_KOKKOS OFF CACHE BOOL "" FORCE) +set(PKG_KSPACE OFF CACHE BOOL "" FORCE) +set(PKG_LATTE OFF CACHE BOOL "" FORCE) +set(PKG_LIB OFF CACHE BOOL "" FORCE) +set(PKG_MANYBODY OFF CACHE BOOL "" FORCE) +set(PKG_MC OFF CACHE BOOL "" FORCE) +set(PKG_MEAM OFF CACHE BOOL "" FORCE) +set(PKG_MISC OFF CACHE BOOL "" FORCE) +set(PKG_MOLECULE OFF CACHE BOOL "" FORCE) +set(PKG_MPIIO OFF CACHE BOOL "" FORCE) +set(PKG_MSCG OFF CACHE BOOL "" FORCE) +set(PKG_OPT OFF CACHE BOOL "" FORCE) +set(PKG_PERI OFF CACHE BOOL "" FORCE) +set(PKG_POEMS OFF CACHE BOOL "" FORCE) +set(PKG_PYTHOFF OFF CACHE BOOL "" FORCE) +set(PKG_QEQ OFF CACHE BOOL "" FORCE) +set(PKG_REAX OFF CACHE BOOL "" FORCE) +set(PKG_REPLICA OFF CACHE BOOL "" FORCE) +set(PKG_RIGID OFF CACHE BOOL "" FORCE) +set(PKG_SHOCK OFF CACHE BOOL "" FORCE) +set(PKG_SNAP OFF CACHE BOOL "" FORCE) +set(PKG_SRD OFF CACHE BOOL "" FORCE) +set(PKG_VOROFFOI OFF CACHE BOOL "" FORCE) + +set(PKG_USER OFF CACHE BOOL "" FORCE) +set(PKG_USER-ATC OFF CACHE BOOL "" FORCE) +set(PKG_USER-AWPMD OFF CACHE BOOL "" FORCE) +set(PKG_USER-BOCS OFF CACHE BOOL "" FORCE) +set(PKG_USER-CGDNA OFF CACHE BOOL "" FORCE) +set(PKG_USER-CGSDK OFF CACHE BOOL "" FORCE) +set(PKG_USER-COLVARS OFF CACHE BOOL "" FORCE) +set(PKG_USER-DIFFRACTIOFF OFF CACHE BOOL "" FORCE) +set(PKG_USER-DPD OFF CACHE BOOL "" FORCE) +set(PKG_USER-DRUDE OFF CACHE BOOL "" FORCE) +set(PKG_USER-EFF OFF CACHE BOOL "" FORCE) +set(PKG_USER-FEP OFF CACHE BOOL "" FORCE) +set(PKG_USER-H5MD OFF CACHE BOOL "" FORCE) +set(PKG_USER-INTEL OFF CACHE BOOL "" FORCE) +set(PKG_USER-LB OFF CACHE BOOL "" FORCE) +set(PKG_USER-MANIFOLD OFF CACHE BOOL "" FORCE) +set(PKG_USER-MEAMC OFF CACHE BOOL "" FORCE) +set(PKG_USER-MESO OFF CACHE BOOL "" FORCE) +set(PKG_USER-MGPT OFF CACHE BOOL "" FORCE) +set(PKG_USER-MISC OFF CACHE BOOL "" FORCE) +set(PKG_USER-MOFFF OFF CACHE BOOL "" FORCE) +set(PKG_USER-MOLFILE OFF CACHE BOOL "" FORCE) +set(PKG_USER-NETCDF OFF CACHE BOOL "" FORCE) +set(PKG_USER-OMP OFF CACHE BOOL "" FORCE) +set(PKG_USER-PHOFFOFF OFF CACHE BOOL "" FORCE) +set(PKG_USER-QMMM OFF CACHE BOOL "" FORCE) +set(PKG_USER-QTB OFF CACHE BOOL "" FORCE) +set(PKG_USER-QUIP OFF CACHE BOOL "" FORCE) +set(PKG_USER-REAXC OFF CACHE BOOL "" FORCE) +set(PKG_USER-SMD OFF CACHE BOOL "" FORCE) +set(PKG_USER-SMTBQ OFF CACHE BOOL "" FORCE) +set(PKG_USER-SPH OFF CACHE BOOL "" FORCE) +set(PKG_USER-TALLY OFF CACHE BOOL "" FORCE) +set(PKG_USER-UEF OFF CACHE BOOL "" FORCE) +set(PKG_USER-VTK OFF CACHE BOOL "" FORCE) diff --git a/cmake/presets/nolib.cmake b/cmake/presets/nolib.cmake new file mode 100644 index 0000000000..cd603aa804 --- /dev/null +++ b/cmake/presets/nolib.cmake @@ -0,0 +1,22 @@ +set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU + GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC + MOLECULE MPIIO MSCG OPT PERI POEMS + PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) + +set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD + USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO + USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB + USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY + USER-UEF USER-VTK) + +set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI + USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE + USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK) + +set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES}) + +foreach(PKG ${PACKAGES_WITH_LIB}) + set(PKG_${PKG} OFF CACHE BOOL "" FORCE) +endforeach() diff --git a/cmake/presets/std.cmake b/cmake/presets/std.cmake new file mode 100644 index 0000000000..36da897957 --- /dev/null +++ b/cmake/presets/std.cmake @@ -0,0 +1,22 @@ +set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU + GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC + MOLECULE MPIIO MSCG OPT PERI POEMS + PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) + +set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD + USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO + USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB + USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY + USER-UEF USER-VTK) + +set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI + USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE + USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK) + +set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES}) + +foreach(PKG ${STANDARD_PACKAGES}) + set(PKG_${PKG} ON CACHE BOOL "" FORCE) +endforeach() diff --git a/cmake/presets/std_nolib.cmake b/cmake/presets/std_nolib.cmake new file mode 100644 index 0000000000..9bffefcbe0 --- /dev/null +++ b/cmake/presets/std_nolib.cmake @@ -0,0 +1,26 @@ +set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU + GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC + MOLECULE MPIIO MSCG OPT PERI POEMS + PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) + +set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD + USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO + USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB + USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY + USER-UEF USER-VTK) + +set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI + USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE + USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK) + +set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES}) + +foreach(PKG ${STANDARD_PACKAGES}) + set(PKG_${PKG} ON CACHE BOOL "" FORCE) +endforeach() + +foreach(PKG ${PACKAGES_WITH_LIB}) + set(PKG_${PKG} OFF CACHE BOOL "" FORCE) +endforeach() diff --git a/cmake/presets/user.cmake b/cmake/presets/user.cmake new file mode 100644 index 0000000000..cb81b67558 --- /dev/null +++ b/cmake/presets/user.cmake @@ -0,0 +1,22 @@ +set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU + GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MEAM MISC + MOLECULE MPIIO MSCG OPT PERI POEMS + PYTHON QEQ REAX REPLICA RIGID SHOCK SNAP SRD VORONOI) + +set(USER_PACKAGES USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD + USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO + USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-NETCDF USER-OMP USER-PHONON USER-QMMM USER-QTB + USER-QUIP USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY + USER-UEF USER-VTK) + +set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MEAM MPIIO MSCG POEMS PYTHON REAX VORONOI + USER-ATC USER-AWPMD USER-COLVARS USER-H5MD USER-LB USER-MOLFILE + USER-NETCDF USER-QMMM USER-QUIP USER-SMD USER-VTK) + +set(ALL_PACKAGES ${STANDARD_PACKAGES} ${USER_PACKAGES}) + +foreach(PKG ${USER_PACKAGES}) + set(PKG_${PKG} ON CACHE BOOL "" FORCE) +endforeach() From 08552fefe937ad08f2fc77b49ad3c0b74ddb74cc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Jun 2018 16:52:28 -0400 Subject: [PATCH 146/158] add md5 checksum support to Install.py for LATTE --- lib/latte/Install.py | 29 ++++++++++++++++++++++++++--- 1 file changed, 26 insertions(+), 3 deletions(-) diff --git a/lib/latte/Install.py b/lib/latte/Install.py index b9500a8996..e1ed9d4eaa 100644 --- a/lib/latte/Install.py +++ b/lib/latte/Install.py @@ -4,7 +4,7 @@ # used to automate the steps described in the README file in this dir from __future__ import print_function -import sys,os,re,subprocess +import sys,os,re,subprocess,hashlib # help message @@ -24,7 +24,7 @@ specify one or more options, order does not matter -b = download and build the LATTE library -p = specify folder of existing LATTE installation -m = copy Makefile.lammps.suffix to Makefile.lammps - -v = set version of LATTE library to download and set up (default = 1.1.1) + -v = set version of LATTE library to download and set up (default = 1.2.1) Example: @@ -36,6 +36,13 @@ make lib-latte args="-p $HOME/latte" # use existing LATTE installation version = '1.2.1' +# known checksums for different LATTE versions. used to validate the download. +checksums = { \ + '1.1.0' : '533635721ee222d0ed2925a18fb5b294', \ + '1.2.0' : '68bf0db879da5e068a71281020239ae7', \ + '1.2.1' : 'bed76e7e76c545c36dd848a8f1fd35eb' \ + } + # print error message or help def error(str=None): @@ -91,6 +98,17 @@ def geturl(url,fname): error("Failed to download source code with 'curl' or 'wget'") return +def checkmd5sum(md5sum,fname): + with open(fname,'rb') as fh: + m = hashlib.md5() + while True: + data = fh.read(81920) + if not data: + break + m.update(data) + fh.close() + return m.hexdigest() == md5sum + # parse args args = sys.argv[1:] @@ -144,6 +162,11 @@ if buildflag: print("Downloading LATTE ...") geturl(url,"LATTE.tar.gz") + # verify downloaded archive integrity via md5 checksum, if known. + if version in checksums: + if not checkmd5sum(checksums[version],'LATTE.tar.gz'): + error("Checksum for LATTE library does not match") + print("Unpacking LATTE ...") if os.path.exists(lattedir): cmd = 'rm -rf "%s"' % lattedir @@ -162,7 +185,7 @@ if buildflag: # create 3 links in lib/latte to LATTE dirs # do this -b or -p is set - + if buildflag or pathflag: print("Creating links to LATTE files") if os.path.isfile("includelink") or os.path.islink("includelink"): From 75aacfd17fbe09c74c7120e362a8e2e6e09483bc Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Jun 2018 16:58:58 -0400 Subject: [PATCH 147/158] add explanation comment to ABIVERSION define --- src/LATTE/fix_latte.cpp | 6 ++++++ 1 file changed, 6 insertions(+) diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp index 37205040e2..9db236399d 100644 --- a/src/LATTE/fix_latte.cpp +++ b/src/LATTE/fix_latte.cpp @@ -42,6 +42,12 @@ extern "C" { int latte_abiversion(); } +// the ABIVERSION number here must be kept consistent +// with its counterpart in the LATTE library and the +// prototype above. We want to catch mismatches with +// a meaningful error messages, as they can cause +// difficult to debug crashes or memory corruption. + #define ABIVERSION 20180622 #define INVOKED_PERATOM 8 From fc3694189ede9d3f43b27b26e210e421b46931c7 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 27 Jun 2018 17:01:49 -0400 Subject: [PATCH 148/158] update CODEOWNERS file for LATTE --- .github/CODEOWNERS | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/CODEOWNERS b/.github/CODEOWNERS index b145a3178f..75b79443c3 100644 --- a/.github/CODEOWNERS +++ b/.github/CODEOWNERS @@ -16,6 +16,7 @@ src/COMPRESS/* @akohlmey src/GPU/* @ndtrung81 src/KOKKOS/* @stanmoore1 src/KIM/* @ellio167 +src/LATTE/* @cnegre src/USER-CGDNA/* @ohenrich src/USER-CGSDK/* @akohlmey src/USER-COLVARS/* @giacomofiorin From a2b250712111f9296ea13a038cac7953b3998753 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Wed, 27 Jun 2018 19:02:10 -0600 Subject: [PATCH 149/158] cmake: remove ENABLE_ALL option --- cmake/CMakeLists.txt | 18 ++++++------------ 1 file changed, 6 insertions(+), 12 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 5f665e2945..3aba9dced7 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -131,21 +131,15 @@ if(ENABLE_TESTING) enable_testing() endif(ENABLE_TESTING) -option(ENABLE_ALL "Build all default packages" OFF) set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GRANULAR - KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ - REAX REPLICA RIGID SHOCK SNAP SRD) -set(OTHER_PACKAGES KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE - USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO - USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF + KSPACE MANYBODY MC MEAM MISC MOLECULE PERI QEQ REAX REPLICA RIGID SHOCK SNAP SRD + KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD USER-BOCS USER-CGDNA + USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF USER-PHONON USER-QTB USER-REAXC USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK USER-QUIP USER-QMMM) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) -foreach(PKG ${DEFAULT_PACKAGES}) - option(PKG_${PKG} "Build ${PKG} Package" ${ENABLE_ALL}) -endforeach() -foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) +foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) endforeach() @@ -481,7 +475,7 @@ RegisterStyles(${LAMMPS_SOURCE_DIR}) ############################################## # add sources of enabled packages ############################################ -foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES}) +foreach(PKG ${DEFAULT_PACKAGES}) set(${PKG}_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/${PKG}) # ignore PKG files which were manually installed in src folder @@ -897,7 +891,7 @@ endif() ############################################################################### # Print package summary ############################################################################### -foreach(PKG ${DEFAULT_PACKAGES} ${OTHER_PACKAGES} ${ACCEL_PACKAGES}) +foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) if(PKG_${PKG}) message(STATUS "Building package: ${PKG}") endif() From 23fb0370a9ae3c8c16e6c4476a6ac04a8b23bf9e Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 28 Jun 2018 00:39:24 -0400 Subject: [PATCH 150/158] Update CMake documentation --- cmake/README.md | 35 +++++++++++++++++++++++++---------- 1 file changed, 25 insertions(+), 10 deletions(-) diff --git a/cmake/README.md b/cmake/README.md index 8a582d82d9..462afcacb2 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -22,6 +22,7 @@ tasks, act as a reference and provide examples of typical use cases. * [Building LAMMPS using cmake](#building-lammps-using-cmake-1) * [Prerequisites](#prerequisites) * [Build directory vs. Source Directory](#build-directory-vs-source-directory) + * [Defining and using presets](#defining-and-using-presets) * [Reference](#reference) * [Common CMAKE Configuration Options](#common-cmake-configuration-options) * [LAMMPS Configuration Options](#lammps-configuration-options) @@ -150,6 +151,30 @@ build directory. ``` make ``` +# Defining and using presets + +The CMake build exposes a lot of different options. In the old build system +some of the package selections were possible by using special make target like +`make yes-std` or `make no-lib`. Achieving the same result with cmake requires +specifying all options manually. This can quickly become a very long command +line that is hard to handle. While these could be stored in a simple script +file, there is another way of defining "presets" to compile LAMMPS in a certain +way. + +A preset is a regular CMake script file that can use constructs such as +variables, lists and for-loops to manipulate configuration options. Options +must be set with the `CACHE` and `FORCE` flag to ensure they are considered. + +Such a file can then be passed to cmake via the `-C` flag to initialize the +cache. Several examples of such presets can be found in the `cmake/presets` +folder. + +```bash +# build LAMMPS with all "standard" packages which don't use libraries and enable GPU package +mkdir build +cd build +cmake -C ../cmake/presets/std_nolib.cmake ../cmake -DPKG_GPU=on +``` # Reference @@ -374,16 +399,6 @@ make - - ENABLE_ALL - Enable all default packages - -
-
off (default)
-
on
-
- - PKG_ASPHERE Computes, time-integration fixes, and pair styles for aspherical particle models including ellipsoids, 2d lines, and 3d triangles. From 7abc960d3932d1cbbb495aa315077df810fb4dd4 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 28 Jun 2018 08:18:35 -0400 Subject: [PATCH 151/158] import moltemplate 2.8.6 from andrew jewett --- tools/moltemplate/.gitignore | 180 + tools/moltemplate/README.md | 10 +- tools/moltemplate/doc/moltemplate_manual.pdf | Bin 760231 -> 764320 bytes .../{2bead_residue.jpg => 2bead_monomer.jpg} | Bin .../{2bead_peptide.jpg => 2bead_polymer.jpg} | Bin ...LR.jpg => 2bead_polymers_nopbc_t=0_LR.jpg} | Bin ...s_LR.jpg => 2bead_polymers_t=100ps_LR.jpg} | Bin ...l_complex+mol_complex0_transparent_LR.jpg} | Bin .../{dimer_LR.jpg => mol_complex_LR.jpg} | Bin .../moltemplate_manual.tex | 654 +- .../moltemplate/doc/utils/docs_genpoly_lt.txt | 30 +- .../benzene/moltemplate_files/benzene.lt | 24 +- .../ethylene+benzene/README_visualize.txt | 4 +- .../ethylene+benzene_50bar_t=100000_LR.jpg | Bin 0 -> 36911 bytes .../ethylene+benzene_box80x80x80_LR.jpg | Bin 130048 -> 0 bytes .../images/ethylene+benzene_t=0_LR.jpg | Bin 0 -> 52598 bytes .../moltemplate_files/benzene.lt | 25 +- .../moltemplate_files/system.lt | 25 +- .../ethylene+benzene/run.in.nvt | 2 +- .../all_atom/force_field_COMPASS/WARNING.txt | 38 + .../alkane_chain_single/README.txt | 37 + .../README_remove_irrelevant_info.sh | 8 + .../alkane_chain_single/README_run.sh | 34 + .../alkane_chain_single/README_setup.sh | 34 + .../alkane_chain_single/README_visualize.txt | 87 + .../alkane_chain_single/images/ch2_ry90.jpg | Bin 0 -> 4680 bytes .../alkane_chain_single/images/ch3_ry60.jpg | Bin 0 -> 6951 bytes .../alkane_chain_single/images/t=0.jpg | Bin 0 -> 51583 bytes .../alkane_chain_single/images/t=1ns.jpg | Bin 0 -> 60111 bytes .../moltemplate_files/alkane50.lt | 137 + .../moltemplate_files/ch2group.lt | 76 + .../moltemplate_files/ch3group.lt | 78 + .../moltemplate_files/system.lt | 30 + .../alkane_chain_single/run.in.min | 37 + .../alkane_chain_single/run.in.nvt | 38 + .../force_field_COMPASS/butane/README.txt | 37 + .../butane/README_remove_irrelevant_info.sh | 8 + .../force_field_COMPASS/butane/README_run.sh | 34 + .../butane/README_setup.sh | 34 + .../butane/README_visualize.txt | 87 + .../after_pressure_equilibration_LR.jpg | Bin 0 -> 28251 bytes .../butane/images/butane.jpg | Bin 0 -> 4606 bytes .../butane/images/ch2_ry90.jpg | Bin 0 -> 4680 bytes .../butane/images/ch3_ry60.jpg | Bin 0 -> 3161 bytes .../images/initial_configuration_LR.jpg | Bin 0 -> 29167 bytes .../butane/moltemplate_files/butane.lt | 39 + .../butane/moltemplate_files/ch2group.lt | 71 + .../butane/moltemplate_files/ch3group.lt | 70 + .../butane/moltemplate_files/system.lt | 24 + .../force_field_COMPASS/butane/run.in.npt | 103 + .../force_field_COMPASS/butane/run.in.nvt | 45 + .../force_field_COMPASS/hexadecane/README.txt | 42 + .../README_remove_irrelevant_info.sh | 8 + .../hexadecane/README_run.sh | 21 + .../hexadecane/README_setup.sh | 34 + .../hexadecane/README_visualize.txt | 87 + .../hexadecane/WARNING.txt | 13 + .../images/hexadecane_12x12x2_t=0_LR.jpg | Bin 0 -> 27017 bytes .../hexadecane_12x12x2_t=10ps_npt_LR.jpg | Bin 0 -> 36181 bytes .../hexadecane/images/hexadecane_LR.jpg | Bin 0 -> 8118 bytes .../hexadecane/moltemplate_files/ch2group.lt | 70 + .../hexadecane/moltemplate_files/ch3group.lt | 70 + .../moltemplate_files/hexadecane.lt | 79 + .../hexadecane/moltemplate_files/system.lt | 20 + .../force_field_COMPASS/hexadecane/run.in.npt | 102 + .../force_field_COMPASS/hexadecane/run.in.nvt | 45 + .../force_field_OPLSAA/butane/README.txt | 37 + .../butane/README_remove_irrelevant_info.sh | 8 + .../force_field_OPLSAA/butane/README_run.sh | 34 + .../force_field_OPLSAA/butane/README_setup.sh | 34 + .../butane/README_visualize.txt | 87 + .../after_pressure_equilibration_LR.jpg | Bin 0 -> 28251 bytes .../butane/images/butane.jpg | Bin 0 -> 5146 bytes .../butane/images/ch2_ry90.jpg | Bin 0 -> 4680 bytes .../butane/images/ch3_ry60.jpg | Bin 0 -> 6951 bytes 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Distribution / packaging +.Python +env/ +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +*.egg-info/ +.installed.cfg +*.egg + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*,cover +.hypothesis/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# pyenv +.python-version + +# celery beat schedule file +celerybeat-schedule + +# dotenv +.env + +# virtualenv +.venv/ +venv/ +ENV/ + +# Spyder project settings +.spyderproject + +# Rope project settings +.ropeproject + +# text-editor temporary files: +*~ + +# misc rubbish +deleteme* +DELETEME* + +######## files specific to moltemplate and lammps ######## + +# latex/bibtex temporary files for the moltemplate manual: +moltemplate_manual*.aux +moltemplate_manual*.bbl +moltemplate_manual*.blg +moltemplate_manual*.log +moltemplate_manual*.out +moltemplate_manual*.toc + +######## files created by running LAMMPS: ######## + +log.lammps +log.cite +traj*.lammpstrj + +######## files generated by running moltemplate: ######## + +system.data +system.in +system.in.init +system.in.settings +system.in.charges +system.psf +ttree_assignments.txt +output_ttree/ + +# Sections from the LAMMPS data file generated by moltemplate.sh +"Data Header"* +"Data Atoms"* +"Data Masses"* +"Data Velocities"* +"Data Bonds"* +"Data Bond List"* +"Data Bonds AtomId AtomId"* +"Data Angles"* +"Data Dihedrals"* +"Data Impropers"* +"Data Bond Coeffs"* +"Data Angle Coeffs"* +"Data Dihedral Coeffs"* +"Data Improper Coeffs"* +"Data Pair Coeffs"* +"Data PairIJ Coeffs"* + +# interactions-by-type (not id. This is not part of the LAMMPS standard.) +"Data Charge By Bond"* +"Data Bonds By Type"* +"Data Angles By Type"* +"Data Dihedrals By Type"* +"Data Impropers By Type"* + +# class2 data sections +"Data BondBond Coeffs"* +"Data BondAngle Coeffs"* +"Data MiddleBondTorsion Coeffs"* +"Data EndBondTorsion Coeffs"* +"Data AngleTorsion Coeffs"* +"Data AngleAngleTorsion Coeffs"* +"Data BondBond13 Coeffs"* +"Data AngleAngle Coeffs"* + +# sections for non-point-like particles: +"Data Ellipsoids"* +"Data Lines"* +"Data Triangles"* + +# periodic boundary conditions +"Data Boundary"* + +# Sections from the LAMMPS input script(s) generated by moltemplate.sh + +"In Init"* +"In Settings"* +"In Coords"* +"In Charges"* +#temporary file created by moltemplate.sh for storing coordinates +tmp_atom_coords.dat + diff --git a/tools/moltemplate/README.md b/tools/moltemplate/README.md index dc63a6bf4a..c0bcb28296 100644 --- a/tools/moltemplate/README.md +++ b/tools/moltemplate/README.md @@ -1,9 +1,11 @@ +[![Build Status](https://travis-ci.org/jewettaij/moltemplate.svg?branch=master)](https://travis-ci.org/jewettaij/moltemplate.svg?branch=master) + Moltemplate =========== ## Description -Moltemplate is a cross-platform text-based molecule builder for LAMMPS. +Moltemplate is a *general* cross-platform text-based molecule builder for **LAMMPS** and **ESPResSo**. Moltemplate was intended for building custom coarse-grained molecular models, but it can be used to prepare realistic all-atom simulations as well. It currently supports the **OPLS**, **COMPASS**, **AMBER**(GAFF,GAFF2), **MARTINI**, **SDK**, **LOPLS**(2015), and **TraPPE**(1998) force fields, and includes approximately 40 examples. (New force fields and examples are added continually by users.) ## Typical usage @@ -45,7 +47,7 @@ Make sure that your default pip install bin directory is in your PATH. (This is pip uninstall moltemplate -If you continue to run into difficulty, try installing moltemplate into a temporary virtual environment by installing "virtualenv", downloading moltemplate (to "~/moltemplate" in the example below), and running these commands: +If you continue to run into difficulty, try installing moltemplate into a temporary virtual environment by installing "*virtualenv*", downloading moltemplate (to "~/moltemplate" in the example below), and running these commands: cd ~/moltemplate virtualenv venv @@ -53,7 +55,9 @@ If you continue to run into difficulty, try installing moltemplate into a tempor pip install . #(now do something useful with moltemplate...) -(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand every time you want to run moltemplate.) If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below. +(You will have to "run source ~/moltemplate/venv/bin/activate" beforehand every time you want to run moltemplate. +The *virtualenv* tool is +[explained in detail here](http://docs.python-guide.org/en/latest/dev/virtualenvs/)) If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below. ## Manual installation: diff --git a/tools/moltemplate/doc/moltemplate_manual.pdf b/tools/moltemplate/doc/moltemplate_manual.pdf index b0122a3fd875a12c698a128a9646c50eae7a4351..54d8b132bfd5ad1e7f205f673f4754e2a9bdc283 100644 GIT binary patch delta 185280 zcmZs?V{k4^)GQj?$&PK?wr$(ClP9)q+qP}nwsyS3`+gTy_tZI6^P_A2&YJ07y?V-< z=?j+W6GVYI(hn0MsS@pB0ok`hjgzO3=wL!Sn3NzRa@!SNk)RpG8n0ud8ieUhyY=^( zWK{cNtpV`*=QlYn=H^uSyf9P`l*Cxd(vcGUKcdq9g8rnF>7?(h|D7klY*~)v=N6F$8Vgf85XLM*>P{A;1hVbxK$sik!V^@&aH?qFlZeX!Qsloy4N@aBDB_WrfUNfcl*n-yV6MZes18?R zu47uUsgr_ANiqRpU@ux|T3Fso(_v^F$Yqdncrf^PF@iSmA*!r{k<_yIWX=pBr4&5T zN7TCh1Oi|#!(u~yLZhsE>m<7IT|!r5P%b!4Tf*>06+E}y>bPXayj~xPaf8cu4i*kq zU+K@sM>RLT>ZHczg5lTL+w^eX+z&Fz1rsY*;Vi; zC6##=XB!?oH&u%@q102~b+y61A|wv$B4aMaAz5BncbbjJ?27U-${a|SSLsq|y=t0F z#vow?=)Y{6mi~^1#Zvy~?mne1Mmdw(IF@n?wpK7_pr`lt6(;QfIcNLr-{zZmBl>r; z_`#_Nm*1f&KT2+4o7)`fE9h0n#;w^c)3N1py=K+xGwnvbM6hv@rHShEmK 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a/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex b/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex index 10a3d4fd38..f8ce810fd5 100644 --- a/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex +++ b/tools/moltemplate/doc/moltemplate_manual_src/moltemplate_manual.tex @@ -36,7 +36,7 @@ \author{ Andrew Jewett, \\ - Jensen Lab (Caltech), Shea Lab (UCSB) \\ + MGL Lab (Scripps), Jensen Lab (Caltech), Shea Lab (UCSB) \\ \includegraphics[height=0.3cm]{author_email.png} } \date \today @@ -57,8 +57,16 @@ %(which is distributed with moltemplate). %These were created to supplement the moltemplate documentation. +\subsubsection*{Warning: This manual does not explain how to run ``active-matter'' simulations or use all-atom force fields.} +However numerous examples and README files are available to +demonstrate how to run these kinds of simulations. +Downloading these examples is \textit{highly recommended}. +(See section \ref{sec:installation}.) + \section{Introduction} + + Moltemplate is a general molecule builder and force-field database system for LAMMPS. A simple file format has been created to store molecule definitions and force-fields (the LAMMPS-template format, “LTâ€). LT files are templates containing \textit{all} of the text relevant to a particular molecule (including coordinates, bond-topology, angles, force-field parameters, constraints, groups and fixes). Moltemplate can then duplicate the molecule, customize it, and use it as a building-block for constructing larger, more complex molecules. (These molecules can be used to build even larger molecules.) Once built, individual molecules and subunits can be customized (atoms and bonds, and subunits can be inserted, moved, deleted and/or replaced). @@ -320,57 +328,82 @@ under the terms of the open-source 3-clause BSD license. \section{Installation} - -\subsection*{Obtaining Moltemplate} -\textit{If you don't already have moltemplate}, -the most up-to-date version can be downloaded at -\url{http://www.moltemplate.org} -If you obtained moltemplate as a .tar.gz file, -(as opposed to github or pip), you can unpack it using: -\begin{verbatim} -tar -xzvf moltemplate_2017-8-22.tar.gz -\end{verbatim} -(The date will vary from version to version.) -Alternately, if you obtained moltemplate bundled with LAMMPS, -then the \textit{``moltemplate''} directory will probably be located -in the \textit{``tools''} subdirectory of your lammps installation. +\label{sec:installation} There are two ways to install moltemplate: \subsubsection*{Installation Method 1 (pip)} -\textit{If you are familiar with pip}, then run the following command from within outermost directory: +\textit{If you are familiar with pip}, you can install +moltemplate by typing following command in the terminal/shell: + %from within outermost directory: \begin{verbatim} -pip install . +pip install moltemplate \end{verbatim} -\textit{In order for this to work, this directory should contain a file named ``\textbf{setup.py}''.} (If no such file exists, then either proceed to ``Installation Method 2'' below, or download a newer version of moltemplate.) If you receive an error regarding permissions, then run pip this way instead: +%\textit{In order for this to work, this directory should contain a file named ``\textbf{setup.py}''.} (If no such file exists, then either proceed to ``Installation Method 2'' below, or download a newer version of moltemplate.) +If you receive an error regarding permissions, then run pip this way instead: \begin{verbatim} -pip install . --user +pip install moltemplate --user \end{verbatim} Make sure that your default pip install bin directory is in your PATH. (This is usually something like \textapprox/.local/bin/ or \textapprox/anaconda3/bin/. If you have installed anaconda, your PATH should have been updated for you automatically.) Later, you can uninstall moltemplate using: \begin{verbatim} pip uninstall moltemplate \end{verbatim} -\textit{If you continue to run into difficulty}, try installing moltemplate into a temporary virtual environment by installing ``virtualenv'', downloading moltemplate (to ``\textapprox/moltemplate'' in the example below), and running these commands: +\textit{Note: There are is a large variety of detailed moltemplate examples +which will be omitted if you install moltemplate this way. +\textbf{Downloading the examples is strongly recommended.}} +You can do this either by using git: \begin{verbatim} -cd ~/moltemplate +git clone https://github.com/jewettaij/moltemplate ~/moltemplate +\end{verbatim} +or by visiting the \url{http://www.moltemplate.org} web site. +They will be in the ``examples'' subdirectory.) + +\textit{If you run into difficulty with pip}, then try installing +moltemplate into a temporary virtual environment +by installing ``virtualenv'', +%downloading moltemplate (to ``\textapprox/moltemplate'' in the example below), +and running these commands: +\begin{verbatim} +mkdir ~/moltemplate_v +cd ~/moltemplate_v virtualenv venv source venv/bin/activate -pip install . +pip install moltemplate #(now do something useful with moltemplate...) \end{verbatim} -You will have to ``run source \textapprox/moltemplate/venv/bin/activate'' beforehand whenver you want to run moltemplate. If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below. +You will have to ``run source \textapprox/moltemplate\_v/venv/bin/activate'' beforehand whenver you want to run moltemplate again. If all this fails, then try installing moltemplate by manually updating your \$PATH environment variable. Instructions for doing that are included below. \subsubsection*{Installation Method 2} -Alternatively, you can edit your PATH variable manually to include +Alternatively, you can download the moltemplate files and edit your +PATH variable manually to include the subdirectory where the moltemplate.sh script is located (typically ``\textapprox/moltemplate/moltemplate/scripts/''), as well as -the directory containing the most of the python scripts (``\textapprox/moltemplate/moltemplate/''). -Suppose the directory where with the README file is named ``moltemplate'' -and it is located in your home directory: +the directory containing the most of the python scripts +(``\textapprox/moltemplate/moltemplate/''). + +\subsection*{Obtaining Moltemplate} +The most up-to-date version of moltemplate can be downloaded using git. +\begin{verbatim} +git clone https://github.com/jewettaij/moltemplate ~/moltemplate +\end{verbatim} +Later, you can update to the latest version of moltemplate using: +\begin{verbatim} +git pull +\end{verbatim} +Alternatively, you can also download moltemplate as a .tar.gz archive from +\url{http://www.moltemplate.org} +and can unpack it using: +\begin{verbatim} +tar -xzvf moltemplate_2017-8-22.tar.gz +\end{verbatim} +(The date will vary from version to version.) +Somewhat older versions of moltemplate are also bundled with the LAMMPS +source code and are located in the \textit{``tools''} subdirectory. + If you use the \textbf{bash} shell, typically you would edit your \mbox{$\sim$/.bash\_profile}, @@ -409,7 +442,7 @@ If you are using an older version of windows, try following the tutorial written To use LAMMPS and moltemplate, You will also need to install (and learn how to use) a text editor. (Word, Wordpad, and Notepad will not work.) Popular free text editors which you can safely install and run from within the WSL terminal include: nano, ne, emacs, vim, and jove. (Unfortunately, as of 2017-5-17, graphical unix-friendly text editors such as Atom, VSCode, Notepad++, and sublime won't work with WSL, and may cause file system corruption. Avoid these editors for now. (\url{https://www.reddit.com/r/bashonubuntuonwindows/comments/6bu1d1/since_we_shouldnt_edit_files_stored_in_wsl_with/}) -%\pagebreak +\pagebreak \section{Quick reference \textit{(skip on first reading)}} \section*{ @@ -674,7 +707,7 @@ create\_var \{ \textit{variable} \} & Create a variable specific to this molecule object. (Typically this is used to create molecule-ID numbers, for a molecule built from smaller components. -See section \ref{sec:2beadPeptide}.) +See section \ref{sec:2beadPolymer}.) \\ \hline replace \{ \textit{oldvariable} \textit{newvariable} \} & @@ -761,7 +794,7 @@ Note: \mbox{\textit{``\$mol''}} is shorthand for \mbox{\textit{``\$mol:.''}}) \$\textit{mol:}... & The ID number assigned to the molecule to which this object belongs (if applicable). -See sections \ref{sec:2beadPeptide}, +See sections \ref{sec:2beadPolymer}, \ref{sec:ellipsis_mol}, %\ref{sec:paths}, and appendix \ref{sec:adv_variable_syntax}. @@ -897,6 +930,21 @@ you want the scaling to occur. Of omitted, the origin is used.) \\ \hline +\begin{tabular}[t]{l} + \textit{.quat($a,b,c,d$)} \\ + \textit{.quat($a,b,c,d,x_0,y_0,z_0$)} \\ + \textit{.quatT($a,b,c,d$)} \\ + \textit{.quatT($a,b,c,d,x_0,y_0,z_0$)} \\ +\end{tabular} + & + Rotate atom coordinates by the rotation corresponding + to quaternion $a+b\mathbf{i}+c\mathbf{j}+b\mathbf{k}$ + (around \mbox{$(x_0,y_0,z_0)$}, if specified) + The \textit{.quatT(a,b,c,d)} variant performs the inverse rotation. + (Equivalent to \textit{.quat(a,-b,-c,-d)}.) + % Otherwise around $(0,0,0)$) +\\ +\hline \multicolumn{2}{c} { \textbf{ \textit{Note:} @@ -940,7 +988,6 @@ In this example, the first transformation, ``rot()'', is applied to both ``monom - \subsection{moltemplate.sh command line arguments:} \label{sec:args_table} %\begin{table} @@ -1055,7 +1102,7 @@ Do \textit{not} check for common LAMMPS/moltemplate syntax errors. This forces moltemplate.sh to check that there are valid angle and dihedral interactions defined for every 3 or 4 consecutively bonded atoms in the system -(defined in "Data Angles By Type'' and ``Data Dihedrals By Type" sections). +(defined in ``Data Angles By Type'' and ``Data Dihedrals By Type'' sections). \\ \hline -vmd & @@ -1094,10 +1141,16 @@ Invoke VMD after running moltemplate to view the system you have just created. Normally moltemplate.sh reorders the atoms in each bond, angle, dihedral, and improper interaction before writing them to the DATA file in order to help avoid duplicate interactions between the same atoms if listed in different but equivalent orders. Sometimes this is undesirable. \textit{\textbf{To disable this behavior, set ``file.py'' to ``None''.}} You can also manually choose alternate symmetry rules for unusual force fields. (Such as class2 force fields, dihedral\_style spherical, etc... For an example of the file format for ``file.py'', see the ``nbody\_Impropers.py'' file.) \\ \hline +-allow-wildcards & +Allow the use of ``*'' and ``?'' characters within +``pair\_coeff'', ``bond\_coeff'', ``angle\_coeff'', ``dihedral\_coeff'', +and ``improper\_coeff'' commands. (Default) +\\ +\hline \end{tabular} -%\pagebreak +\pagebreak @@ -2061,30 +2114,30 @@ within moltemplate is discouraged. See section \ref{sec:wildcard_bug}.) Objects can be connected together to form larger molecule objects. These objects can be used to form still larger objects. As an example, we define a small 2-atom molecule named ``Monomer'', -and use it to construct a short polymer (``Peptide''). +and use it to construct a short polymer (``Polymer''). \begin{figure}[htbp] \centering \textbf{a)} -\includegraphics[height=3cm]{2bead_residue.jpg} +\includegraphics[height=3cm]{2bead_monomer.jpg} \quad \quad \quad \quad \quad \textbf{b)} -\includegraphics[height=3cm]{2bead_peptide.jpg} +\includegraphics[height=3cm]{2bead_polymer.jpg} \newline \vspace{10 mm} \newline \textbf{c)} -\includegraphics[width=4cm]{2bead_peptides_nopbc_t=0_LR.jpg} +\includegraphics[width=4cm]{2bead_polymers_nopbc_t=0_LR.jpg} \textbf{d)} -\includegraphics[width=4cm]{2bead_peptides_t=100ps_LR.jpg} +\includegraphics[width=4cm]{2bead_polymers_t=100ps_LR.jpg} \caption{ -\label{fig:2bead_peptide} +\label{fig:2bead_polymer} \textbf{a)-b)} \textit{Building a complex system from small pieces:} Construction of a polymer (\textbf{b}) out of smaller (2-atom) subunits (\textbf{a}) using composition and rigid-body transformations. -Bonds connecting different residues together (blue) +Bonds connecting different monomer together (blue) must be declared explicitly, but angle and dihedral interactions will be generated automatically. See section \ref{sec:2bead} for details. @@ -2130,20 +2183,123 @@ Monomer inherits ForceField { \end{verbatim} -Soon will use it to construct a polymer (``Peptide'') +Soon will use it to construct a polymer (``Polymer'') \textit{Note: The ellipsis notation used here ``\$mol:...''. warns moltemplate that the ``Monomer'' molecule may be part of a larger molecule. (This is explained in more detail in section \ref{sec:ellipsis_mol}.) +(Note: The meaning of ``inherits ForceField'' + will be explained below in section \ref{sec:nbody_by_type_intro}) } - + In this example we will define two kinds of molecule objects: -``Monomer'', and ``Peptide'' (\textit{defined later}). -It is often convenient to store atom types, masses, and force-field -parameters in a separate file so that they -can be shared between these different molecules. -We do that in the ``forcefield.lt'' file below: +``Monomer'', and ``Polymer'' (\textit{defined later}). +\subsubsection*{Building a simple polymer} +We construct a short polymer by making 7 copies of ``Monomer'', +rotating and moving each copy: +\label{sec:2beadPolymer} +\begin{verbatim} +# -- file "polymer.lt" -- + +import "monomer.lt" #(defines "Monomer" and "ForceField") + +Polymer inherits ForceField { + + # The next line is optional: + create_var {$mol} #(force all monomers to share the same molecule-ID) + + # Now create some monomers + + mon1 = new Monomer #(no need to move the first monomer) + mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0) + mon3 = new Monomer.rot(360.0, 1,0,0).move(6.4,0,0) + mon4 = new Monomer.rot(540.0, 1,0,0).move(9.6,0,0) + mon5 = new Monomer.rot(720.0, 1,0,0).move(12.8,0,0) + mon6 = new Monomer.rot(900.0, 1,0,0).move(16.0,0,0) + mon7 = new Monomer.rot(1080.0, 1,0,0).move(19.2,0,0) + + # Now, link the monomers together this way: + write("Data Bonds") { + $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca + $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca + $bond:backbone3 @bond:Backbone $atom:mon3/ca $atom:mon4/ca + $bond:backbone4 @bond:Backbone $atom:mon4/ca $atom:mon5/ca + $bond:backbone5 @bond:Backbone $atom:mon5/ca $atom:mon6/ca + $bond:backbone6 @bond:Backbone $atom:mon6/ca $atom:mon7/ca + } +} +\end{verbatim} +The position and orientation of each copy of ``Monomer'' +is specified after the ``new'' statement. +Each ``new'' statement is typically followed by a chain of +move/rotate/scale functions separated by dots, evaluated left-to-right +(optionally followed by square brackets and then more dots). +For example, ``mon2'' is a copy of ``Monomer'' which is first rotated +180 degrees around the X axis (denoted by ``1,0,0''), +and \textbf{then} moved in the (3.2,0,0) direction. +(The last three arguments to the ``rot()'' command + denote the axis of rotation, which does not have to be normalized.) +(A list of available coordinate transformations +is provided in section \ref{sec:xforms_table}.) + +\textit{(Note: Although we did not do this here, +it is sometimes convenient to represent polymers as 1-dimensional arrays. +See sections \ref{sec:arrays} and \ref{sec:random_arrays} for examples.)} + +To bond atoms in different molecules or molecular subunits together, we used +the write(``Data Bonds'') command to append additional bonds to the system. + +%\subsubsection{Sharing atom, bond and angle types} +%Normally you must separately define the parameters for all of the atoms types, +%and bond types, angle types etc... in every type of molecule. +%However different kinds of monomers in a heteropolymer typically will +%share some common backbone atom types and other properties. +%You must be careful to indicate which atom and bond types are shared between +%different monomers by referring them using a ``../'' prefix. +%(See sections \ref{sec:variable_scope}, +%\ref{sec:paths}, and +%\ref{sec:butane} for details and examples.) +%\textit{Note: There is a heteropolymer example in the the +%``2bead\_heteropolymer/'' directory in the online examples. +%This example demonstrates how to share backbone atoms, bonds, and angles. +%You can also define specific angle or dihedral interactions which are +%specific to the atom types in different monomers.} + + +\subsection{Bonded interactions \textit{by type}} +\label{sec:nbody_by_type_intro} + +In this example we did \textit{not} provide a list of all 3-body +and 4-body angle forces between bonded atoms in the polymer. +Moltemplate allows you to manually list all of these interactions +(using the ``write\_once("Data Angles")'' command +from section \ref{sec:spce_example}, +\textit{or} +the ``write\_once("Data Dihedrals")'', +or ``write\_once("Data Impropers")'' commands). +However there are usually many of them. +For this reason, it is often more convenient to provide +moltemplate with instructions to help it automatically figure out +which atoms participate in 3-body and 4-body angle interactions, +and what force field parameters to assign to them. +We will do that below using the following commands: +``write\_once("Data Angles By Type")'', +``write\_once("Data Dihedrals By Type")'', and +``write\_once("Data Impropers By Type")'' + + %Moltemplate can detect consecutively bonded atoms and + %determine the forces between them based on atom type (and bond type). + +Furthermoree, since many different kinds molecules often share +the same rules for creating 3-body and 4-body angle interactions, +it is convenient to organize all of this information +together into one place (eg an object named ``ForceField''). +A ``ForceField'' object will typically include many +``write\_once("Data Angles By Type")'' +commands, as well as force field parameters and related atom type properties. +We also typically store that information in a separate file +(eg ``forcefield.lt'', ``oplsaa.lt'', ``gaff2.lt'', ``compass.lt'', etc...). \begin{verbatim} # -- file "forcefield.lt" -- @@ -2199,14 +2355,14 @@ ForceField { angle_coeff @angle:Sidechain 30.00 132 } + # 4-body interactions in this example are listed by atomType # Rules for determining 4-body (dihedral) interactions by atom & bond type: write_once("Data Dihedrals By Type") { - # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bnd2 bnd3 + # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3 @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* @dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:* } - # 4-body interactions in this example are listed by atomType # The forumula used is: # # Udihedral(phi) = K * (1 + cos(n*phi - d)) @@ -2229,111 +2385,22 @@ ForceField { bond_style harmonic angle_style harmonic dihedral_style charmm - pair_style lj/cut/coul/debye 0.1 11.0 - pair_modify mix arithmetic - dielectric 80.0 - special_bonds lj 0.0 0.0 0.0 + pair_style lj/cut 11.0 } } \end{verbatim} - - - -\subsubsection{Building a simple polymer} -We construct a short polymer by making 7 copies of ``Monomer'', -rotating and moving each copy: -\label{sec:2beadPeptide} -\begin{verbatim} -# -- file "peptide.lt" -- - -import "monomer.lt" - -Peptide inherits ForceField { - - create_var {$mol} # optional:force all monomers to share the same molecule-ID - # (The "Data Atoms" in Monomer must use the "$mol:..." notation.) - - res1 = new Monomer - res2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0) - res3 = new Monomer.rot(360.0, 1,0,0).move(6.4,0,0) - res4 = new Monomer.rot(540.0, 1,0,0).move(9.6,0,0) - res5 = new Monomer.rot(720.0, 1,0,0).move(12.8,0,0) - res6 = new Monomer.rot(900.0, 1,0,0).move(16.0,0,0) - res7 = new Monomer.rot(1080.0, 1,0,0).move(19.2,0,0) - - # Now, link the residues together this way: - write("Data Bonds") { - $bond:backbone1 @bond:Backbone $atom:res1/ca $atom:res2/ca - $bond:backbone2 @bond:Backbone $atom:res2/ca $atom:res3/ca - $bond:backbone3 @bond:Backbone $atom:res3/ca $atom:res4/ca - $bond:backbone4 @bond:Backbone $atom:res4/ca $atom:res5/ca - $bond:backbone5 @bond:Backbone $atom:res5/ca $atom:res6/ca - $bond:backbone6 @bond:Backbone $atom:res6/ca $atom:res7/ca - } -} -\end{verbatim} -The position and orientation of each copy of ``Monomer'' -is specified after the ``new'' statement. -Each ``new'' statement is typically followed by a chain of -move/rotate/scale functions separated by dots, evaluated left-to-right -(optionally followed by square brackets and then more dots). -For example, ``res2'' is a copy of ``Monomer'' which is first rotated -180 degrees around the X axis (denoted by ``1,0,0''), -and \textbf{then} moved in the (3.2,0,0) direction. -(The last three arguments to the ``rot()'' command - denote the axis of rotation, which does not have to be normalized.) -(A list of available coordinate transformations -is provided in section \ref{sec:xforms_table}.) - -\textit{(Note: Although we did not do this here, -it is sometimes convenient to represent polymers as 1-dimensional arrays. -See sections \ref{sec:arrays} and \ref{sec:random_arrays} for examples.)} - -To bond atoms in different molecules or molecular subunits together, we used -the write(``Data Bonds'') command to append additional bonds to the system. - -%\subsubsection{Sharing atom, bond and angle types} -%Normally you must separately define the parameters for all of the atoms types, -%and bond types, angle types etc... in every type of molecule. -%However different kinds of monomers in a heteropolymer typically will -%share some common backbone atom types and other properties. -%You must be careful to indicate which atom and bond types are shared between -%different monomers by referring them using a ``../'' prefix. -%(See sections \ref{sec:variable_scope}, -%\ref{sec:paths}, and -%\ref{sec:butane} for details and examples.) -%\textit{Note: There is a heteropolymer example in the the -%``2bead\_heteropolymer/'' directory in the online examples. -%This example demonstrates how to share backbone atoms, bonds, and angles. -%You can also define specific angle or dihedral interactions which are -%specific to the atom types in different residues.} - - -\subsection{Bonded interactions \textit{by type}} -\label{sec:nbody_by_type_intro} - -In this example we did \textit{not} provide a list of all 3-body -and 4-body forces between bonded atoms in the polymer. -(for example using the ``write\_once("Data Angles")'' command -from section \ref{sec:spce_example}, -\textit{or} -the ``write\_once("Data Dihedrals")'', -or ``write\_once("Data Impropers")'' commands.) -Instead we provided moltemplate.sh with instructions to help it figure out -which atoms participate in 3-body and 4-body bonded interactions. -Moltemplate can detect consecutively bonded atoms and -determine the forces between them based on atom type. -(Bond type can also be used as a criteria.) -We did this in ``forcefield.lt'' using the -\mbox{``write\_once("Data Angles By Type")''} and -\mbox{``write\_once("Data Dihedrals By Type")''} -commands. -You can also generate improper interactions -between any 4-atoms bonded together in a T-shaped topology -using the ``write\_once("Impropers By Type")'' command. -See appendix \ref{sec:nbody_by_type} for more details. -\textit{(More general interactions are possible. - See appendix \ref{sec:nbody_by_type_custom}.)} +Any molecule that wants to access this information can use the +``inherits ForceField'' keyword. +\textit{(...as we did in the ``monomer.lt'' and ``polymer.lt'' files in theexample above. + Note: the ``import forcefield'' statement was also necessary because the + information is located in a separate file: ``forcefield.lt''.} +%\textit{(Note: You can also generate \textbf{improper} interactions +% %between any 4-atoms bonded together in a T-shaped topology +% the same way, using the ``write\_once("Impropers By Type")'' command. +% See appendix \ref{sec:nbody_by_type} for more details. +\textit{You can customize these ``By Type'' rules further + by altering the bond topology search rules and atom type symmetry. + See appendix \ref{sec:nbody_by_type_custom} for details.)} %\subsubsection*{\textit{(Advanced)} Order matters when sets overlap} %Bonded-interactions are generated in the order they appear in the LT file. @@ -2379,17 +2446,17 @@ with molecules or atoms. (See sections \ref{sec:coords_intro} and \ref{sec:multidimensional_arrays}.) Here we show an easier way to create the short polymer -shown in section \ref{sec:2beadPeptide}. +shown in section \ref{sec:2beadPolymer}. You can make 7 copies of the \textit{Monomer} molecule this way: \begin{verbatim} - res = new Monomer[7] + monomers = new Monomer[7] \end{verbatim} This creates 7 new \textit{Monomer} molecules (named -\mbox{\textit{res[0]}}, -\mbox{\textit{res[1]}}, -\mbox{\textit{res[2]}}, -\mbox{\textit{res[3]}}, ... -\mbox{\textit{res[6]}}). +\mbox{\textit{monomers[0]}}, +\mbox{\textit{monomers[1]}}, +\mbox{\textit{monomers[2]}}, +\mbox{\textit{monomers[3]}}, ... +\mbox{\textit{monomers[6]}}). Unfortunately, by default, the coordinates of each molecule are identical. To prevent the atom coordinates from overlapping, you have several choices: @@ -2398,13 +2465,13 @@ To prevent the atom coordinates from overlapping, you have several choices: After every square-bracket [] in a new command, you can specify a list of transformations to apply. For example, we could have generated atomic coordinates for the -the short polymer in section \ref{sec:2beadPeptide} +the short polymer in section \ref{sec:2beadPolymer} using this command: \begin{verbatim} - res = new Monomer [7].rot(180, 1,0,0).move(3.2,0,0) + monomers = new Monomer [7].rot(180, 1,0,0).move(3.2,0,0) \end{verbatim} This will create 7 molecules. -The coordinates of the first molecule \textit{res[0]} are will be unmodified. +The coordinates of the first molecule \textit{monomers[0]} are will be unmodified. However each successive molecule will have its coordinates cumulatively modified by the commands ``rot(180, 1,0,0)'' followed by ``move(3.2,0,0)''. \subsubsection*{optional: initial customizations (preceding [] brackets)} @@ -2413,7 +2480,7 @@ You can also make adjustments to the initial coordinates of the molecule before it is copied, and before any of the array transformations are applied. For example: \begin{verbatim} - res = new Monomer.scale(1.5) [7].rot(180, 1,0,0).move(3.2,0,0) + monomers = new Monomer.scale(1.5) [7].rot(180, 1,0,0).move(3.2,0,0) \end{verbatim} In this example, the ``scale(1.5)'' transformation is applied once to enlarge every \textit{Monomer} object initially. @@ -2426,17 +2493,17 @@ are applied to build the polymer Alternately you apply transformations to a molecule after they have been created (even if they are part of an array). \begin{verbatim} - res = new Monomer [7] + monomers = new Monomer [7] # Again, the first line creates the molecules named - # "res[0]", "res[1]", "res[2]", "res[3]", ... "res[6]". + # "monomers[0]", "monomers[1]", "monomers[2]", ... "monomers[6]". # The following lines move them into position. - res[1].rot(180.0, 1,0,0).move(3.2,0,0) - res[2].rot(360.0, 1,0,0).move(6.4,0,0) - res[3].rot(540.0, 1,0,0).move(9.6,0,0) - res[4].rot(720.0, 1,0,0).move(12.8,0,0) - res[5].rot(900.0, 1,0,0).move(16.0,0,0) - res[6].rot(1080.0, 1,0,0).move(19.2,0,0) + monomers[1].rot(180.0, 1,0,0).move(3.2,0,0) + monomers[2].rot(360.0, 1,0,0).move(6.4,0,0) + monomers[3].rot(540.0, 1,0,0).move(9.6,0,0) + monomers[4].rot(720.0, 1,0,0).move(12.8,0,0) + monomers[5].rot(900.0, 1,0,0).move(16.0,0,0) + monomers[6].rot(1080.0, 1,0,0).move(19.2,0,0) \end{verbatim} \subsection{Transformation order (general case)} @@ -2454,13 +2521,13 @@ copy of the molecule multiple times. XFORMS2 will be applied $i$ times.) Finally after all the molecules have been created, the list of transformations in XFORMS3 will be applied. -For example, to create a ring of 10 peptides of radius 30.0, +For example, to create a ring of 10 polymers of radius 30.0, centered at position (0,25,0), use this notation: \begin{verbatim} -peptide_ring = new Peptide.move(0,30,0) [10].rot(36,1,0,0) +polymer_ring = new Polymer.move(0,30,0) [10].rot(36,1,0,0) # After creating it, we can move the entire ring # (These commands are applied last.) -peptide_ring[*].move(0,25,0) +polymer_ring[*].move(0,25,0) \end{verbatim} @@ -2618,19 +2685,19 @@ commands appearing later (following ``[50]'') are carried out. \label{sec:array_wildcards_intro} You can move the entire array of molecules using ``[*]'' notation: \begin{verbatim} - res[*].move(0,0,40) + monomers[*].move(0,0,40) \end{verbatim} -(Note that ``res.move(0,0,40)'' does not work. +(Note that ``monomers.move(0,0,40)'' does not work. You must include the ``[*]''.) -You can also use range limits to move only some of the residues: +You can also use range limits to move only some of the monomers: \begin{verbatim} - res[2-4].move(0,0,40) + monomers[2-4].move(0,0,40) \end{verbatim} -This will move only the third, fourth, and fifth residues. +This will move only the third, fourth, and fifth monomers. If you are more familiar with python's slice notation, you can accomplish the same thing using: \begin{verbatim} - res[2:5].move(0,0,40) + monomers[2:5].move(0,0,40) \end{verbatim} (In this case, the second integer (eg ``5'') is interpreted as a strict upper bound.) @@ -2678,10 +2745,10 @@ You can build multidimensional arrays using slice notation as well, for example The same techniques work with multidimensional arrays. Coordinate transformations can be applied to each layer in a multi-dimensional array. -For example, to create a cubic lattice of 3x3x3 peptides: +For example, to create a cubic lattice of 3x3x3 polymers: you would use this syntax: \begin{verbatim} -molecules = new Peptide [3].move(30.0, 0, 0) +molecules = new Polymer [3].move(30.0, 0, 0) [3].move(0, 30.0, 0) [3].move(0, 0, 30.0) \end{verbatim} @@ -2689,14 +2756,14 @@ molecules = new Peptide [3].move(30.0, 0, 0) with cylindrical, helical, conical, or toroidal symmetry.) \subsection{Customizing individual rows, columns, or layers} -Similarly, you can customize the position of individual peptides, +Similarly, you can customize the position of individual polymers, or layers or columns using the methods above: \begin{verbatim} molecules[1][*][*].move(0,20,0) molecules[*][1][*].move(0,0,20) molecules[*][*][1].move(20,0,0) \end{verbatim} -See figure \ref{fig:2bead_peptide}c) +See figure \ref{fig:2bead_polymer}c) \textit{(You can also use slice notation, eg ``molecules[1][0-2][0-1].move(20,0,0)'')} @@ -2858,48 +2925,57 @@ And all of this can be done from anywhere else in the LT file. %\textit{(The notation in section \ref{sec:paths} explains % how to navigate the object hierarchy.)} -For example, suppose we used the ``Peptide'' molecule we defined above -to create a larger, more complex ``Dimer'' molecule. +For example, suppose we used the ``Polymer'' molecule we defined above +to create a larger, more complicated ``MolecularComplex'' molecule. \begin{verbatim} -Dimer { - peptides[0] = new Peptide - peptides[1] = new Peptide.rot(180,1,0,0).move(0, 12.4, 0) +MolecularComplex { + polymers[0] = new Polymer + polymers[1] = new Polymer.rot(180,1,0,0).move(0, 12.4, 0) } -dimer = new Dimer +mol_complex = new MolecularComplex \end{verbatim} -The \textit{Dimer} molecule is shown in figure \ref{fig:dimers}a). -\textit{Optional: If you want all the atoms in a ``Dimer'' to share the same molecule-ID, -then define ``Dimer'' this way:} +The \textit{MolecularComplex} molecule is shown in figure \ref{fig:mol_complex}a). +\textit{Optional: If you want all the atoms in a ``MolecularComplex'' to share the same molecule-ID, +then define ``MolecularComplex'' this way:} \begin{verbatim} -Dimer inherits ForceField { +MolecularComplex inherits ForceField { create_var { $mol } - peptides[0] = new Peptide - peptides[1] = new Peptide.rot(180,1,0,0).move(0, 12.4, 0) + polymers[0] = new Polymer + polymers[1] = new Polymer.rot(180,1,0,0).move(0, 12.4, 0) } \end{verbatim} \textit{For this to work, you must also delete the \mbox{\textit{``create\_var \{\$mol:.\}''}} line from - the definition of the Peptide molecule. See section \ref{sec:2bead}.} + the definition of the Polymer molecule. See section \ref{sec:2bead}.} -We can subsquently customize the position of the 3rd residue -of the second peptide this way: +We can subsquently customize the position of the 3rd monomer (``monomers[2]'') +of the second polymer (``polymers[1]''), this way: \begin{verbatim} -dimer/peptides[1]/res[2].move(0,0.2,0.6) +mol_complex/polymers[1]/monomers[2].move(0,0.2,0.6) \end{verbatim} -This does not effect the position of \textit{res[2]} in \textit{peptides[0]}. -(or in any other \textit{``Peptide''} or \textit{``Dimer''} molecule.) -If you want to move both residues, you could use a wildcard character ``*'' +This does not effect the position of +\textit{monomers[2]} in \textit{polymers[0]}. +(or in any other \textit{``Polymer''} or +\textit{``MolecularComplex''} molecule.) +If you want to do the same thing for both polymers, +you could use a wildcard character ``*'' \begin{verbatim} -dimer/peptides[*]/res[2].move(0,0.2,0.6) +mol_complex/polymers[*]/res[2].move(0,0.2,0.6) \end{verbatim} -(You can also use ranged (slice) notation, such as ``peptides[0-1]'', - as an alternative to ``peptides[*]''. +If you want to move both polymers, you can use: +\begin{verbatim} +mol_complex/polymers[*].move(0,0.2,0.6) +\end{verbatim} +you could use a wildcard character ``*'' +(You can also use ranged (slice) notation, such as ``polymers[0-1]'', + as an alternative to ``polymers[*]''. See section \ref{sec:array_wildcards_intro}. -To make changes that apply to every subsequently created \textit{``Peptide''} or -\textit{``Dimer''} molecule, see section \ref{sec:molecule_customization}.) +To make changes that apply to every subsequently created \textit{``Polymer''} +or \textit{``MolecularComplex''} molecule, +see section \ref{sec:molecule_customization}.) \subsection{Customizing individual atom locations} @@ -2907,10 +2983,10 @@ To make changes that apply to every subsequently created \textit{``Peptide''} or The ``move'' or ``rot'' commands can not be used to control the positions of \textit{individual atoms}. Instead simply overwrite their coordinates this way: -%$atom:dimer/peptides[0]/res[2]/CA $mol:dimer/peptides[1] @atom:R 0 6.4 8.0 0 +%$atom:mol_complex/polymers[0]/res[2]/CA $mol:mol_complex/polymers[1] @atom:R 0 6.4 8.0 0 \begin{verbatim} write("Data Atoms") { - $atom:dimer/peptides[0]/res[2]/ca $mol:... @atom:R 0 6.4 8.2 0.6 + $atom:mol_complex/polymers[0]/res[2]/ca $mol:... @atom:R 0 6.4 8.2 0.6 } \end{verbatim} @@ -2918,8 +2994,8 @@ write("Data Atoms") { \label{sec:adding_atoms_bonds} Adding additional bonds within a molecule can be accomplished by writing additional lines of text to the ``Data Bonds'' section. -(This is what we did when we added bonds between residues to create a polymer - in section \ref{sec:2beadPeptide}.) +(This is what we did when we added bonds between monomers to create a polymer + in section \ref{sec:2beadPolymer}.) Again, bonds and atom names must be referred to by their \textit{full} names. Bonds and bonded interactions can be deleted using the ``delete'' command. (See section \ref{sec:delete}.) @@ -2931,18 +3007,18 @@ Bonds and bonded interactions can be deleted using the ``delete'' command. \subsubsection{Deleting molecules or molecular subunits} Molecules can be further customized by deleting individual atoms, bonds, bonded-interactions, and entire subunits. -We can \textbf{delete} the 3rd residue of the second peptide, +We can \textbf{delete} the 3rd monomer of the second polymer, use the ``delete'' command: \begin{verbatim} -delete dimer/peptides[1]/res[2] +delete mol_complex/polymers[1]/res[2] \end{verbatim} \subsubsection{Deleting atoms, bonds, angles, dihedrals, and impropers} \label{sec:delete_atoms_bonds} Individual atoms or bonds can be deleted in a similar way: \begin{verbatim} -delete dimer/peptides[1]/res[3]/ca #<-- deletes the "ca" atom -delete dimer/peptides[1]/res[4]/cr #<-- deletes the "cr" bond +delete mol_complex/polymers[1]/res[3]/ca #<-- deletes the "ca" atom +delete mol_complex/polymers[1]/res[4]/cr #<-- deletes the "cr" bond \end{verbatim} Whenever an atom or a molecule is deleted, the bonds, angles, dihedrals, and improper interactions involving those atoms are deleted as well. @@ -2961,10 +3037,10 @@ generated by moltemplate are removed as well. are not removed. These need to be deleted manually.) Multiple molecules can moved or deleted in a single command. For example, -the following command deletes the third, fourth, and fifth residues from -both peptides[0] and peptides[1]: +the following command deletes the third, fourth, and fifth monomers from +both polymers[0] and polymers[1]: \begin{verbatim} -delete dimer/peptides[*]/res[2-4] +delete mol_complex/polymers[*]/res[2-4] \end{verbatim} See section \ref{sec:array_wildcards_intro} for an explanation of ranged (``[2-4]'') array notation, @@ -3001,13 +3077,13 @@ to make sure they look reasonable. %By default, this transformations is applied relative %to the coordinate system in which the command was given. %In other words, this command will move the third - %residue of peptides[1] in the +Y direction + %monomer of polymers[1] in the +Y direction %regardless of the direction that the molecule ``res[2]'' is facing. %Alternately, if we want to apply this transformation - %in peptides[1]'s local coordinate system, - %we would use the context(peptides[1]) command: + %in polymers[1]'s local coordinate system, + %we would use the context(polymers[1]) command: %\begin{verbatim} - %dimer2/peptides[1]/res[2].context(peptides[1]).move(0,1,0) + %mol_complex/polymers[1]/res[2].context(polymers[1]).move(0,1,0) %\end{verbatim} @@ -3032,14 +3108,14 @@ to make sure they look reasonable. You can create modified versions of existing molecule \textit{types}, without having to redefine the entire molecule. For example: \begin{verbatim} -Dimer0 = Dimer.move(-9.6,-6.2, 0).scale(0.3125) +MolecularComplex0 = MolecularComplex.move(-9.6,-6.2, 0).scale(0.3125) \end{verbatim} or equivalently: \begin{verbatim} -Dimer0 = Dimer -Dimer0.move(-9.6,-6.2, 0).scale(0.3125) +MolecularComplex0 = MolecularComplex +MolecularComplex0.move(-9.6,-6.2, 0).scale(0.3125) \end{verbatim} -This creates a new type of molecule named ``Dimer0'' whose +This creates a new type of molecule named ``MolecularComplex0'' whose coordinates have been centered and rescaled. (Note that the ``scale()'' command only effects the atomic coordinates. (You will have to override earlier force field settings, @@ -3047,11 +3123,11 @@ such as atomic radii and bond-lengths in order for this to work properly.) If we want to make additional customizations (such as adding atoms, bonds, or molecular subunits), we could use this syntax: \begin{verbatim} -Dimer0 = Dimer +MolecularComplex0 = MolecularComplex -# Add some new atoms connecting the two peptides in the dimer +# Add some new atoms connecting the two polymers in the mol_complex -Dimer0 inherits ForceField { +MolecularComplex0 inherits ForceField { write("Data Atoms") { $atom:t1 $mol:. @atom:CA 0.0 23.0 0.0 0.0 $atom:t2 $mol:. @atom:CA 0.0 24.7 4.0 0.0 @@ -3059,36 +3135,36 @@ Dimer0 inherits ForceField { $atom:t4 $mol:. @atom:CA 0.0 23.0 12.4 0.0 } write("Data Bonds") { - $bond:b1 @bond:Backbone $atom:peptides[0]/res7/CA $atom:t1 + $bond:b1 @bond:Backbone $atom:polymers[0]/res7/CA $atom:t1 $bond:b2 @bond:Backbone $atom:t1 $atom:t2 $bond:b3 @bond:Backbone $atom:t2 $atom:t3 $bond:b4 @bond:Backbone $atom:t3 $atom:t4 - $bond:b5 @bond:Backbone $atom:t4 $atom:peptides[1]/res7/ca + $bond:b5 @bond:Backbone $atom:t4 $atom:polymers[1]/res7/ca } } -# Center and rescale the atoms in all "Dimer0" -Dimer0.move(-9.6,-6.2, 0).scale(0.3125) +# Center and rescale the atoms in all "MolecularComplex0" +MolecularComplex0.move(-9.6,-6.2, 0).scale(0.3125) \end{verbatim} -The result of these modifications is shown in figure \ref{fig:dimers}b). +The result of these modifications is shown in figure \ref{fig:mol_complex}b). \begin{figure}[htbp] \centering \textbf{a)} -\includegraphics[height=3cm]{dimer_LR.jpg} +\includegraphics[height=3cm]{mol_complex_LR.jpg} \hspace{1cm} \textbf{b)} -\includegraphics[height=3cm]{dimer+dimer0_transparent_LR.jpg} +\includegraphics[height=3cm]{mol_complex+mol_complex0_transparent_LR.jpg} %\newline %\vspace{10 mm} %\newline \caption{ -\label{fig:dimers} +\label{fig:mol_complex} \textbf{a)} -The ``Dimer'' molecule. This is a contrived example consisting of -two ``Peptides''. See section \ref{sec:2beadPeptide} +The ``MolecularComplex'' molecule. This is a contrived example consisting of +two ``Polymers''. See section \ref{sec:2beadPolymer} \textbf{b)} -A customized version of the ``Dimer'' molecule. -(The original ``Dimer'' is shown faded in the background for comparison.) +A customized version of the ``MolecularComplex'' molecule. +(The original ``MolecularComplex'' is shown faded in the background for comparison.) } \end{figure} @@ -3109,18 +3185,18 @@ an entire molecule type \textbf{after} all of its internal details \subsubsection*{\textit{(Advanced)} Inheritance} \label{sec:inheritance_intro} -The \textit{Dimer0} molecule is a type of \textit{Dimer} molecule. +The \textit{MolecularComplex0} molecule is a type of \textit{MolecularComplex} molecule. For those who are familiar with programming, relationships like this are analogous to the relationship between parent and child objects in an object-oriented programming language. %What we have done is equivalent to saying that - %\textit{Dimer0} inherits from \textit{Dimer}. + %\textit{MolecularComplex0} inherits from \textit{MolecularComplex}. More general kinds of inheritance are supported by moltemplate and are discussed in section \ref{sec:inheritance}. \subsubsection*{\textit{(Advanced)} Multiple Inheritance} If we wanted, we could have created a new molecule type -(like \textit{``Dimer0''}) +(like \textit{``MolecularComplex0''}) which includes atom types and features from \textit{multiple} different types of molecules. Section \ref{sec:inheritance} mentions one way to do this @@ -3984,10 +4060,8 @@ starting moltemplate and kill the process if it's memory usage exceeds 80\%. \textbf{3)} Limited support for non-point-like atoms: -As of 2014-12-09, only the ``full'', ``angle'', ``atomic'', ``charge'', -and ``molecular'' styles have been tested. -The ``dipole'' atom style \textit{is} fully supported -but it has not been tested. +As of 2017-8-31, only the ``full'', ``angle'', ``atomic'', ``charge'', +``sphere'', ``dipole'', and ``molecular'' styles have been tested. Non-point-like atoms like ``ellipsoid'', ``tri'', ``line'' \textit{should} also work with moltemplate. However these objects @@ -4027,28 +4101,36 @@ Please let me know if it is not working. \textbf{6)} Inconsistent support for wildcard characters (``*'' and ``?'') \label{sec:wildcard_bug} - As of 2014-1-28, - the wildcard character ``*'' + The wildcard character ``*'' is interpreted differently in different parts of an LT file. Wildcard characters work reliably and are used for \textit{string} - pattern matching when inside any of the \textit{``By Type''} sections + pattern matching when inside + ``bond\_coeff'', ``angle\_coeff'', ``dihedral\_coeff'', ``improper\_coeff'', + and most ``pair\_coeff'' commands, + as well as any of the \textit{``By Type''} sections in an LT file (such as \textit{``Data Angles By Type''}, \textit{``Data Dihedrals By Type''}, and \textit{``Data Impropers By Type''}). - However these characters are interpreted differently when they appear - in \textit{pair\_coeff}, \textit{bond\_coeff}, \textit{angle\_coeff} - \textit{dihedral\_coeff}, and \textit{improper\_coeff} commands - (and their corresponding \textit{``Coeff''} sections of a data file). - LAMMPS interprets ``*'' characters appearing in any of the - \textit{coeff} commands as \textit{numeric} wildcard characters. + However these wildcard characters \textit{do not} + within pair\_coeff commands that require \textit{more} + than 2 atom types as arguments. + (such as ``pair\_style hbond/dreiding/lj''. + However manybody pair\_styles which use ``pair\_coeff * *'' + notation work fine.) + As of 2017-8-31, wildcard characters (``*'', ``?'') also fail to work inside + \textit{``bond\_modify''} commands, and other commands used for running + active matter simulations. (Such commands are typically located within the + \textit{``write\_once("In Transitions")''} section of an .LT file.) + LAMMPS interprets ``*'' characters appearing here as + \textit{numeric ranges}, and their behavior depends on the + integers which moltemplate assigns to these variables, + \textit{not} the \textit{names} of the variables. + (See the official documentation for bond\_modify, and bond\_coeff + commands to see how ``*'' characters are interpreted. This can lead to unintended side-effects and is discouraged. - So please avoid ``*'' characters in any of the - \textit{``coeff''} commands - (eg \textit{pair\_coeff, bond\_coeff, angle\_coeff, - dihedral\_coeff, improper\_coeff}). - The ``*'' character can be safely used in array brackets, \textit{[*]}, - or in the \textit{``By Type''} sections. + The ``*'' character can be safely used in array brackets, \textit{[*]}, or in + the varios \textit{``\_coeff''} commands and \textit{``By Type''} sections. (See section \ref{sec:array_wildcards_intro} and appendix \ref{sec:nbody_by_type}.) @@ -4452,7 +4534,7 @@ To specify the atoms in each \textit{representation}, click on the \mbox{\textbf{Selections}} tab. By default ``all'' atoms are selected, however you can select atoms according to atom -\textbf{type}, \textbf{index}, \textbf{resid}, +\textbf{type}, \textbf{index}, \textbf{molid}, \textbf{charge}, \textbf{mass}, \textbf{x}, \textbf{y}, \textbf{z}. This will limit the current display settings to a subset of the atoms/bonds present in your system. @@ -4470,7 +4552,7 @@ and \textit{\textbf{Note:}} In VMD/topotools, -the \textbf{type}, \textbf{index}, and \textbf{resid} +the \textbf{type}, \textbf{index}, and \textbf{molid} properties of each atom correspond to the \textit{@atom}, \textit{\$atom}, and \textit{\$mol} variables for each atom in moltemplate. @@ -4745,7 +4827,7 @@ Keep in mind, that in this example, this could cause other atom-types (for example ``@atom:SPCE/H'') to be assigned to overlapping numbers. %For this reason, the ``-b'' flag is usually used only for %custom user-defined variable categories - %(such as the ``\$resid'' counter example described + %(such as the ``\$monomerid'' counter example described %in section \ref{sec:custom_categories}). @@ -4839,35 +4921,35 @@ By default variables in a given category are always assigned to unique integers. This can be overridden using the ``category'' command. For example, you might have a variable that keeps track of -the position index of each residue in each protein chain. -The first residue in a protein (N-terminus) is assigned ``1'', -the second residue, ``2'', etc, -\textit{regardless} of the number of protein chains in your system. +the monomer in every polymer. +The first monomer in a polymer is assigned ``1'', +the second monomer, ``2'', etc, +\textit{regardless} of the number of polymer in your system. -To do this, we can create a new variable category named ``resid'' which -is defined within the scope of each instance of the ``Protein'' molecule: +To do this, we can create a new variable category named ``monomerid'' which +is defined within the scope of each instance of the ``Polymer'' molecule: \begin{verbatim} -Residue { +Monomer { write("Data Atoms") { - $atom:ca @atom:CA $resid:. 0.0 0.0 0.0 0.0 - $atom:cb @atom:CB $resid:. 0.0 1.53 0.0 0.0 + $atom:ca @atom:CA $monomerid:. 0.0 0.0 0.0 0.0 + $atom:cb @atom:CB $monomerid:. 0.0 1.53 0.0 0.0 } } -Protein { - category $resid(1,1) - residues = Residue[100] +Polymer { + category $monomerid(1,1) + monomers = Monomer[100] } -proteins = Protein[10] +polymers = Polymer[10] \end{verbatim} -In this example, there are 10 proteins containing 100 residues each. -The ``\$resid'' counters will be replaced with integers in the range +In this example, there are 10 polymers containing 100 monomers each. +The ``\$monomerid'' counters will be replaced with integers in the range $1\ldots 100$, (not $1\ldots 1000$, as you might expect). -Because the ``\$resid'' counter is local to the +Because the ``\$monomerid'' counter is local to the protein it is defined within, -``\$resid'' variables in other proteins do not share the same counter, +``\$monomerid'' variables in other proteins do not share the same counter, and can overlap. \subsection{Counting order} @@ -5446,10 +5528,10 @@ However the \textit{\textbf{cpath}} can be specified explicitly, as in this example: ``\$/atom:'' (``/'' denotes explicitly that the counter has global scope). Another example with an explicit \textit{\textbf{cpath}} is -the custom local counter variable named ``\$/proteins[5]/resid:.'' +the custom local counter variable named ``\$/proteins[5]/monomerid:.'' (See section \ref{sec:cpath_simple}.) In this example, the \textit{\textbf{cpath}} is ``\$/proteins[5]'', the -\textit{\textbf{catname}} is ``resid'', +\textit{\textbf{catname}} is ``monomerid'', and the \textit{\textbf{lpath}} is ``.''. (In section \ref{sec:cpath_simple}, @@ -5488,7 +5570,7 @@ then it is equivalent to: \$\textit{\textbf{catname}}:\textit{\textbf{lpath}}. Again, in these cases, \textit{\textbf{lpath}} is a path which is relative to the object in which the variable was referenced. -If \$\textit{\textbf{lpath}} is omitted, then this is equivalent to \$\textit{\textbf{catname}}:. In other words, the the leaf node is the current node, ``.''. (This syntax is often used to count keep track of molecule ID numbers. You can use the counter variable ``\$mol'' to keep track of the current molecule id number, because it counts the molecular objects in which this variable was defined. In this case the name of the category is ``mol''. As in most examples, the category object, \textit{\textbf{cpath}}, is not specified. This means the category object is automatically global. A global category object means that every molecule object is given a unique ID number which is unique for the entire system, not just unique within some local molecule. As a counter-example, consider amino acid residue counters. Each amino acid in a protein can be assigned a residue ID number which identifies it within a single protein chain. However because their category was defined locally at the protein level, these residue ID numbers are not global, and are not uniquely defined if there are multiple protein chains present.) +If \$\textit{\textbf{lpath}} is omitted, then this is equivalent to \$\textit{\textbf{catname}}:. In other words, the the leaf node is the current node, ``.''. (This syntax is often used to count keep track of molecule ID numbers. You can use the counter variable ``\$mol'' to keep track of the current molecule id number, because it counts the molecular objects in which this variable was defined. In this case the name of the category is ``mol''. As in most examples, the category object, \textit{\textbf{cpath}}, is not specified. This means the category object is automatically global. A global category object means that every molecule object is given a unique ID number which is unique for the entire system, not just unique within some local molecule. As a counter-example, consider amino acid residue counters. Each amino acid in a protein can be assigned a residue ID number which identifies it within a single protein chain. However because their category was defined locally at the protein level, these residue ID numbers are not global, and are not uniquely defined if there are multiple protein chains present.) (See section \ref{sec:cpath_simple} for details.) diff --git a/tools/moltemplate/doc/utils/docs_genpoly_lt.txt b/tools/moltemplate/doc/utils/docs_genpoly_lt.txt index dbc751176d..31a0359b6d 100644 --- a/tools/moltemplate/doc/utils/docs_genpoly_lt.txt +++ b/tools/moltemplate/doc/utils/docs_genpoly_lt.txt @@ -13,22 +13,22 @@ Explanation: Usage: - genpoly_lt.py \\ - [-bond btype a1 a2] \\ - [-helix deltaphi] \\ - [-axis x,y,z] \\ - [-circular yes/no/connected] \\ + genpoly_lt.py \ + [-bond btype a1 a2] \ + [-helix deltaphi] \ + [-axis x,y,z] \ + [-circular yes/no/connected] \ [-dir-indices ia ib] \ - [-angle atype a1 a2 a3 i1 i2 i3] \\ - [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \\ - [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \\ - [-monomer-name mname] \\ - [-sequence sequence.txt] \\ - [-polymer-name pname] \\ - [-inherits ForceFieldObject] \\ - [-header "import \"monomer.lt\""] \\ - [-cuts cuts.txt] \\ - [-box paddingX,paddingY,paddingZ] \\ + [-angle atype a1 a2 a3 i1 i2 i3] \ + [-dihedral dtype a1 a2 a3 a4 i1 i2 i3 i4] \ + [-improper itype a1 a2 a3 a4 i1 i2 i3 i4] \ + [-monomer-name mname] \ + [-sequence sequence.txt] \ + [-polymer-name pname] \ + [-inherits ForceFieldObject] \ + [-header "import monomer.lt"] \ + [-cuts cuts.txt] \ + [-box paddingX,paddingY,paddingZ] \ < coords.raw > polymer.lt Arguments (optional): diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt index 05c55482d3..8d736e72b3 100644 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/benzene/moltemplate_files/benzene.lt @@ -20,18 +20,18 @@ Benzene inherits GAFF { # atomID molID atomType charge X Y Z write('Data Atoms') { - $atom:C1 $mol @atom:ca -0.115 5.274 1.999 -8.568 - $atom:C2 $mol @atom:ca -0.115 6.627 2.018 -8.209 - $atom:C3 $mol @atom:ca -0.115 7.366 0.829 -8.202 - $atom:C4 $mol @atom:ca -0.115 6.752 -0.379 -8.554 - $atom:C5 $mol @atom:ca -0.115 5.399 -0.398 -8.912 - $atom:C6 $mol @atom:ca -0.115 4.660 0.791 -8.919 - $atom:H11 $mol @atom:ha 0.115 4.704 2.916 -8.573 - $atom:H21 $mol @atom:ha 0.115 7.101 2.950 -7.938 - $atom:H31 $mol @atom:ha 0.115 8.410 0.844 -7.926 - $atom:H41 $mol @atom:ha 0.115 7.322 -1.296 -8.548 - $atom:H51 $mol @atom:ha 0.115 4.925 -1.330 -9.183 - $atom:H61 $mol @atom:ha 0.115 3.616 0.776 -9.196 + $atom:C1 $mol @atom:ca -0.115 -0.739 1.189 -0.00733 + $atom:C2 $mol @atom:ca -0.115 0.614 1.208 0.35167 + $atom:C3 $mol @atom:ca -0.115 1.353 0.019 0.35867 + $atom:C4 $mol @atom:ca -0.115 0.739 -1.189 0.00667 + $atom:C5 $mol @atom:ca -0.115 -0.614 -1.208 -0.35133 + $atom:C6 $mol @atom:ca -0.115 -1.353 -0.019 -0.35833 + $atom:H11 $mol @atom:ha 0.115 -1.309 2.106 -0.01233 + $atom:H21 $mol @atom:ha 0.115 1.088 2.14 0.62267 + $atom:H31 $mol @atom:ha 0.115 2.397 0.034 0.63467 + $atom:H41 $mol @atom:ha 0.115 1.309 -2.106 0.01267 + $atom:H51 $mol @atom:ha 0.115 -1.088 -2.14 -0.62233 + $atom:H61 $mol @atom:ha 0.115 -2.397 -0.034 -0.63533 } write('Data Bond List') { diff --git a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt index a3e3ed620e..b39d8901ad 100644 --- a/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt +++ b/tools/moltemplate/examples/all_atom/force_field_AMBER/ethylene+benzene/README_visualize.txt @@ -60,8 +60,8 @@ d) Try entering these commands: It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} + pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} + pbc box -shiftcenterrel {-0.05 -0.05 -0.05} Distances 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Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/alkane_chain_single/images/ch2_ry90.jpg new file mode 100644 index 0000000000000000000000000000000000000000..39a88795579f33345539451daac4815f999961a6 GIT 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a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt index 05091ba39c..c800d56679 100644 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/moltemplate_files/ch2group.lt @@ -2,7 +2,7 @@ # First, load the OPLS force field parameters we will need. # These 2 files are located in the "force_fields" subdirectory -# of the moltemplate distribution. +# distributed with moltemplate. import "oplsaa.lt" # <-- defines the standard "OPLSAA" force field import "loplsaa.lt" # <-- custom parameters for long alkane chains taken from diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt index 1b1a28fabc..f30c796b47 100644 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.npt @@ -74,11 +74,24 @@ unfix fxnvt # I did this to enable the molecules to move freely and reorient themselves. # After doing that, we should run the simulation under NPT conditions to # allow the simulation box to contract to it's natural size. We do that here: -# We begin the simulation at 100 barr (a relatively low pressure), and -# slowly decrease it to 1 barr, maintianing the temperature at 300K. +# To help it collapse, we begin the simulation at a relatively high pressure +# Later on, we will slowly decrease it to 1 bar. + +# First cool the system. (Do this at high pressure to avoid bubble formation.) dump dumpeq3 all custom 200 traj_eq3_npt.lammpstrj id mol type x y z ix iy iz -fix fxnpt all npt temp 900.0 300.0 100.0 iso 100.0 1.0 1000.0 drag 2.0 +fix fxnpt all npt temp 900.0 260.0 100.0 iso 500.0 500.0 1000.0 drag 2.0 + +timestep 1.0 +run 20000 + +# At the very end of the previous simulation, the temperature dropped below +# the boiling point. Run the simulation for longer at these conditions to +# give it a chance for the vapor -> liquid transition to complete. +# We will also slowly decrease the pressure to 1 bar. + +unfix fxnpt +fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 timestep 1.0 run 100000 diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt index 38815745c5..6f74ef0870 100644 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/hexadecane/run.in.nvt @@ -35,9 +35,10 @@ include system.in.charges timestep 1.0 dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz -fix fxnvt all nvt temp 350.0 350.0 500.0 tchain 1 +fix fxnvt all nvt temp 270.0 270.0 500.0 tchain 1 +thermo_style custom step temp pe etotal epair ebond eangle edihed thermo 100 -#thermo_modify flush yes +thermo_modify norm yes run 50000 diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt index 2b550b6309..1f0f0f61b5 100644 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/moltemplate_files/spce.lt @@ -6,18 +6,6 @@ SPCE { - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } - write("Data Atoms") { $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 @@ -39,13 +27,25 @@ SPCE { } write_once("In Settings") { - bond_coeff @bond:OH harmonic 1000.0 1.0 - angle_coeff @angle:HOH harmonic 1000.0 109.47 + bond_coeff @bond:OH harmonic 600.0 1.0 + angle_coeff @angle:HOH harmonic 75.0 109.47 pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 + pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 0.0 group spce type @atom:O @atom:H - fix fSHAKE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fSHAKE during minimization.) + fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH + # (Remember to "unfix" fShakeSPCE during minimization.) + } + + write_once("In Init") { + # -- Default styles (for solo "SPCE" water) -- + units real + atom_style full + # (Hybrid force fields were not necessary but are used for portability.) + pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 + bond_style hybrid harmonic + angle_style hybrid harmonic + kspace_style pppm 0.0001 + #pair_modify mix arithmetic # LEAVE THIS UNSPECIFIED! } } # end of definition of "SPCE" water molecule type diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt index c10893b411..efa4fca484 100644 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/ice_crystal/run.in.npt @@ -27,7 +27,7 @@ include system.in.settings # Note: The minimization step is not necessary in this example. However # in general, it's always a good idea to minimize the system beforehand. # fSHAKE was defined in system.in.settings. It is incompatible with "minimize". -unfix fSHAKE +unfix fShakeSPCE minimize 1.0e-5 1.0e-7 100000 400000 # Now read "system.in.settings" in order to redefine fSHAKE again: include system.in.settings diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt index e1bf2390a0..d40da62b99 100644 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/spce.lt @@ -29,8 +29,8 @@ SPCE { write_once("In Settings") { bond_coeff @bond:OH harmonic 600.0 1.0 angle_coeff @angle:HOH harmonic 75.0 109.47 - pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 2.058 + pair_coeff @atom:O @atom:O lj/cut/coul/long 0.1553 3.166 + pair_coeff @atom:H @atom:H lj/cut/coul/long 0.0 0.0 group spce type @atom:O @atom:H fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH # (Remember to "unfix" fShakeSPCE during minimization.) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt deleted file mode 100644 index c7aaecebbc..0000000000 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/nanotube+water/moltemplate_files/watmw.lt +++ /dev/null @@ -1,54 +0,0 @@ -# This file stores LAMMPS data for the "mW" water model. -# (Molinero, V. and Moore, E.B., J. Phys. Chem. B 2009, 113, 4008-4016) -# -# In this model, each water molecule is represented by a single "mW" particle. -# These particles interact with their neighbors via 3-body Stillinger-Weber -# forces whose parameters are tuned to mimic directional hydrogen-bonding -# in liquid water (as well as hexagonal ice, type II ice, and -# low-density super-cooled liquid/amorphous water phases). - -WatMW { - write("Data Atoms") { - $atom:mW $mol:. @atom:mW 0.0 0.0 0.0 0.0 - } - - write_once("Data Masses") { - @atom:mW 18.02 - } - - write_once("system.in.sw") { - mW mW mW 6.189 2.3925 1.8 23.15 1.2 -0.333333333 7.049556277 0.602224558 4 0 0 - } - - write_once("In Init") { - # -- Default styles for "WatMW" -- - units real - pair_style sw - } - - write_once("In Settings") { - # --Now indicate which atom type(s) are simulated using the "sw" pair style - # -- In this case only one of the atom types is used (the mW water "atom"). - - pair_coeff * * sw system.in.sw mW NULL NULL NULL - - # -- Unfortunately LAMMPS itself does not understand molemlate syntax, so - # -- the atoms are identified by order in the list, not by name. (The "mW" - # -- refers to to an identifier in the system.in.sw file, not watmw.lt.) - # -- This command says that the first atom type corresponds to the "mW" - # -- atom in system.in.sw, and to ignore the remaining three atom types - # -- (correspond to the CH2, CH3, CH4 atom types defined in trappe1998.lt. - # -- We don't want to use the "sw" force field for interactions involving - # -- these atom types, so we put "NULL" there.) - # -- Note: For this to work, you should probably run moltemplate this way: - # -- moltemplate.sh -a "@atom:WatMW/mW 1" system.lt - # -- This assigns the atom type named @atom:WatMW/mW to 1 (the first atom) - } - - # -- optional -- - - write_once("In Settings") { - group WatMW type @atom:mW #(Atoms of this type belong to the "WatMW" group) - } - -} # WatMW diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt index a3e3ed620e..e345be951d 100644 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/README_visualize.txt @@ -60,8 +60,8 @@ d) Try entering these commands: It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} + pbc wrap -compound res -all -shiftcenterrel {-0.05 0.14 -0.05} + pbc box -shiftcenterrel {-0.05 0.14 -0.05} -width 0.5 -style tubes Distances are measured in units of box-length fractions, not Angstroms. diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/images/waterSPCE+Na+Cl_t=0.jpg 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b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt index 8d36341253..ff52a7db97 100644 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/ions.lt @@ -1,5 +1,57 @@ # We define two molecule classes to represent Na+ and Cl- ions, respectively. -# This may seem like overkill since they both only consist of one atom each. +# They both contain only one atom. + +# In moltemplate each molecule type is stored in a file whose format mimics the +# format of a LAMMPS "data" file, with "Atoms", "Bonds", and "Angles" sections. +# Once defined, these molecules may be copied and moved to build larger systems. + + +NaIon { + + # ---- Definition of "NaIon" ---- + + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Na $mol @atom:Na 1.0 0.00000 0.00000 0.000000 + } + + write_once("Data Masses") { + @atom:Na 22.9898 + } + + write_once("In Settings") { + pair_coeff @atom:Na @atom:Na 0.3526418 1.079769246386 + } + # (explanation: http://lammps.sandia.gov/doc/pair_charmm.html) + +} # NaIon + + + + +ClIon { + + # ---- Definition of "ClIon" ---- + + # AtomID MolID AtomType charge X Y Z + write("Data Atoms") { + $atom:Cl $mol @atom:Cl -1.0 0.00000 0.00000 0.000000 + } + + write_once("Data Masses") { + @atom:Cl 35.453 + } + + write_once("In Settings") { + pair_coeff @atom:Cl @atom:Cl 0.0127850 2.711 + } + # (explanation: http://lammps.sandia.gov/doc/pair_charmm.html) + +} # ClIon + + + + # Note: Monovalent ion parameters for Ewald and SPC/E water @@ -7,61 +59,10 @@ # These Lennard Jones parameters match the parameters for ions # in SPC/E water in the "frcmod.ionsjc_spce" file distributed # with Amber (the 2010 version). - - -NaIon { - - # The epsilong & sigma parameters from that paper were 0.3526418 & 1.212. - # However sigma must be divided by 2^(1/6), because they use the alternate - # Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and - # pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6) - # (Note: This change does not effect the epsilon parameter.) - - write_once("In Settings") { - pair_coeff @atom:Na @atom:Na lj/charmm/coul/long 0.3526418 1.079769246386 - } - - write_once("Data Masses") { - @atom:Na 22.9898 - } - - # assumes "full" atom style - write("Data Atoms") { - $atom:Na $mol @atom:Na 1.0 0.00000 0.00000 0.000000 - } -} # NaIon - - -ClIon { - write_once("In Settings") { - pair_coeff @atom:Cl @atom:Cl lj/charmm/coul/long 0.0127850 2.711 - } - - write_once("Data Masses") { - @atom:Cl 35.453 - } - - # assumes "full" atom style - write("Data Atoms") { - $atom:Cl $mol @atom:Cl -1.0 0.00000 0.00000 0.000000 - } -} # ClIon - - -write_once("In Init") { - # -- Default styles for ions -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - kspace_style pppm 0.0001 - pair_modify mix arithmetic -} - -# Optional: Define a group named "ions" consisting of either Na or Cl ions. -write_once("In Settings") { - group ionNa type @atom:NaIon/Na @atom:NaIon/Na - group ionCl type @atom:ClIon/Cl @atom:ClIon/Cl - group ions type @atom:NaIon/Na @atom:ClIon/Cl -} +# +# The epsilong & sigma parameters from that paper were 0.3526418 & 1.212. +# However sigma must be divided by 2^(1/6), because they use the alternate +# Lennard-Jones convention: U(r)=epsilon*((s/r)^12 - 2*(s/r)^6), and +# pair_style lj/charmm/coul/long uses U(r)=4*epsilon*((s/r)^12 - (s/r)^6) +# (Note: This change does not effect the epsilon parameter.) diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt index 019911c19b..db5e7df3b3 100644 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/spce.lt @@ -1,51 +1,113 @@ +# In moltemplate each molecule type is stored in a file whose format mimics the +# format of a LAMMPS "data" file, with "Atoms", "Bonds", and "Angles" sections. +# Once defined, these molecules can be copied and moved to build larger systems. +# +# "SPCE" ("extended simple point charge") is one of several popular water models +# (See Berendsen H.J.C et al., J.Phys.Chem. Vol91 pp.6269-6271,1987 for details) +# # file "spce.lt" # # H1 H2 # \ / # O + SPCE { - write_once("In Init") { - # -- Default styles (for solo "SPCE" water) -- - units real - atom_style full - # (Hybrid force fields were not necessary but are used for portability.) - pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 - bond_style hybrid harmonic - angle_style hybrid harmonic - kspace_style pppm 0.0001 - pair_modify mix arithmetic - } + # ---- Definition of the "SPCE" (water molecule type) ---- + + # The "Data Atoms" section is a list of atom attributes (type, charge, x,y,z) + # AtomID MoleculeID AtomType Charge X Y Z write("Data Atoms") { - $atom:O $mol:. @atom:O -0.8476 0.0000000 0.00000 0.000000 - $atom:H1 $mol:. @atom:H 0.4238 0.8164904 0.00000 0.5773590 - $atom:H2 $mol:. @atom:H 0.4238 -0.8164904 0.00000 0.5773590 + $atom:o $mol @atom:O -0.8476 0.0000000 0.00000 0.000000 + $atom:h1 $mol @atom:H 0.4238 0.8164904 0.00000 0.5773590 + $atom:h2 $mol @atom:H 0.4238 -0.8164904 0.00000 0.5773590 } + # Note: LAMMPS expects an integer in the 2nd column (the Molecule-ID number). + # If we put "$mol" there, moltemplate will generate this integer for you + + # A list of the bonds in the molecule: + # BondID BondType AtomID1 AtomID2 + + write("Data Bonds") { + $bond:OH1 @bond:OH $atom:o $atom:h1 + $bond:OH2 @bond:OH $atom:o $atom:h2 + } + + # A list of the angles in the molecule: + # AngleID AngleType AtomID1 AtomID2 AtomID3 + + write("Data Angles") { + $angle:HOH @angle:HOH $atom:h1 $atom:o $atom:h2 + } + + # The mass of each atom type: write_once("Data Masses") { @atom:O 15.9994 @atom:H 1.008 } - write("Data Bonds") { - $bond:OH1 @bond:OH $atom:O $atom:H1 - $bond:OH2 @bond:OH $atom:O $atom:H2 - } - write("Data Angles") { - $angle:HOH @angle:HOH $atom:H1 $atom:O $atom:H2 - } + # ---- Where to put force field parameters? ---- + # Moltemplate allows you to specify force-field parameters anywhere you want. + # Sometimes it is convenient to nest them within a molecule's definition. + # For more complicated simulations, it's convenient to define a "ForceField" + # object containing force field parameters shared by many different types of + # molecules. (Since this is a simple example, there is no need to do that.) + + # The "In Settings" section contains LAMMPS commands which typically define + # force-field parameters (eg "pair_coeff") and constraints (eg "fix shake") write_once("In Settings") { - bond_coeff @bond:OH harmonic 1000.0 1.0 - angle_coeff @angle:HOH harmonic 1000.0 109.47 - pair_coeff @atom:O @atom:O lj/charmm/coul/long 0.1553 3.166 - pair_coeff @atom:H @atom:H lj/charmm/coul/long 0.0 2.058 - group spce type @atom:O @atom:H - fix fShakeSPCE spce shake 0.0001 10 100 b @bond:OH a @angle:HOH - # (Remember to "unfix" fShakeSPCE during minimization.) + bond_coeff @bond:OH 1000.0 1.0 + # explanation: http://lammps.sandia.gov/doc/bond_harmonic.html + + angle_coeff @angle:HOH 1000.0 109.47 + # explanation: http://lammps.sandia.gov/doc/angle_harmonic.html + + pair_coeff @atom:O @atom:O 0.1553 3.166 + pair_coeff @atom:H @atom:H 0.0 2.058 + # explanation: http://lammps.sandia.gov/doc/pair_charmm.html + + # OPTIONAL: We want the water molecules to behave like rigid objects, so + # we apply the "SHAKE" constraint to the group of atoms in water molecules. + # (SHAKE is used to make bonds and angles rigid.) + + group gSPCE type @atom:O @atom:H + # explanation: http://lammps.sandia.gov/doc/group.html + + fix fShakeSPCE gSPCE shake 0.0001 10 100 b @bond:OH a @angle:HOH + # explanation: http://lammps.sandia.gov/doc/fix_shake.html + # (Remember to "unfix" fSHAKE during minimization.) + + } + + # LAMMPS requires that some commands must be issued in a certain order. + # (IE. You must inform LAMMPS the kind of simulation you wish to run + # before supplying LAMMPS with numeric parameters for that simulation.) + # The "In Init" section is where you put commands which must be run before + # all other commands in the simulation (such as the commands in "In Settings") + + write_once("In Init") { + + units real + # explanation: http://lammps.sandia.gov/doc/units.html + + # Specify the attributes of the particles in our system (eg. "full") + atom_style full + # explanation: http://lammps.sandia.gov/doc/atom_style.html + + # Specify the kinds of formulas we want to use to calculate + # the forces in our system (ie. force-field "styles") + bond_style harmonic + angle_style harmonic + pair_style lj/charmm/coul/long 9.0 10.0 10.0 + pair_modify mix arithmetic + # explanation: http://lammps.sandia.gov/doc/pair_modify.html + kspace_style pppm 0.0001 + # explanation: http://lammps.sandia.gov/doc/kspace_style.html } } # end of definition of "SPCE" water molecule type diff --git a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt index af38795022..284d042d73 100644 --- a/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt +++ b/tools/moltemplate/examples/all_atom/force_field_explicit_parameters/waterSPCE+Na+Cl/moltemplate_files/system.lt @@ -1,6 +1,4 @@ -import "spce.lt" # <- This defines the SPCE water molecule. This file is - # located in the "force_fields" subdirectory - # distributed with moltemplate +import "spce.lt" # <- This defines the SPCE water molecule. import "ions.lt" # <- This defines the ions "NaIon" and "ClIon". @@ -16,8 +14,8 @@ write_once("Data Boundary") { # spacing 3.45 Angstroms. (The pressure must be equilibrated later.) wat = new SPCE [10].move(0.00, 0.00, 3.45) - [10].move(0.00, 3.45, 0.00) - [10].move(3.45, 0.00, 0.00) + [10].move(0.00, 3.45, 0.01) + [10].move(3.45, 0.01, 0.01) # We now create a 2x2x2 lattice of Na+ and Cl- ions: @@ -30,14 +28,16 @@ cl = new ClIon [2].move(0,0,17.25) [2].move(0,17.25,0) [2].move(17.25,0,0) -na[*][*][*].move(5.175,5.175,5.6) -cl[*][*][*].move(12.075,12.075,12.5) +na[*][*][*].move(5,5,5) +cl[*][*][*].move(12,12,12) -# (The (5.175,5.175,5.175) and (12.075,12.075,12.075) translational shifts +# (The (5,5,5) and (12,12,12) translational shifts # prevent the Na and Cl ions from overlapping # with the water molecules or each other.) + + # Comment: Fortunately the ions and the water in this example share the # same force-field styles (so their was no need to use "hybrid" styles). # If this were not the case, you might need to add something like this. diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt new file mode 100644 index 0000000000..b2996dab29 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README.txt @@ -0,0 +1,11 @@ +This is an example of all-atom methanol immersed in coarse grained ELBA water. +It was provided by Oscar Matus Rivas at McGill University. + + +References: +1. Orsi, Mario, Wei Ding, and Michail Palaiokostas. "Direct mixing of atomistic solutes and coarse-grained water." Journal of chemical theory and computation 10.10 (2014): 4684-4693. + +2. Orsi, Mario. "Comparative assessment of the ELBA coarse-grained model for water." Molecular Physics 112.11 (2014): 1566-1576. + +3. ELBA coarse-grained water model tutorial: +https://github.com/orsim/elba-lammps/tree/master/examples/water-bulk diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh new file mode 100644 index 0000000000..91e79124e1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_run.sh @@ -0,0 +1,20 @@ +# --- Running LAMMPS --- +# +# The file "run.in.npt" is a LAMMPS +# input script which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + +lmp_mpi -i run.in.npt # simulation at constant pressure + +# (Note: The "lmp_mpi" program is also frequently called "lmp_ubuntu", +# and has many other names depending upon how it was compiled.) + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh new file mode 100755 index 0000000000..20d5eac231 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/README_setup.sh @@ -0,0 +1,28 @@ + +# Create the coordinates of the atoms using PACKMOL +cd packmol_files + + packmol < input.packmol + mv -f system.xyz ../moltemplate_files/ + +cd .. + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + moltemplate.sh -atomstyle "hybrid sphere dipole molecular" \ + -xyz system.xyz system.lt + + + # This will generate various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. 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b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt new file mode 100644 index 0000000000..e5a35fbfd9 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/elba.lt @@ -0,0 +1,39 @@ + +ElbaFF { + + write_once("Data Masses") { + @atom:W 18.0153 # Water + } + + write_once("In Settings") { + pair_coeff @atom:W @atom:W lj/sf/dipole/sf 0.55 3.05 + } + + # select the LAMMPS force field styles and other settings we will need + write_once("In Init") { + units real + atom_style hybrid sphere dipole molecular + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid harmonic + pair_style hybrid lj/sf/dipole/sf 12.0 lj/charmm/coul/long 11.0 12.0 + kspace_style pppm/cg 1.0e-5 + pair_modify mix arithmetic + special_bonds amber + } + +} # end of definition of "ElbaFF" + + +ElbaWater inherits ElbaFF { + + # atom-ID atom-Type x y z diameter density q mux muy muz molecule-ID + write("Data Atoms") { + $atom:id1 @atom:W 0.0 0.0 0.0 4.080749 0.5063179 0.0 0.541 0.0 0.0 $mol:. + } + + write_once("In Settings") { + group gElbaWater type @atom:W + } + +} # end of definition of "ElbaWater" diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt new file mode 100644 index 0000000000..1d556ab13b --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/methanol.lt @@ -0,0 +1,84 @@ +# This version of the methanol molecule uses the GAFF force +# field. (BCC) Charges were assigned using AmberTools + +Methanol { + + write_once("In Settings") { + pair_coeff @atom:type1 @atom:type1 lj/charmm/coul/long 0.2104000002486992 3.066473387458142 0.2104000002486992 3.066473387458142 + pair_coeff @atom:type2 @atom:type2 lj/charmm/coul/long 0.10939999991572773 3.399669508450741 0.10939999991572773 3.399669508450741 + pair_coeff @atom:type3 @atom:type3 lj/charmm/coul/long 0.01570000009846142 2.4713530426421655 0.01570000009846142 2.4713530426421655 + pair_coeff @atom:type4 @atom:type4 lj/charmm/coul/long 0.0 0.0 0.0 0.0 + } + + write_once("In Settings") { + bond_coeff @bond:type1 harmonic 316.7 1.4233 + bond_coeff @bond:type2 harmonic 371.4 0.973 + bond_coeff @bond:type3 harmonic 330.6 1.0969 + } + + write_once("In Settings") { + angle_coeff @angle:type1 harmonic 50.93 110.260047369346 + angle_coeff @angle:type2 harmonic 47.38 107.26004608361897 + angle_coeff @angle:type3 harmonic 39.24 108.46004659790978 + } + + write_once("In Settings") { + dihedral_coeff @dihedral:type1 harmonic 0.166666667 1 3 + } + + + ### DATA sections + + + write_once("Data Masses") { + @atom:type1 16.0 + @atom:type2 12.01 + @atom:type3 1.008 + @atom:type4 1.008 + } + + + # NOTE: This molecule uses atom_style hybrid sphere dipole molecular + # (This is the same atom_style used by ELBA.) Hence the extra + # columns for "diam", "mux", "muy", "muz" are not relevant + # for this molecule and can be ignored. + + write("Data Atoms") { + # atom-ID atom-Type x y z diam dens q mux muy muz molecule-ID + $atom:id1 @atom:type1 0.708 0.0 0.0 0.0 16.0 -0.598800 0.0 0.0 0.0 $mol:id0 + $atom:id2 @atom:type2 -0.708 0.0 0.0 0.0 12.01 0.116700 0.0 0.0 0.0 $mol:id0 + $atom:id3 @atom:type3 -1.073 -0.769 0.685 0.0 1.008 0.028700 0.0 0.0 0.0 $mol:id0 + $atom:id4 @atom:type3 -1.073 -0.195 -1.011 0.0 1.008 0.028700 0.0 0.0 0.0 $mol:id0 + $atom:id5 @atom:type3 -1.063 0.979 0.331 0.0 1.008 0.028700 0.0 0.0 0.0 $mol:id0 + $atom:id6 @atom:type4 0.994 -0.88 -0.298 0.0 1.008 0.396000 0.0 0.0 0.0 $mol:id0 + } + + write("Data Bonds") { + $bond:id1 @bond:type2 $atom:id1 $atom:id6 + $bond:id2 @bond:type3 $atom:id2 $atom:id3 + $bond:id3 @bond:type3 $atom:id2 $atom:id4 + $bond:id4 @bond:type3 $atom:id2 $atom:id5 + $bond:id5 @bond:type1 $atom:id1 $atom:id2 + } + + write("Data Angles") { + $angle:id1 @angle:type1 $atom:id1 $atom:id2 $atom:id3 + $angle:id2 @angle:type1 $atom:id1 $atom:id2 $atom:id4 + $angle:id3 @angle:type1 $atom:id1 $atom:id2 $atom:id5 + $angle:id4 @angle:type2 $atom:id2 $atom:id1 $atom:id6 + $angle:id5 @angle:type3 $atom:id3 $atom:id2 $atom:id4 + $angle:id6 @angle:type3 $atom:id3 $atom:id2 $atom:id5 + $angle:id7 @angle:type3 $atom:id4 $atom:id2 $atom:id5 + } + + write("Data Dihedrals") { + $dihedral:id1 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id3 + $dihedral:id2 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id4 + $dihedral:id3 @dihedral:type1 $atom:id6 $atom:id1 $atom:id2 $atom:id5 + } + + write_once("In Settings") { + group gMethanol type @atom:type1 @atom:type2 @atom:type3 @atom:type4 + } + +} # end of "Methanol" type definition diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt new file mode 100644 index 0000000000..1a077a92f1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/moltemplate_files/system.lt @@ -0,0 +1,29 @@ +import "methanol.lt" + +import "elba.lt" + +write_once("Data Boundary") { + -15.5 15.5 xlo xhi + -15.5 15.5 ylo yhi + -15.5 15.5 zlo zhi +} + +solute = new Methanol [1] + +solvent = new ElbaWater [1000] + +# Lorentz-Berthelot mixing +write_once("In Settings") { + pair_coeff @atom:Methanol/type1 @atom:Methanol/type2 lj/charmm/coul/long 0.151716 3.233071 0.151716 3.233071 + pair_coeff @atom:Methanol/type1 @atom:Methanol/type3 lj/charmm/coul/long 0.057474 2.768913 0.057474 2.768913 + pair_coeff @atom:Methanol/type1 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.533237 0.000000 1.533237 + pair_coeff @atom:Methanol/type1 @atom:ElbaFF/W lj/sf/dipole/sf 0.340176 3.058237 + pair_coeff @atom:Methanol/type2 @atom:Methanol/type3 lj/charmm/coul/long 0.041444 2.935511 0.041444 2.935511 + pair_coeff @atom:Methanol/type2 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.699835 0.000000 1.699835 + pair_coeff @atom:Methanol/type2 @atom:ElbaFF/W lj/sf/dipole/sf 0.245296 3.224835 + pair_coeff @atom:Methanol/type3 @atom:Methanol/type4 lj/charmm/coul/long 0.000000 1.235677 0.000000 1.235677 + pair_coeff @atom:Methanol/type3 @atom:ElbaFF/W lj/sf/dipole/sf 0.092925 2.760677 + pair_coeff @atom:Methanol/type4 @atom:ElbaFF/W lj/sf/dipole/sf 0.000000 1.525000 +} + +} diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt new file mode 100644 index 0000000000..3d310d44d3 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/README.txt @@ -0,0 +1,12 @@ +Packmol is a program that generates non-overlapping atomic coordinates for +mixtures of molecules. + +Usage: + + packmol < input.packmol + +Ouput: + + system.xyz + +(a file containing the coordinates of all of the molecules packed together.) diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz new file mode 100644 index 0000000000..fc495c0564 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/coord.xyz @@ -0,0 +1,1008 @@ + 1006 + Built with Packmol + O 1.077217 0.144250 0.048817 + C -0.338583 0.144250 0.048817 + H -0.703883 -0.624750 0.734017 + H -0.703783 -0.050450 -0.962483 + H -0.693883 1.122850 0.380017 + H 1.362917 -0.736150 -0.249183 + OW -1.412297 -7.446504 10.904602 + OW 4.452292 7.235571 -6.250955 + OW -6.020558 -4.280954 1.868432 + OW -5.179618 11.632347 -13.999700 + OW 3.301355 8.558586 5.180801 + OW -12.174570 -4.025488 11.826522 + OW -12.212121 7.659684 7.004107 + OW 12.507397 4.123302 -9.139812 + OW -4.390714 -13.339157 -13.935723 + OW -2.347127 -13.464377 -11.186378 + OW -0.390430 -4.494023 -0.873365 + OW 12.653213 11.245608 -10.879975 + OW 10.928733 -0.256067 -13.979839 + OW 3.113899 10.464514 7.381244 + OW 6.444145 7.878126 9.347764 + OW 13.995822 10.713223 -2.070525 + OW -5.824617 -5.506497 5.519803 + OW 13.421557 7.738992 -11.788954 + OW 6.168350 10.067253 -13.538591 + OW -0.045394 -7.883676 -11.050038 + OW -3.936470 2.908840 -9.461076 + OW -4.549773 13.172554 -11.300363 + OW -5.580400 2.956314 4.820040 + OW 11.434233 -11.982027 13.827720 + OW 7.091228 7.641158 6.689051 + OW -1.871254 8.389547 -14.001775 + OW 2.119354 4.690267 5.686549 + OW -3.541398 -12.042127 -0.197612 + OW 6.900566 8.166603 -0.762935 + OW -2.817436 -12.543902 -4.403389 + OW 11.377874 11.322904 6.601112 + OW -12.836109 -1.875201 8.127625 + OW 5.672028 12.401154 -8.459143 + OW 7.430035 3.240706 -1.450096 + OW -10.038995 -2.292621 -7.235657 + OW -0.218358 -14.000125 -13.132499 + OW 6.332077 8.585353 -11.008466 + OW 10.567812 12.324117 12.601731 + OW 2.132468 -10.209125 -5.560252 + OW 6.914302 3.158258 -5.462909 + OW 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-5.121617 + OW 11.791809 -5.933214 7.596812 + OW 7.815492 1.001428 -9.412914 + OW -13.535245 -11.141362 0.465505 diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz new file mode 100644 index 0000000000..3ed22d1fad --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/elba_water.xyz @@ -0,0 +1,4 @@ +1 + + OW 0.000000 0.000000 0.000000 + diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol new file mode 100644 index 0000000000..9c640263d9 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/input.packmol @@ -0,0 +1,17 @@ +tolerance 2.5 +filetype xyz +output system.xyz + +# Methanol +structure methanol.xyz + number 1 + center + fixed 0. 0. 0. 0. 0. 0. +end structure + +# ELBA Solvent +structure elba_water.xyz + number 1000 + inside box -14.0 -14.0 -14.0 14.0 14.0 14.0 +end structure + diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz new file mode 100644 index 0000000000..b06d93fa5f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/packmol_files/methanol.xyz @@ -0,0 +1,8 @@ +6 + +O 0.70790 0.00000 0.00000 +C -0.70790 0.00000 0.00000 +H -1.07320 -0.76900 0.68520 +H -1.07310 -0.19470 -1.01130 +H -1.06320 0.97860 0.33120 +H 0.99360 -0.88040 -0.29800 diff --git a/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt new file mode 100644 index 0000000000..ad8076d7fd --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ELBAwater+methanol/run.in.npt @@ -0,0 +1,54 @@ +# PREREQUISITES: +# +# You must use moltemplate.sh (& packmol?) to create 3 files: +# system.data system.in.init system.in.settings +# +# See "README_setup.sh" for instructions how to use moltemplate.sh +# Note: This input script file only covers equilibration of the system. +# +# ------------------------------- Initialization Section -------------------- + +include "system.in.init" + +# ------------------------------- Atom Definition Section ------------------- + +read_data "system.data" + +# ------------------------------- Settings Section -------------------------- + +include "system.in.settings" + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + +# (Groups "gElbaWater" and "gMethanol" are defined in "system.in.settings" +# Rename them to "gSolvent" and "gSolute") +group gSolvent union gElbaWater gElbaWater +group gSolute union gMethanol gMethanol + +# Randomize the direction of the solvent dipoles +set group gSolvent dipole/random 9876 0.541 + +velocity all create 298.0 9876 + +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +timestep 2.0 + +fix 1 gSolute nve # integrate gSolute +fix 2 gSolvent nve/sphere update dipole # integrate gSolvent +fix 3 gSolute langevin 298.0 298.0 1000 9876 # thermostat gSolute +fix 4 gSolvent langevin 298.0 298.0 1000 9876 omega yes zero yes # thermostat gSolvent +fix 5 all press/berendsen iso 1.0 1.0 1000 modulus 21740 # barostat +fix 6 all momentum 500 linear 1 1 1 +fix 7 gSolute shake 1.0e-6 100 0 m 1.0 + +dump 1 all custom 1000 traj_nvt.lammpstrj id mol type x y z mux muy muz ix iy iz + +thermo_style custom step temp etotal pe epair press +thermo_modify norm yes flush yes +thermo 100 + +run 10000 diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt new file mode 100644 index 0000000000..c61369a225 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/README.txt @@ -0,0 +1,8 @@ +You can use packmol to create a file containing the atomic coordinates +for a system of coarse-grained lipids mixed with water using this command: + +If it takes too long for packmol to run, try lowering the tolerance. +(tolerance 2.0 should work) + +packmol < mix_lipids+water.inp + diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz new file mode 100644 index 0000000000..7caffdc159 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/dopc.xyz @@ -0,0 +1,14 @@ +12 + DOPC +Q0 0.596 0.518 2.453 +Qa 0.413 0.591 2.167 +Na 0.525 0.626 1.829 +Na 0.749 0.434 1.795 +C1 0.428 0.686 1.448 +C3 0.395 0.491 1.197 +C1 0.389 0.575 0.899 +C1 0.423 0.497 0.555 +C1 0.944 0.505 1.503 +C3 0.906 0.476 1.192 +C1 0.899 0.567 0.905 +C1 0.921 0.637 0.557 diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp new file mode 100644 index 0000000000..9e1388a137 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/mix_lipids+water.inp @@ -0,0 +1,35 @@ +# +# A mixture of coarse-grained (martini) DPPC (lipid) and water. +# + +# All the atoms from diferent molecules will be separated at least 3.0 +# Anstroms at the solution. + +tolerance 3.0 # minimal distance between atoms in different molecules + # (you should also consider changing the "discale" + # parameter. I think discale=1.0 by default.) + +seed 12345 # seed for random number generator + +# The file type of input and output files is XYZ + +filetype xyz + +# The name of the output file + +output system.xyz + +# DPPC (lipid) molecules and water molecules will be put in a box +# defined by the minimum coordinates x, y and z = 0 0 0. and maximum +# coordinates 100 100 100. (Box size: 100x100x100) + +structure dopc.xyz + number 300 + inside box 0.0 0.0 0.0 100.0 100.0 100.0 +end structure + +structure water.xyz + number 6000 + inside box 0.0 0.0 0.0 100.0 100.0 100.0 +end structure + diff --git a/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz new file mode 100644 index 0000000000..84fe1f74c2 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/MARTINI_examples/DOPC_bilayer_example/packmol_files/water.xyz @@ -0,0 +1,3 @@ +1 + water +W 0 0 0 diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt index aad330df20..e177c136e3 100644 --- a/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_heteropolymer/moltemplate_files/forcefield.lt @@ -1,8 +1,11 @@ -# The "HPForceField" is a force-field environment object containing -# force-field data, atomic masses, and bond rules. -# Later, when we define molecules (such as "H" and "P"), we can inherit -# atom types and bond-rules from this force-field. This will automatically -# assign bonds and angular interactions according to atom (and bond) type. +# Define a "ForceField" object. +# A force field in moltemplate is any object containing mostly pair_coeff, +# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type", +# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges") +# information. Later, when we define molecules (such as "H" and "P"), we can +# borrow these atom types, bond-rules and force field parameters. This way, +# bonds and angular interactions are generated automatically according to +# atom (and bond) type. # (You can also assign charge by atom type. However in this example I assigned # charge to each atom manually (not by type). The OPLSAA examples in the # "all_atoms" directory demonstrate how to assign charge by atom type.) @@ -11,6 +14,31 @@ HPForceField { + # LAMMPS supports a large number of "styles" (ie. equations for calculating + # forces between particles). At some point, we must eventually select the + # formulas we want to use. This can be done anywhere, but we might as + # well specify that now. Later on we will specify the parameters + # which go into these equations. + + write_once("In Init") { + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style charmm + pair_style lj/cut 11.0 + + # If charges are needed, (assuming biopolymers), try one of: + #dielectric 80.0 + #pair_style lj/cut/coul/debye 0.1 11.0 + # or (for short distances, below a couple nm) + #pair_style lj/charmm/coul/charmm/implicit 9.0 11.0 + + pair_modify mix arithmetic + special_bonds lj 0.0 0.0 0.0 + } + + # There are 3 atom types: write_once("Data Masses") { @@ -22,16 +50,17 @@ HPForceField { # 2-body (non-bonded) interactions: # # Uij(r) = 4*eps_ij * ( (sig_ij/r)^12 - (sig_ij/r)^6 ) + # (for details see http://lammps.sandia.gov/doc/pair_lj.html) # # Hydrophobic side-chain (R) atoms are attractive (large epsilon parameter). # Polar side-chains and backbone atoms are not attractive (small epsilon). # - # i j pairstylename eps sig + # i j eps sig # write_once("In Settings") { - pair_coeff @atom:CA @atom:CA lj/cut 0.10 2.0 - pair_coeff @atom:HR @atom:HR lj/cut 2.50 3.6 - pair_coeff @atom:PR @atom:PR lj/cut 0.10 3.6 + pair_coeff @atom:CA @atom:CA 0.10 2.0 + pair_coeff @atom:HR @atom:HR 2.50 3.6 + pair_coeff @atom:PR @atom:PR 0.10 3.6 } # (By default, interactions between different AtomTypes use "arithmetic"rules: @@ -50,15 +79,16 @@ HPForceField { # 2-body (bonded) interactions: # # Ubond(r) = (k/2)*(r-0)^2 + # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html) # # The corresponding command is: # - # bond_coeff bondType bondstylename k r0 + # bond_coeff bondType k r0 # write_once("In Settings") { - bond_coeff @bond:Sidechain harmonic 30.0 3.4 - bond_coeff @bond:Backbone harmonic 30.0 3.7 + bond_coeff @bond:Sidechain 30.0 3.4 + bond_coeff @bond:Backbone 30.0 3.7 } @@ -83,14 +113,15 @@ HPForceField { # # Uangle(theta) = (k/2)*(theta-theta0)^2 # (k in kcal/mol/rad^2, theta0 in degrees) + # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) # # The corresponding command is: # - # angle_coeff angleType anglestylename k theta0 + # angle_coeff angleType k theta0 write_once("In Settings") { - angle_coeff @angle:Backbone harmonic 30.00 114 - angle_coeff @angle:Sidechain harmonic 30.00 123 + angle_coeff @angle:Backbone 30.00 114 + angle_coeff @angle:Sidechain 30.00 123 } @@ -100,40 +131,16 @@ HPForceField { # Udihedral(phi) = K * (1 + cos(n*phi - d)) # # The d parameter is in degrees, K is in kcal/mol/rad^2. + # (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html) # # The corresponding command is - # dihedral_coeff dihedralType dihedralstylename K n d w (ignore "w") + # dihedral_coeff dihedralType K n d w (ignore "w") write_once("In Settings") { - dihedral_coeff @dihedral:CCCC charmm -0.5 1 -180 0.0 - dihedral_coeff @dihedral:RCCR charmm -1.5 1 -180 0.0 + dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0 + dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0 } # write_once("In Settings") - # LAMMPS supports a large number of force-field styles. We must select - # which ones we need. This information belongs in the "In Init" section. - # (Hybrid styles used for portability. These choices can be overridden later.) - - write_once("In Init") { - # -- Default styles for "2bead" -- - # (Hybrid force fields were not necessary but are used for portability.) - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid charmm - pair_style hybrid lj/cut 11.0 - - # If charges are needed, (assuming biopolymers), try one of: - #dielectric 80.0 - #pair_style hybrid lj/cut/coul/debye 0.1 11.0 - # or (for short distances, below a couple nm) - #pair_style hybrid lj/charmm/coul/charmm/implicit 9.0 11.0 - - pair_modify mix arithmetic - special_bonds lj 0.0 0.0 0.0 - } - - } # HPForceField diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt new file mode 100644 index 0000000000..eca0a1b7f4 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README.txt @@ -0,0 +1,17 @@ + +This directory contains an example of a couarse-grained (vaguely protein-like) +heteropolymer consisting of 14 residues, each of which has 2 atoms +(one backbone atom, one residue atom.) + +There are two types of residues, H and P. +The R-atom for the H residue are attracted to eachother. +All other atoms are repulsive. + +Instructions on how to build LAMMPS input files and +run a short simulation are provided in other README files. + +step 1) +README_setup.sh + +step2) +README_run.sh diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh new file mode 100755 index 0000000000..8bf8e27648 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_run.sh @@ -0,0 +1,20 @@ +# --- Running LAMMPS --- +# -- Prerequisites: -- +# The "run.in.nvt" file is a LAMMPS input script containing +# references to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.nvt + + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh new file mode 100755 index 0000000000..cf22ee0fa1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_setup.sh @@ -0,0 +1,23 @@ +# Use these commands to generate the LAMMPS input script and data file +# (and other auxilliary files): + + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh system.lt + + # This will generate various files with names ending in *.in* and *.data. + # These files are the input files directly read by LAMMPS. Move them to + # the parent directory (or wherever you plan to run the simulation). + + mv -f system.in* system.data ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt new file mode 100644 index 0000000000..518df2c20a --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/README_visualize.txt @@ -0,0 +1,86 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.15 -0.05} + pbc box -shiftcenterrel {-0.05 -0.15 -0.05} -width 1.6 -style tubes + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/images/2bead_monomer.jpg new file mode 100644 index 0000000000000000000000000000000000000000..35af99387ec987f274dc91c837cd4a6fb23a21ee GIT binary patch literal 3784 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a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh new file mode 100755 index 0000000000..bcc5947b1f --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.sh @@ -0,0 +1,6 @@ +# Use these commands to generate the LAMMPS input script and data file +# (and other auxilliary files): +moltemplate.sh system.lt + +# This will generate various files with names ending in *.in* and *.data. + diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt new file mode 100644 index 0000000000..3d9fdab320 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/README.txt @@ -0,0 +1,19 @@ +# In this example, we construct a large molecule ("Polymer") +# from multiple smaller molecular subunits ("Monomer"). +# The "Monomer" molecule contains two atoms (type "CA", and "R") +# +# "Monomer" +# +# @R +# | +# @CA +# +# Eventually, we will connect multiple "Monomer" molecular subunits +# together to form a polymer, as shown below: +# +# @R @R +# | | +# _@CA_ _@CA_ +# ... -.@CA-' `-@CA-' ` ... +# | | +# @R @R diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt new file mode 100644 index 0000000000..8dfdf98a41 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/forcefield.lt @@ -0,0 +1,110 @@ + +# Define a "ForceField" object. +# A force field in moltemplate is any object containing mostly pair_coeff, +# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type", +# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges") +# information. Later on when we define molecule objects, we can access all +# of the atom types and force field parameters here using "inherits ForceField". +# (See "monomer.lt" for example.) + + +ForceField { + + + # LAMMPS supports a large number of "styles" (ie. equations for calculating + # forces between particles). At some point, we must eventually select the + # formulas we want to use. This can be done anywhere, but we might as + # well specify that now. Later on we will specify the parameters + # which go into these equations. + + write_once("In Init") { + # -- Styles used in "ForceField" -- + # -- (Changing these styles will change the formulas above) -- + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style charmm + pair_style lj/cut 11.0 + } + + + # There are 2 atom types: "CA" and "R" + write_once("Data Masses") { + @atom:CA 13.0 + @atom:R 50.0 + } + + # ---- 2-body (non-bonded) interactions: ---- + # U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6) + # (for details see http://lammps.sandia.gov/doc/pair_lj.html) + # atom-type atom-type epsilon sigma + + write_once("In Settings") { + # Pairwise (non-bonded) interactions: + # atomType1 atomType2 epsilon sigma + pair_coeff @atom:CA @atom:CA 0.10 2.0 + pair_coeff @atom:R @atom:R 0.50 3.6 + # (Interactions between different atoms are determined by mixing rules.) + } + + # ---- 2-body (bonded) interactions: ---- + # + # Ubond(r) = k*(r-r0)^2 + # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html) + # + write_once("In Settings") { + # bond-type k r0 + bond_coeff @bond:Sidechain 15.0 3.4 + bond_coeff @bond:Backbone 15.0 3.7 + } + + # ---- 3-body angle (hinge) interactions: ---- + + # Rules for determining 3-body (angle) interactions by atom & bond type: + # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 + + write_once("Data Angles By Type") { + @angle:Backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* + @angle:Sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* + } + + # Force-field parameters for 3-body (angle) interactions: + # + # Uangle(theta) = k*(theta-theta0)^2 + # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) + # + write_once("In Settings") { + # angle-type k theta0 + angle_coeff @angle:Backbone 30.00 114 + angle_coeff @angle:Sidechain 30.00 132 + } + + # ---- 4-body dihedral interactions ---- + + # 4-body interactions in this example are listed by atomType + # Rules for determining 4-body (dihedral) interactions by atom & bond type: + write_once("Data Dihedrals By Type") { + # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3 + @dihedral:CCCC @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* + @dihedral:RCCR @atom:R @atom:CA @atom:CA @atom:R @bond:* @bond:* @bond:* + } + + # The forumula used is: + # + # Udihedral(phi) = K * (1 + cos(n*phi - d)) + # + # The d parameter is in degrees, K is in kcal/mol/rad^2. + # (for details, see http://lammps.sandia.gov/doc/dihedral_charmm.html) + # + # The corresponding command is + # dihedral_coeff dihedralType K n d w(ignored) + + write_once("In Settings") { + dihedral_coeff @dihedral:CCCC -0.5 1 -180 0.0 + dihedral_coeff @dihedral:RCCR -1.5 1 -180 0.0 + } + +} # "ForceField" + + diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt new file mode 100644 index 0000000000..286eb12ff4 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/monomer.lt @@ -0,0 +1,20 @@ +import "forcefield.lt" # contains force-field parameters + +Monomer inherits ForceField { + + write("Data Atoms") { + # atomId molId atomType charge x y z + $atom:ca $mol:... @atom:CA 0.0 0.000 1.0000 0.0000000 + $atom:r $mol:... @atom:R 0.0 0.000 4.4000 0.0000000 + } + write("Data Bonds") { + # bond-id bond-type atom-id1 atom-id2 + $bond:cr @bond:Sidechain $atom:ca $atom:r + } +} + + + +# NOTE: The "..." in "$mol:..." tells moltemplate that this molecule is part +# of a larger molecule, and to use the larger parent object's +# molecule id number as it's own. diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt new file mode 100644 index 0000000000..5ca8eb03e9 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/polymer.lt @@ -0,0 +1,27 @@ +import "monomer.lt" # <-- defines "Monomer" and "ForceField" + +Polymer inherits ForceField { + + # The next line is optional + create_var {$mol} # force all monomers to share the same molecule-ID + + # Now create some monomers + + mon1 = new Monomer + mon2 = new Monomer.rot(180.0, 1,0,0).move(3.2,0,0) + mon3 = new Monomer.move(6.4,0,0) + mon4 = new Monomer.rot(180.0, 1,0,0).move(9.6,0,0) + mon5 = new Monomer.move(12.8,0,0) + mon6 = new Monomer.rot(180.0, 1,0,0).move(16.0,0,0) + mon7 = new Monomer.move(19.2,0,0) + + # Now, link the monomers together this way: + write("Data Bonds") { + $bond:backbone1 @bond:Backbone $atom:mon1/ca $atom:mon2/ca + $bond:backbone2 @bond:Backbone $atom:mon2/ca $atom:mon3/ca + $bond:backbone3 @bond:Backbone $atom:mon3/ca $atom:mon4/ca + $bond:backbone4 @bond:Backbone $atom:mon4/ca $atom:mon5/ca + $bond:backbone5 @bond:Backbone $atom:mon5/ca $atom:mon6/ca + $bond:backbone6 @bond:Backbone $atom:mon6/ca $atom:mon7/ca + } +} diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt new file mode 100644 index 0000000000..480f8c0216 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/moltemplate_files/system.lt @@ -0,0 +1,29 @@ +import "polymer.lt" + + +# Specify the periodic boundary conditions: +write_once("Data Boundary") { + 0 90.0 xlo xhi + 0 90.0 ylo yhi + 0 90.0 zlo zhi +} + +# Create 27 polymers in a rectangular grid + +polymers = new Polymer [3].move(0, 0, 30.0) + [3].move(0, 30.0, 0) + [3].move(30.0, 0, 0) + + + +# ------------ Optional: ------------ +# Now (for fun) shift some of the polymers +# in the x direction by a distance of 20.0 +# Suppose we want to move the middle slice +# (which has constant Z). We do that this way: +# polymers[1][*][*].move(20,0,0) +# more examples: +# polymers[*][1][*].move(0,0,20) +# polymers[*][*][1].move(0,20,0) + + diff --git a/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt new file mode 100644 index 0000000000..e9fdbf41fd --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_2bead_polymer/run.in.nvt @@ -0,0 +1,32 @@ +# -- Init Section -- + +include system.in.init + +# -- Atom Definition Section -- + +read_data system.data + +# -- Settings Section -- + +include system.in.settings + +# -- Run Section -- + + +timestep 2.0 +dump 1 all custom 5000 traj_nvt.lammpstrj id mol type x y z ix iy iz + +# To use Langevin dynamics in LAMMPS you need both "fix langevin" and "fix nve". +# (See http://lammps.sandia.gov/doc/fix_langevin.html for details.) + +fix fxlan all langevin 300.0 300.0 5000.0 48279 +fix fxnve all nve + + +thermo_style custom step temp pe etotal press vol epair ebond eangle edihed +thermo 1000 # time interval for printing out "thermo" data + +run 40000000 + +write_data system_after_nvt.data + diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt index a8a35339f5..88c1f6e322 100644 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/monomer.lt @@ -10,7 +10,10 @@ # ---------------------------------------------------------------------- -Monomer { +import "polymer_forcefield.lt" # contains force-field parameters + + +Monomer inherits ForceField { # atom-id mol-id atom-type charge x y z @@ -24,88 +27,14 @@ Monomer { # be a part of a larger molecule, and (if so) to use the larger # parent object's molecule id number as it's own - - # atom-type mass - - write_once("Data Masses") { - @atom:CA 13.0 - @atom:R 50.0 - } - - # atom-type atom-type epsilon sigma - - write_once("In Settings") { - pair_coeff @atom:CA @atom:CA 0.05 2.0 - pair_coeff @atom:R @atom:R 0.50 2.0 - } - # bond-id bond-type atom-id1 atom-id2 write("Data Bonds") { $bond:CR1 @bond:sidechain $atom:CA $atom:R1 $bond:CR2 @bond:sidechain $atom:CA $atom:R2 } - - write_once("In Settings") { - # bond-type k r0 - bond_coeff @bond:sidechain 30.0 1.2 - bond_coeff @bond:bb 30.0 2.0 # "bb" shorthand for "backbone" - } - - # For a compound molecule consisting of smaller building blocks (such as a - # polymer built from monomers), it is tedious to explicitly list all of the - # angles, dihedrals in the entire molecule. Instead, you can define rules - # for automatically generating all the angular interactions between bonded - # atoms according to their connectivity and the atom/bond type. - # Later, when you connect multiple monomers together to form a polymer, - # appropriate bond-angle forces will be applied to these atoms automatically - # (as well as dihedral and improper forces, if defined). - - # Rules for determining 3 and 4-body bonded interactions by type - - # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 - - write_once("Data Angles By Type") { - @angle:backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* - @angle:sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* - @angle:RCR @atom:R @atom:CA @atom:R @bond:* @bond:* - } - - # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer. - # The other angular interactions are between atoms in neighboring monomers.) - - - # dihedral-type AtomType1 AtomType2 AtomType3 AtomType4 bondType1 btyp2 btyp3 - - write_once("Data Dihedrals By Type") { - @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* - } - - # Parameters for these new angular interactions must be defined. (I recommend - # putting all force-field parameters (coeffs) in the "In Settings" section.) - - write_once("In Settings") { - # angle-type k theta0 - angle_coeff @angle:backbone 50.00 160 - angle_coeff @angle:sidechain 50.00 120 - angle_coeff @angle:RCR 50.00 120 - # dihedral-type K1 K2 K3 K4 - dihedral_coeff @dihedral:backbn 1.411036 -0.271016 3.145034 0.0 - } + # atom-type mass } # Monomer - - - - -# ------------------------------------------------------------------------- -# Heteropolymers: -# -# There is a similar example for heteropolymers which is distributed online -# bundled with the moltemplate software. It is named "2bead_heteropolymer", -# and it demonstrates how to share backbone (CA) atoms, bonds and angles -# (so that you don't have to define them seperately for each type of monomer). -# ------------------------------------------------------------------------- - diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt index 31a36d07ce..5eae2abe29 100644 --- a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer.lt @@ -1,9 +1,9 @@ -import "monomer.lt" +import "monomer.lt" # <-- defines "Monomer" and "ForceField" -Polymer { +Polymer inherits ForceField { create_var {$mol} # optional:force all monomers to share the same molecule-ID - # (The "Data Atoms" in Monomer must use "$mol:..." notation.) + #(The "Data Atoms" in Monomer must use "$mol:..." notation.) # Make a chain of monomers monomers = new Monomer [12].rot(180, 1,0,0).move(2.0, 0, 0) @@ -29,4 +29,4 @@ Polymer { # Angle, dihedral and improper interactions will be generated -# automatically according to the instructions in "monomer.lt" +# automatically according to the instructions in "forcefield.lt" diff --git a/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt new file mode 100644 index 0000000000..ef7efe24e4 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/abstract_translocation/moltemplate_files/polymer_forcefield.lt @@ -0,0 +1,120 @@ +# Define a "ForceField" object. +# A force field in moltemplate is any object containing mostly pair_coeff, +# bond_coeff, angle_coeff, dihedral_coeff, "Bonds By Type", "Angles By Type", +# "Dihedrals By Type", "Impropers By Type", "Data Masses" (and "In Charges") +# information. Later on when we define molecule objects, we can access all +# of the atom types and force field parameters here using "inherits ForceField". +# (See "monomer.lt" for example.) + + +ForceField { + + # LAMMPS supports a large number of "styles" (ie. equations for calculating + # forces between particles). At some point, we must eventually select the + # formulas we want to use. This can be done anywhere, but we might as + # well specify that now. Later on we will specify the parameters + # which go into these equations. + + write_once("In Init") { + # -- Styles used in "ForceField" -- + # -- (Changing these styles will change the formulas above) -- + units real + atom_style full + bond_style harmonic + angle_style harmonic + dihedral_style opls + pair_style lj/cut 11.0 + } + + + # There are 2 atom types: "CA" and "R" + + write_once("Data Masses") { + @atom:CA 13.0 + @atom:R 50.0 + } + + # ---- 2-body (non-bonded) interactions: ---- + # U(r) = 4*epsilon((sigma/r)^12 - (sigma/r)^6) + # (for details see http://lammps.sandia.gov/doc/pair_lj.html) + # atom-type atom-type epsilon sigma + + write_once("In Settings") { + pair_coeff @atom:CA @atom:CA 0.05 2.0 + pair_coeff @atom:R @atom:R 0.50 2.0 + # (Interactions between different atoms are determined by mixing rules.) + } + + # ---- 2-body (bonded) interactions: ---- + # + # Ubond(r) = k*(r-r0)^2 + # (for details see http://lammps.sandia.gov/doc/bond_harmonic.html) + # + write_once("In Settings") { + # bond-type k r0 + bond_coeff @bond:sidechain 30.0 1.2 + bond_coeff @bond:bb 30.0 2.0 # "bb" shorthand for "backbone" + } + + # For a compound molecule consisting of smaller building blocks (such as a + # polymer built from monomers), it is tedious to explicitly list all of the + # angles, dihedrals in the entire molecule. Instead, you can define rules + # for automatically generating all the angular interactions between bonded + # atoms according to their connectivity and the atom/bond type. + # Later, when you connect multiple monomers together to form a polymer, + # appropriate bond-angle forces will be applied to these atoms automatically + # (as well as dihedral and improper forces, if defined). + + # ---- 3-body angle (hinge) interactions ---- + # Rules for determining 3-body interactions by type + + # angle-type atomType1 atomType2 atomType3 bondType1 bondType2 + + write_once("Data Angles By Type") { + @angle:backbone @atom:CA @atom:CA @atom:CA @bond:* @bond:* + @angle:sidechain @atom:CA @atom:CA @atom:R @bond:* @bond:* + @angle:RCR @atom:R @atom:CA @atom:R @bond:* @bond:* + } + + # ("@angle:RCR" defines the angle between the R-C-R atoms within a monomer. + # The other angular interactions are between atoms in neighboring monomers.) + + # Force-field parameters for 3-body (angle) interactions: + # + # Uangle(theta) = k*(theta-theta0)^2 + # (for details see http://lammps.sandia.gov/doc/angle_harmonic.html) + # + write_once("In Settings") { + # angle-type k theta0 + angle_coeff @angle:backbone 50.00 160 + angle_coeff @angle:sidechain 50.00 120 + angle_coeff @angle:RCR 50.00 120 + } + + # ---- 4-body dihedral interactions ---- + + # Rules for determining 4-body (dihedral) interactions by atom & bond type: + # dihedralType atmType1 atmType2 atmType3 atmType4 bondType1 bType2 bType3 + + write_once("Data Dihedrals By Type") { + @dihedral:backbn @atom:CA @atom:CA @atom:CA @atom:CA @bond:* @bond:* @bond:* + } + # (A more realistic force field would have more dihedral and angle types) + + + # The forumula used for dihedral interactions is: + # + # Udihedral(phi) = (K1/2)*(1+cos(phi)) + (K2/2)*(1+cos(2*phi)) + + # ... (K3/2)*(1+cos(3*phi)) + (K4/2)*(1+cos(4*phi)) + # (for details, see http://lammps.sandia.gov/doc/dihedral_opls.html) + # + # The corresponding command is + + write_once("In Settings") { + # dihedral-type K1 K2 K3 K4 + dihedral_coeff @dihedral:backbn 1.411036 -0.271016 3.145034 0.0 + } + +} # "ForceField" + + diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt new file mode 100644 index 0000000000..c3c4faecb1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README.txt @@ -0,0 +1,20 @@ +# CG model of benzene where each molecule is represented as an ellipsoid +# and the intermolecular interactions are described with the Gay-Berne potential +# +# Do not expect realistic behaviour from this example. +# The long-range electrostatic interactions are missing. +# +# To build the files which LAMMPS needs, follow the instructions in +# README_setup.sh +# +# To run the simulation in LAMMPS, follow the instructions in: +# README_run.sh +# +# Finally, to view the simulation results in OVITO, follow the instructions in: +# README_visualization_OVITO.txt +# README_visualization_OVITO_ellipsoids.png +# +# +# This example was provided by Otello M. Roscion (U.Southampton) +# and Matteo Ricci(U.Bologna) Many thanks for editing and debugging +# moltemplate code to get this working! diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh new file mode 100755 index 0000000000..91e79124e1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_run.sh @@ -0,0 +1,20 @@ +# --- Running LAMMPS --- +# +# The file "run.in.npt" is a LAMMPS +# input script which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + +lmp_mpi -i run.in.npt # simulation at constant pressure + +# (Note: The "lmp_mpi" program is also frequently called "lmp_ubuntu", +# and has many other names depending upon how it was compiled.) + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh new file mode 100755 index 0000000000..3a5a6d2e67 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_setup.sh @@ -0,0 +1,19 @@ +# Create LAMMPS input files this way: +cd moltemplate_files + + # Run moltemplate with the "-allow-wildcards" and "-nocheck" arguments + # as well as a custom -atomstyle + + moltemplate.sh -atomstyle "atomid atomtype flag density x y z" system.lt \ + -allow-wildcards -nocheck + + # This will generate various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ diff --git a/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt new file mode 100644 index 0000000000..cd2498b1a1 --- /dev/null +++ b/tools/moltemplate/examples/coarse_grained/ellipsoids_CG_benzene/README_visualization_OVITO.txt @@ -0,0 +1,12 @@ +You can visualize the trajectory (dump file) with the program OVITO (www.ovito.org). You will have to define few parameters, thought. Invoke ovito using: + +ovito traj.lammpstrj + +On the right panel of ovito, under the section "LAMMPS dump" click on the button "Edit column mapping" and enter the fields as specified in the attached png file. On the same panel, tick "File contains a time series" to display the entire trajectory. + +A screenshot of these settings is available: +README_visualization_OVITO_ellipsoids.png + + +Otello M. 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a vector coordinate in your DATA file named \"' + data_settings.column_names[i_vx] + '\"\n' ' However there are no columns with this name in your DUMP file\n' ' (or the column was not in the expected place).\n' @@ -1273,6 +1275,7 @@ def main(): descr_str, misc_settings, data_settings, + dump_column_names, frame_natoms, frame_coords, frame_coords_ixiyiz, diff --git a/tools/moltemplate/moltemplate/ettree.py b/tools/moltemplate/moltemplate/ettree.py index c8d90c7e42..20353a86ef 100755 --- a/tools/moltemplate/moltemplate/ettree.py +++ b/tools/moltemplate/moltemplate/ettree.py @@ -56,7 +56,7 @@ try: iEsptAtomCoords, iEsptAtomVects, iEsptAtomType, iEsptAtomID from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ LinTransform -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from ttree import * from ttree_lex import * @@ -482,7 +482,7 @@ def WriteFiles(files_content, suffix='', write_to_stdout=True): -def main() +def main(): """ This is is a "main module" wrapper for invoking ettree.py as a stand alone program. This program: @@ -495,8 +495,8 @@ def main() """ g_program_name = 'ettree.py' - g_date_str = '2016-12-22' - g_version_str = '0.36.0' + g_date_str = '2018-6-26' + g_version_str = '0.37.0' SimpleCounter.default_n0 = 0 # counters in Espresso begin at 0, not 1 diff --git a/tools/moltemplate/moltemplate/force_fields/README.txt b/tools/moltemplate/moltemplate/force_fields/README.txt new file mode 100644 index 0000000000..d0650a0f72 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/README.txt @@ -0,0 +1,13 @@ + +If moltemplate is unable to locate an .LT file that the user has requested +(ie. using the "import" command) in the current local directory, +moltemplate will search for that file here. + +This directory contains moltemplate files (.LT files) containing common +force fields (including parameters and rules for creating bonded interactions), +as well as definitions of molecules which are frequently used (for example +SPCE water). + +The scripts used to convert these force fields are located here as well, along +with the original files containing the force field parameters (when available). + diff --git a/tools/moltemplate/moltemplate/force_fields/SDK_lipid+chol.lt b/tools/moltemplate/moltemplate/force_fields/SDK_lipid+chol.lt deleted file mode 100644 index dd54c6b697..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/SDK_lipid+chol.lt +++ /dev/null @@ -1,423 +0,0 @@ -# Autogenerated by EMC 2 LT tool v0.2 on 2017-02-28 -# -# ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units -# -# Adapted from EMC by Pieter J. in 't Veld -# Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 - -SDK { - write_once("Data Masses") { - @atom:CM 42.080400 # CM - @atom:CMD2 26.037800 # CMD2 - @atom:CT 43.088300 # CT - @atom:CT2 29.061500 # CT2 - @atom:EST1 58.036600 # EST1 - @atom:EST2 58.036600 # EST2 - @atom:GL 41.072500 # GL - @atom:NC 87.164400 # NC - @atom:NH 44.076100 # NH - @atom:PH 94.971600 # PH - @atom:PHE 94.971600 # PHE - @atom:W 54.045600 # W - @atom:C2T 43.090000 # C2T - @atom:CM2 28.050000 # CM2 - @atom:CM2R 28.050000 # CM2R - @atom:CMDB 39.060000 # CMDB - @atom:CMB 40.060000 # CMB - @atom:CMR 41.070000 # CMR - @atom:CMR5 41.070000 # CMR5 - @atom:CTB 42.080000 # CTB - @atom:CTBA 27.050000 # CTBA - @atom:CTBB 27.050000 # CTBB - @atom:OAB 30.030000 # OAB - } # end of atom masses - - # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup ----- - replace{ @atom:CM @atom:CM_bCM_aCM_dCM_iCM} - replace{ @atom:CMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2} - replace{ @atom:CT @atom:CT_bCT_aCT_dCT_iCT} - replace{ @atom:CT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2} - replace{ @atom:EST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1} - replace{ @atom:EST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2} - replace{ @atom:GL @atom:GL_bGL_aGL_dGL_iGL} - replace{ @atom:NC @atom:NC_bNC_aNC_dNC_iNC} - replace{ @atom:NH @atom:NH_bNH_aNH_dNH_iNH} - replace{ @atom:PH @atom:PH_bPH_aPH_dPH_iPH} - replace{ @atom:PHE @atom:PHE_bPHE_aPHE_dPHE_iPHE} - replace{ @atom:W @atom:W_bW_aW_dW_iW} - replace{ @atom:C2T @atom:C2T_bC2T_aC2T_dC2T_iC2T} - replace{ @atom:CM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2} - replace{ @atom:CM2R @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R} - replace{ @atom:CMDB @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB} - replace{ @atom:CMB @atom:CMB_bCMB_aCMB_dCMB_iCMB} - replace{ @atom:CMR @atom:CMR_bCMR_aCMR_dCMR_iCMR} - replace{ @atom:CMR5 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5} - replace{ @atom:CTB @atom:CTB_bCTB_aCTB_dCTB_iCTB} - replace{ @atom:CTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA} - replace{ @atom:CTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB} - replace{ @atom:OAB @atom:OAB_bOAB_aOAB_dOAB_iOAB} - # END EQUIVALENCE - - write_once("In Settings") { - # ----- Non-Bonded interactions ----- - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.420000 4.506000 # CM-CM - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.312000 4.255500 # CM-CMD2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CM-CT - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.362000 4.363500 # CM-CT2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.403000 # CM-EST1 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.403000 # CM-EST2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # CM-GL - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.400000 5.128000 # CM-NC - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.330000 4.553000 # CM-NH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.953000 # CM-PH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.953000 # CM-PHE - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:W_bW_aW_dW_iW lj12_4 0.340000 4.438500 # CM-W - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.232000 4.005000 # CMD2-CMD2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.330000 4.295000 # CMD2-CT - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.269000 4.113000 # CMD2-CT2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.440000 4.005000 # CMD2-EST1 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.440000 4.005000 # CMD2-EST2 - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.312000 4.255500 # CMD2-GL - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.350000 4.877500 # CMD2-NC - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.300000 4.302500 # CMD2-NH - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.702500 # CMD2-PH - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.702500 # CMD2-PHE - pair_coeff @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 @atom:W_bW_aW_dW_iW lj12_4 0.270000 4.188000 # CMD2-W - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.469000 4.585000 # CT-CT - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.383000 4.403000 # CT-CT2 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CT-EST1 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CT-EST2 - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CT-GL - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CT-NC - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.340000 4.925000 # CT-NH - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CT-PH - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.320000 4.992500 # CT-PHE - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CT-W - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.312000 4.221000 # CT2-CT2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CT2-EST1 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CT2-EST2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.365000 # CT2-GL - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CT2-NC - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.320000 4.410500 # CT2-NH - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CT2-PH - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.280000 4.810500 # CT2-PHE - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CT2-W - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.495000 4.300000 # EST1-EST1 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST1-EST2 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST1-GL - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST1-NC - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST1-NH - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST1-PH - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST1-PHE - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST1-W - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.495000 4.300000 # EST2-EST2 - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.470000 4.403000 # EST2-GL - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.750000 4.475000 # EST2-NC - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.850000 4.110000 # EST2-NH - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.500000 4.550000 # EST2-PH - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.500000 4.550000 # EST2-PHE - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:W_bW_aW_dW_iW lj12_4 0.820000 4.290000 # EST2-W - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.420000 4.506000 # GL-GL - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.650000 4.620000 # GL-NC - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.750000 4.190000 # GL-NH - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.300000 4.750000 # GL-PH - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 0.300000 4.750000 # GL-PHE - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:W_bW_aW_dW_iW lj12_4 0.640000 4.438500 # GL-W - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.700000 5.750000 # NC-NC - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:NH_bNH_aNH_dNH_iNH lj9_6 0.880000 5.175000 # NC-NH - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.150000 4.200000 # NC-PH - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.150000 4.200000 # NC-PHE - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:W_bW_aW_dW_iW lj12_4 0.900000 4.610000 # NC-W - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:NH_bNH_aNH_dNH_iNH lj9_6 1.100000 4.600000 # NH-NH - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.200000 3.800000 # NH-PH - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.200000 3.800000 # NH-PHE - pair_coeff @atom:NH_bNH_aNH_dNH_iNH @atom:W_bW_aW_dW_iW lj12_4 0.800000 3.950000 # NH-W - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PH_bPH_aPH_dPH_iPH lj9_6 1.400000 5.400000 # PH-PH - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 5.000000 # PH-PHE - pair_coeff @atom:PH_bPH_aPH_dPH_iPH @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PH-W - pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:PHE_bPHE_aPHE_dPHE_iPHE lj9_6 1.400000 4.600000 # PHE-PHE - pair_coeff @atom:PHE_bPHE_aPHE_dPHE_iPHE @atom:W_bW_aW_dW_iW lj12_4 1.000000 4.030000 # PHE-W - pair_coeff @atom:W_bW_aW_dW_iW @atom:W_bW_aW_dW_iW lj12_4 0.895000 4.371000 # W-W - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # C2T-NC - pair_coeff @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.444000 4.545500 # CMR5-CT - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.252000 4.767700 # C2T-CTBA - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.469000 4.585000 # CT-CTB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.331000 4.771400 # C2T-CMR - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.383000 4.403000 # CT-CTBA - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.252000 4.767700 # C2T-CTBB - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.383000 4.403000 # CT-CTBB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # C2T-GL - pair_coeff @atom:CT_bCT_aCT_dCT_iCT @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CT-OAB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.254000 4.610100 # C2T-CM2R - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.383000 4.403000 # CT2-CTB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.330000 4.295000 # C2T-CMD2 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.312000 4.221000 # CT2-CTBA - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.331000 4.771400 # C2T-CMR5 - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.312000 4.221000 # CT2-CTBB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # C2T-W - pair_coeff @atom:CT2_bCT2_aCT2_dCT2_iCT2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.415000 3.950500 # CT2-OAB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:C2T_bC2T_aC2T_dC2T_iC2T lj9_6 0.400000 4.811500 # C2T-C2T - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.269000 5.015500 # CTB-CTB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # C2T-OAB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # CTB-EST1 - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # C2T-PH - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # CTB-EST2 - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.354000 4.894100 # C2T-CMDB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.420000 5.167500 # CTB-NC - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.297000 4.527200 # C2T-CT2 - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.464800 # CTB-CTBA - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.291000 4.588000 # C2T-CM2 - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.464800 # CTB-CTBB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CM_bCM_aCM_dCM_iCM lj9_6 0.391000 4.545500 # C2T-CM - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.444000 4.545500 # CTB-GL - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.409000 4.860100 # C2T-CT - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:W_bW_aW_dW_iW lj12_4 0.360000 4.478000 # CTB-W - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.283000 4.910900 # C2T-CTB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.437000 4.033000 # CTB-OAB - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.310000 4.656400 # C2T-CMB - pair_coeff @atom:CTB_bCTB_aCTB_dCTB_iCTB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.320000 4.992500 # CTB-PH - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.470000 4.442500 # C2T-EST1 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBA-NC - pair_coeff @atom:C2T_bC2T_aC2T_dC2T_iC2T @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.470000 4.442500 # C2T-EST2 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBA-EST1 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR_bCMR_aCMR_dCMR_iCMR lj9_6 0.420000 4.506000 # CM-CMR - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBA-EST2 - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.390000 4.434200 # CM-CM2R - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBA-W - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.420000 4.506000 # CM-CMR5 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBA-GL - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.561000 4.093000 # CM-OAB - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.265000 4.461000 # CTBA-CTBA - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.362000 4.379000 # CM-CMDB - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBA-CTBB - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.336000 4.461900 # CM-CM2 - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBA-PH - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.444000 4.545500 # CM-CTB - pair_coeff @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBA-OAB - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.420000 4.506000 # CM-CMB - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:W_bW_aW_dW_iW lj12_4 0.290000 4.296000 # CTBB-W - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBA_bCTBA_aCTBA_dCTBA_iCTBA lj9_6 0.362000 4.363500 # CM-CTBA - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.320000 4.985500 # CTBB-NC - pair_coeff @atom:CM_bCM_aCM_dCM_iCM @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.362000 4.363500 # CM-CTBB - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:GL_bGL_aGL_dGL_iGL lj9_6 0.362000 4.363500 # CTBB-GL - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.248000 4.936800 # CM2-PH - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.390000 4.260500 # CTBB-EST1 - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.413000 4.066900 # CM2-OAB - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.390000 4.260500 # CTBB-EST2 - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2R_bCM2R_aCM2R_dCM2R_iCM2R lj9_6 0.237000 4.440300 # CM2-CM2R - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.280000 4.810500 # CTBB-PH - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMD2_bCMD2_aCMD2_dCMD2_iCMD2 lj9_6 0.248000 4.231300 # CM2-CMD2 - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.380000 3.840000 # CTBB-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMR5_bCMR5_aCMR5_dCMR5_iCMR5 lj9_6 0.333000 4.484600 # CM2-CMR5 - pair_coeff @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB @atom:CTBB_bCTBB_aCTBB_dCTBB_iCTBB lj9_6 0.265000 4.461000 # CTBB-CTBB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT2_bCT2_aCT2_dCT2_iCT2 lj9_6 0.228000 4.319900 # CM2-CT2 - pair_coeff @atom:EST1_bEST1_aEST1_dEST1_iEST1 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST1-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CM2_bCM2_aCM2_dCM2_iCM2 lj9_6 0.265000 4.461000 # CM2-CM2 - pair_coeff @atom:EST2_bEST2_aEST2_dEST2_iEST2 @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 1.100000 3.990000 # EST2-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMDB_bCMDB_aCMDB_dCMDB_iCMDB lj9_6 0.267000 4.369700 # CM2-CMDB - pair_coeff @atom:GL_bGL_aGL_dGL_iGL @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.669000 4.093000 # GL-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CT_bCT_aCT_dCT_iCT lj9_6 0.301000 4.454600 # CM2-CT - pair_coeff @atom:NC_bNC_aNC_dNC_iNC @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.637000 3.931900 # NC-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CTB_bCTB_aCTB_dCTB_iCTB lj9_6 0.353000 4.524600 # CM2-CTB - pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:W_bW_aW_dW_iW lj9_6 1.026000 4.025500 # OAB-W - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:CMB_bCMB_aCMB_dCMB_iCMB lj9_6 0.333000 4.484600 # CM2-CMB - pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:PH_bPH_aPH_dPH_iPH lj9_6 0.928000 3.616600 # OAB-PH - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:NC_bNC_aNC_dNC_iNC lj9_6 0.306000 5.113800 # CM2-NC - pair_coeff @atom:OAB_bOAB_aOAB_dOAB_iOAB @atom:OAB_bOAB_aOAB_dOAB_iOAB lj9_6 0.580000 3.680000 # OAB-OAB - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST1_bEST1_aEST1_dEST1_iEST1 lj9_6 0.366000 4.380500 # CM2-EST1 - pair_coeff @atom:CM2_bCM2_aCM2_dCM2_iCM2 @atom:EST2_bEST2_aEST2_dEST2_iEST2 lj9_6 0.366000 4.380500 # CM2-EST2 - } # end of nonbonded parameters - - write_once("In Settings") { - # ----- Bonds ----- - bond_coeff @bond:CM-CM harmonic 6.160000 3.640000 - bond_coeff @bond:CM-CMD2 harmonic 8.000000 3.030000 - bond_coeff @bond:CM-CT harmonic 6.160000 3.650000 - bond_coeff @bond:CM-CT2 harmonic 9.000000 3.130000 - bond_coeff @bond:CM-EST1 harmonic 4.700000 3.550000 - bond_coeff @bond:CM-EST2 harmonic 5.100000 3.610000 - bond_coeff @bond:CM-PHE harmonic 12.000000 3.690000 - bond_coeff @bond:CM-SO4 harmonic 11.000000 3.630000 - bond_coeff @bond:CMD2-CT harmonic 8.000000 3.090000 - bond_coeff @bond:CMD2-CT2 harmonic 60.000000 2.540000 - bond_coeff @bond:CT-CT harmonic 6.955000 3.710000 - bond_coeff @bond:EST1-GL harmonic 30.000000 2.880000 - bond_coeff @bond:EST2-GL harmonic 8.400000 3.480000 - bond_coeff @bond:GL-PHE harmonic 8.900000 3.520000 - bond_coeff @bond:NC-PHE harmonic 4.800000 4.250000 - bond_coeff @bond:NH-PHE harmonic 9.400000 3.600000 - bond_coeff @bond:PHE1-PHE2 harmonic 2.500000 150.000000 - bond_coeff @bond:C2T-CM2 harmonic 55.000000 2.500000 - bond_coeff @bond:CM2-CTB harmonic 42.500000 2.900000 - bond_coeff @bond:CM2R-CTBA harmonic 45.000000 2.400000 - bond_coeff @bond:CM2R-OAB harmonic 50.000000 2.600000 - bond_coeff @bond:CMB-CMDB harmonic 75.000000 3.500000 - bond_coeff @bond:CMB-CMR5 harmonic 50.000000 3.000000 - bond_coeff @bond:CMB-CTBA harmonic 35.000000 3.400000 - bond_coeff @bond:CMB-CTBB harmonic 50.000000 3.000000 - bond_coeff @bond:CMDB-CTBA harmonic 40.000000 2.500000 - bond_coeff @bond:CMDB-OAB harmonic 55.000000 3.100000 - bond_coeff @bond:CMR5-CTBB harmonic 60.000000 2.300000 - bond_coeff @bond:CMR-CTBA harmonic 50.000000 3.000000 - bond_coeff @bond:CMR-CTBB harmonic 55.000000 2.500000 - bond_coeff @bond:CTB-CTBB harmonic 22.500000 3.400000 - bond_coeff @bond:CMR5-CTB harmonic 35.000000 3.100000 - } - - write_once("Data Bonds By Type") { - @bond:CM-CM @atom:*_bCM_a*_d*_i* @atom:*_bCM_a*_d*_i* - @bond:CM-CMD2 @atom:*_bCM_a*_d*_i* @atom:*_bCMD2_a*_d*_i* - @bond:CM-CT @atom:*_bCM_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:CM-CT2 @atom:*_bCM_a*_d*_i* @atom:*_bCT2_a*_d*_i* - @bond:CM-EST1 @atom:*_bCM_a*_d*_i* @atom:*_bEST1_a*_d*_i* - @bond:CM-EST2 @atom:*_bCM_a*_d*_i* @atom:*_bEST2_a*_d*_i* - @bond:CM-PHE @atom:*_bCM_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:CM-SO4 @atom:*_bCM_a*_d*_i* @atom:*_bSO4_a*_d*_i* - @bond:CMD2-CT @atom:*_bCMD2_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:CMD2-CT2 @atom:*_bCMD2_a*_d*_i* @atom:*_bCT2_a*_d*_i* - @bond:CT-CT @atom:*_bCT_a*_d*_i* @atom:*_bCT_a*_d*_i* - @bond:EST1-GL @atom:*_bEST1_a*_d*_i* @atom:*_bGL_a*_d*_i* - @bond:EST2-GL @atom:*_bEST2_a*_d*_i* @atom:*_bGL_a*_d*_i* - @bond:GL-PHE @atom:*_bGL_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:NC-PHE @atom:*_bNC_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:NH-PHE @atom:*_bNH_a*_d*_i* @atom:*_bPHE_a*_d*_i* - @bond:PHE1-PHE2 @atom:*_bPHE1_a*_d*_i* @atom:*_bPHE2_a*_d*_i* - @bond:C2T-CM2 @atom:*_bC2T_a*_d*_i* @atom:*_bCM2_a*_d*_i* - @bond:CM2-CTB @atom:*_bCM2_a*_d*_i* @atom:*_bCTB_a*_d*_i* - @bond:CM2R-CTBA @atom:*_bCM2R_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CM2R-OAB @atom:*_bCM2R_a*_d*_i* @atom:*_bOAB_a*_d*_i* - @bond:CMB-CMDB @atom:*_bCMB_a*_d*_i* @atom:*_bCMDB_a*_d*_i* - @bond:CMB-CMR5 @atom:*_bCMB_a*_d*_i* @atom:*_bCMR5_a*_d*_i* - @bond:CMB-CTBA @atom:*_bCMB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CMB-CTBB @atom:*_bCMB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CMDB-CTBA @atom:*_bCMDB_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CMDB-OAB @atom:*_bCMDB_a*_d*_i* @atom:*_bOAB_a*_d*_i* - @bond:CMR5-CTBB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CMR-CTBA @atom:*_bCMR_a*_d*_i* @atom:*_bCTBA_a*_d*_i* - @bond:CMR-CTBB @atom:*_bCMR_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CTB-CTBB @atom:*_bCTB_a*_d*_i* @atom:*_bCTBB_a*_d*_i* - @bond:CMR5-CTB @atom:*_bCMR5_a*_d*_i* @atom:*_bCTB_a*_d*_i* - } # end of bonds - - write_once("In Settings") { - # ----- Angles ----- - angle_coeff @angle:CM-CM-CM sdk 1.190000 173.000000 - angle_coeff @angle:CM-CM-CMD2 sdk 1.900000 161.000000 - angle_coeff @angle:CM-CM-CT sdk 1.190000 175.000000 - angle_coeff @angle:CM-CM-CT2 sdk 1.600000 172.000000 - angle_coeff @angle:CM-CM-EST1 sdk 1.000000 178.000000 - angle_coeff @angle:CM-CM-EST2 sdk 1.000000 178.000000 - angle_coeff @angle:CM-CM-PHE sdk 1.100000 178.000000 - angle_coeff @angle:CM-CMD2-CM sdk 6.000000 110.000000 - angle_coeff @angle:CM-EST1-GL sdk 0.800000 168.000000 - angle_coeff @angle:CM-EST2-GL sdk 0.800000 172.000000 - angle_coeff @angle:CM-PHE-NC sdk 3.300000 112.000000 - angle_coeff @angle:CT-CM-CT sdk 1.093000 175.500000 - angle_coeff @angle:CT-CM-CT2 sdk 1.600000 172.000000 - angle_coeff @angle:CT-CMD2-CT sdk 7.700000 116.000000 - angle_coeff @angle:CT2-CM-CT2 sdk 1.700000 173.000000 - angle_coeff @angle:CT2-CMD2-CT2 sdk 12.000000 110.000000 - angle_coeff @angle:EST1-GL-EST2 sdk 1.000000 95.000000 - angle_coeff @angle:EST1-GL-PHE sdk 1.400000 124.000000 - angle_coeff @angle:EST2-GL-PHE sdk 2.000000 138.000000 - angle_coeff @angle:GL-PHE-NC sdk 3.100000 112.000000 - angle_coeff @angle:GL-PHE-NH sdk 4.000000 102.000000 - angle_coeff @angle:C2T-CM2-CTB sdk 8.000000 160.000000 - angle_coeff @angle:CM2-CTB-CTBB sdk 4.000000 130.000000 - angle_coeff @angle:CM2R-CTBA-CMB harmonic 40.000000 112.500000 - angle_coeff @angle:CM2R-CTBA-CMDB harmonic 22.500000 75.900000 - angle_coeff @angle:CM2R-CTBA-CMR harmonic 35.000000 98.700000 - angle_coeff @angle:CM2R-OAB-CMDB harmonic 40.000000 63.900000 - angle_coeff @angle:CMB-CMDB-CTBA harmonic 45.000000 68.600000 - angle_coeff @angle:CMB-CMDB-OAB harmonic 65.000000 146.600000 - angle_coeff @angle:CMB-CMR5-CTBB harmonic 35.000000 67.800000 - angle_coeff @angle:CMB-CTBA-CMDB harmonic 25.000000 68.900000 - angle_coeff @angle:CMB-CTBA-CMR harmonic 75.000000 47.800000 - angle_coeff @angle:CMB-CTBB-CMR5 harmonic 25.000000 68.200000 - angle_coeff @angle:CMB-CTBB-CMR harmonic 50.000000 56.300000 - angle_coeff @angle:CMB-CTBB-CTB sdk 35.000000 120.700000 - angle_coeff @angle:CMDB-CMB-CMR5 harmonic 150.000000 175.600000 - angle_coeff @angle:CMDB-CMB-CTBA harmonic 62.500000 42.500000 - angle_coeff @angle:CMDB-CMB-CTBB harmonic 25.000000 134.200000 - angle_coeff @angle:CMDB-CTBA-CMR harmonic 50.000000 108.600000 - angle_coeff @angle:CMR5-CNB-CTBA harmonic 15.000000 135.800000 - angle_coeff @angle:CMR5-CMB-CTBB harmonic 45.000000 44.000000 - angle_coeff @angle:CMR5-CTBB-CTB harmonic 20.000000 62.700000 - angle_coeff @angle:CMR-CTBB-CMR5 harmonic 75.000000 107.000000 - angle_coeff @angle:CMR-CTBB-CTB sdk 37.500000 110.100000 - angle_coeff @angle:CTBA-CM2R-OAB harmonic 25.000000 107.400000 - angle_coeff @angle:CTBA-CMB-CTBB harmonic 20.000000 92.200000 - angle_coeff @angle:CTBA-CMDB-OAB harmonic 20.000000 91.800000 - angle_coeff @angle:CTBA-CMR-CTBB harmonic 15.000000 115.000000 - angle_coeff @angle:CMB-CMR5-CTB harmonic 88.000000 131.700000 - angle_coeff @angle:CTBB-CMR5-CTB harmonic 20.000000 77.400000 - angle_coeff @angle:CM2-CTB-CMR5 sdk 20.000000 118.000000 - angle_coeff @angle:CMR5-CTB-CTBB harmonic 62.500000 39.700000 - } - - write_once("Data Angles By Type") { - @angle:CM-CM-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* - @angle:CM-CM-CMD2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* - @angle:CM-CM-CT @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CM-CM-CT2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CM-CM-EST1 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* - @angle:CM-CM-EST2 @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* - @angle:CM-CM-PHE @atom:*_b*_aCM_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:CM-CMD2-CM @atom:*_b*_aCM_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCM_d*_i* - @angle:CM-EST1-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* - @angle:CM-EST2-GL @atom:*_b*_aCM_d*_i* @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* - @angle:CM-PHE-NC @atom:*_b*_aCM_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* - @angle:CT-CM-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CT-CM-CT2 @atom:*_b*_aCT_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CT-CMD2-CT @atom:*_b*_aCT_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT_d*_i* - @angle:CT2-CM-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCM_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:CT2-CMD2-CT2 @atom:*_b*_aCT2_d*_i* @atom:*_b*_aCMD2_d*_i* @atom:*_b*_aCT2_d*_i* - @angle:EST1-GL-EST2 @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aEST2_d*_i* - @angle:EST1-GL-PHE @atom:*_b*_aEST1_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:EST2-GL-PHE @atom:*_b*_aEST2_d*_i* @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* - @angle:GL-PHE-NC @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNC_d*_i* - @angle:GL-PHE-NH @atom:*_b*_aGL_d*_i* @atom:*_b*_aPHE_d*_i* @atom:*_b*_aNH_d*_i* - @angle:C2T-CM2-CTB @atom:*_b*_aC2T_d*_i* @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CM2-CTB-CTBB @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CM2R-CTBA-CMB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* - @angle:CM2R-CTBA-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* - @angle:CM2R-CTBA-CMR @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CM2R-OAB-CMDB @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* @atom:*_b*_aCMDB_d*_i* - @angle:CMB-CMDB-CTBA @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* - @angle:CMB-CMDB-OAB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* - @angle:CMB-CMR5-CTBB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMB-CTBA-CMDB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* - @angle:CMB-CTBA-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CMB-CTBB-CMR5 @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMB-CTBB-CMR @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CMB-CTBB-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CMDB-CMB-CMR5 @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMDB-CMB-CTBA @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBA_d*_i* - @angle:CMDB-CMB-CTBB @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMDB-CTBA-CMR @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* - @angle:CMR5-CNB-CTBA @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCNB_d*_i* @atom:*_b*_aCTBA_d*_i* - @angle:CMR5-CMB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMR5-CTBB-CTB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CMR-CTBB-CMR5 @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMR-CTBB-CTB @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CTBA-CM2R-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCM2R_d*_i* @atom:*_b*_aOAB_d*_i* - @angle:CTBA-CMB-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CTBA-CMDB-OAB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMDB_d*_i* @atom:*_b*_aOAB_d*_i* - @angle:CTBA-CMR-CTBB @atom:*_b*_aCTBA_d*_i* @atom:*_b*_aCMR_d*_i* @atom:*_b*_aCTBB_d*_i* - @angle:CMB-CMR5-CTB @atom:*_b*_aCMB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CTBB-CMR5-CTB @atom:*_b*_aCTBB_d*_i* @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* - @angle:CM2-CTB-CMR5 @atom:*_b*_aCM2_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCMR5_d*_i* - @angle:CMR5-CTB-CTBB @atom:*_b*_aCMR5_d*_i* @atom:*_b*_aCTB_d*_i* @atom:*_b*_aCTBB_d*_i* - } # end of angles - - write_once("In Init") { - # Warning: This is a very generic "In Init" section, further - # modification prior to any simulation is extremely likely - units real - atom_style full - bond_style hybrid harmonic - angle_style hybrid sdk - pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 - special_bonds lj/coul 0.0 0.0 0.0 - } # end init -} # SDK diff --git a/tools/moltemplate/moltemplate/force_fields/__init__.py b/tools/moltemplate/moltemplate/force_fields/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt new file mode 100644 index 0000000000..d228c3c18f --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/compass_original_format/README.txt @@ -0,0 +1,30 @@ +This directoroy contains the COMPASS force field parameters in the original +MSI file format ("compass_published.frc" which is distributed with "msi2lmp"). +It can be converted into moltemplate format using the following command: + +msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt + +--- Credits: ---- + This is an incomplete version of the COMPASS force field based on available +public sources. Parameters for some common chemical groups are missing +(for example, the NH2 amine group). The commercial version of COMPASS is +much larger and presumably includes more up to date parameters and parameters +for a wider range of atom types and molecule types. (However files +containing those force field parameters are not publicly available.) + + This file has been graciously made available by Materials Design Inc. + + Here is a comment from "compass_published.frc": + + "This file created by Materials Design, Inc. (www.materialsdesign.com) +Please realize that we neither support this version, nor make any warranty +as to the correctness of the parameters. We have checked the numbers against +the literature, but of course there may still be errors, including errors of +interpretation. Also, the current version of COMPASS may well be different +that that originally published. + If you have comments or suggestions, feel free to email Paul Saxe +at psaxe (at) materialsdesign.com" + +(Note: This file predates moltemplate and was intended for use with other + software. Paul Saxe cannot be expected to answer questions related to + moltemplate.) diff --git a/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc b/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc new file mode 100644 index 0000000000..6c2e681b5c --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/compass_original_format/compass_published.frc @@ -0,0 +1,1381 @@ +!BIOSYM forcefield 1 + +#version compass_published.frc 1.1 30-Jun-09 +#version compass_published.frc 1.0 01-Jun-09 + +#define compass + +!Ver Ref Function Label +!---- --- --------------------------------- ------ + 1.0 1 atom_types compass + 1.0 1 equivalence compass + 1.0 1 quartic_bond compass + 1.0 1 quartic_angle compass + 1.0 1 bond-bond compass + 1.0 1 bond-bond_1_3 compass + 1.0 1 bond-angle compass + 1.0 1 torsion_3 compass + 1.0 1 end_bond-torsion_3 compass + 1.0 1 middle_bond-torsion_3 compass + 1.0 1 angle-torsion_3 compass + 1.0 1 wilson_out_of_plane compass + 1.0 1 angle-angle compass + 1.0 1 angle-angle-torsion_1 compass + 1.0 1 nonbond(9-6) compass + 1.0 1 bond_increments compass + 1.0 1 templates compass + +#atom_types compass + +> Atom type definitions for any variant of compass +> Masses from CRC 1973/74 pages B-250. + +!Ver Ref Type Mass Element Comment +!---- --- ---- ---------- ------- ----------------------------------------- + 1.0 5 ar 39.94400 Ar argon + 1.0 1 c3a 12.01115 C aromatic carbon + 1.0 5 c1o 12.01115 C carbon in CO + 1.0 5 c2= 12.01115 C carbon in CO2 and CS2 + 1.0 7 c3' 12.01115 C carbonyl carbon [one polar substituent] + 1.0 1 c4 12.01115 C generic sp3 carbon + 1.0 8 c41o 12.01115 C carbon, sp3, in methanol + 1.0 8 c43o 12.01115 C carbon, sp3 in secondary alcohols + 1.0 1 c43 12.01115 C sp3 carbon with three heavy atoms attached + 1.0 1 c44 12.01115 C sp3 carbon with four heavy atoms attached + 1.0 3 c4o 12.01115 C alpha carbon + 1.0 9 c4z 12.01115 C carbon, sp3, bonded to -N3 + 1.0 1 h1 1.00797 H nonpolar hydrogen + 1.0 5 h1h 1.00797 H hydrogen in H2 + 1.0 3 h1o 1.00797 H strongly polar hydrogen, bonded to O,F + 1.0 5 he 4.00300 He helium + 1.0 5 kr 83.80000 Kr krypton + 1.0 5 n1n 14.00670 N nitrogen in N2 + 1.0 5 n1o 14.00670 N nitrogen in NO + 1.0 5 n1z 14.00670 N nitrogen, terminal atom in -N3 + 1.0 4 n2= 14.00670 N nitrogen + 1.0 5 n2o 14.00670 N nitrogen in NO2 + 1.0 9 n2t 14.00670 N nitrogen, central atom in -N3 + 1.0 9 n2z 14.00670 N nitrogen, first atom in -N3 + 1.0 7 n3m 14.00670 N sp3 nitrogen in amides without hydrogen + 1.0 6 n3o 14.00670 N nitrogen in nitro group + 1.0 5 ne 20.18300 Ne neon + 1.0 5 o1= 15.99940 O oxygen in NO2 and SO2 [and carbonyl] + 1.0 5 o1=* 15.99940 O oxygen in CO2 + 1.0 6 o12 15.99940 O oxygen in nitro group (-NO2) + 1.0 5 o1c 15.99940 O oxygen in CO + 1.0 5 o1n 15.99940 O oxygen in NO + 1.0 5 o1o 15.99940 O oxygen in O2 + 1.0 2 o2 15.99940 O generic oxygen with two bonds attached + 1.0 3 o2e 15.99940 O ether oxygen + 1.0 3 o2h 15.99940 O hydroxyl oxygen + 1.0 6 o2n 15.99940 O oxygen in nitrates + 1.0 7 o2s 15.99940 O ester oxygen + 1.0 2 o2z 15.99940 O oxygen, in siloxanes and zeolites + 1.0 4 p4= 30.97380 P phosphorous + 1.0 5 s1= 32.06400 S sulfur in CS2 + 1.0 5 s2= 32.06400 S sulfur in SO2 + 1.0 2 si4 28.08600 Si generic silicon with four bonds attached + 1.0 2 si4c 28.08600 Si a subset of si4, non-hydrogen atom attached [siloxanes] + 1.0 5 xe 131.30000 Xe xenon + + +#equivalence compass + +! Equivalences +! ----------------------------------------- +!Ver Ref Type NonB Bond Angle Torsion OOP +!---- --- ---- ---- ---- ----- ------- ---- + 1.0 5 ar ar ar ar ar ar + 1.0 5 c1o c1o c1o c1o c1o c1o + 1.0 5 c2= c2= c2= c2= c2= c2= + 1.0 1 c3a c3a c3a c3a c3a c3a + 1.0 7 c3' c3' c3' c3' c3' c3' + 1.0 1 c4 c4 c4 c4 c4 c4 + 1.0 8 c41o c41o c4 c4 c4 c4 + 1.0 8 c43o c43o c4 c4 c4 c4 + 1.0 1 c43 c43 c4 c4 c4 c4 + 1.0 1 c44 c44 c4 c4 c4 c4 + 1.0 3 c4o c4o c4 c4 c4 c4 + 1.0 9 c4z c4z c4 c4 c4 c4 + 1.0 1 h1 h1 h1 h1 h1 h1 + 1.0 5 h1h h1h h1h h1 h1 h1 + 1.0 3 h1o h1o h1 h1 h1 h1 + 1.0 5 he he he he he he + 1.0 5 kr kr kr kr kr kr + 1.0 5 n1n n1n n1n n1n n1n n1n + 1.0 5 n1o n1o n1o n1o n1o n1o + 1.0 9 n1z n1z n1t n1t n1t n1t + 1.0 4 n2= n2= n2= n2= n2= n2= + 1.0 5 n2o n2o n2o n2o n2o n2o + 1.0 9 n2t n2t n2t n2t n2t n2t + 1.0 9 n2z n2z n2z n2z n2z n2z + 1.0 7 n3m n3m n3m n3m n3m n3m + 1.0 6 n3o n3o n3o n3o n3o n3o + 1.0 5 ne ne ne ne ne ne + 1.0 5 o1= o1= o1= o1= o1= o1= + 1.0 5 o1=* o1=* o1= o1= o1= o1= + 1.0 6 o12 o12 o1= o1= o1= o1= + 1.0 5 o1c o1c o1c o1c o1c o1c + 1.0 5 o1n o1n o1n o1n o1n o1n + 1.0 5 o1o o1o o1o o1o o1o o1o + 1.0 2 o2 o2 o2 o2 o2 o2 + 1.0 3 o2h o2h o2h o2 o2 o2 + 1.0 3 o2e o2e o2e o2 o2 o2 + 1.0 6 o2n o2n o2n o2n o2 o2 + 1.0 7 o2s o2s o2e o2 o2 o2 + 1.0 2 o2z o2z o2z o2z o2z o2z + 1.0 4 p4= p4= p4= p4= p4= p4= + 1.0 5 s1= s1= s1= s1= s1= s1= + 1.0 5 s2= s2= s2= s2= s2= s2= + 1.0 2 si4 si4 si4 si4 si4 si4 + 1.0 2 si4c si4c si4 si4 si4 si4 + 1.0 5 xe xe xe xe xe xe + + +#quartic_bond compass + +> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4 + +!Ver Ref I J R0 K2 K3 K4 +!---- --- ---- ---- ------- -------- --------- -------- + 1.0 1 c3a c3a 1.4170 470.8361 -627.6179 1327.6345 + 1.0 1 c3a c4 1.5010 321.9021 -521.8208 572.1628 + 1.0 1 c3a h1 1.0982 372.8251 -803.4526 894.3173 + 1.0 1 c4 c4 1.5300 299.6700 -501.7700 679.8100 + 1.0 1 c4 h1 1.1010 345.0000 -691.8900 844.6000 + 1.0 2 o2z si4 1.6400 350.1232 -517.3424 673.7067 + 1.0 3 c3a o2 1.3768 428.8798 -738.2350 1114.9655 + 1.0 3 c3a o2e 1.3768 428.8798 -738.2351 1114.9655 + 1.0 3 c3a o2h 1.3768 428.8798 -738.2351 1114.9655 + 1.0 3 c4 o2e 1.4200 400.3954 -835.1951 1313.0142 + 1.0 3 c4 o2h 1.4200 400.3954 -835.1951 1313.0142 + 1.0 3 h1 o2h 0.9494 540.3633 -1311.8663 2132.4446 + 1.0 4 c3a n2= 1.4000 350.0000 0.0000 0.0000 + 1.0 4 c3a p4= 1.7890 197.7020 -332.2510 325.7160 + 1.0 4 c4 n2= 1.4740 337.0600 -147.3700 213.6330 + 1.0 4 c4 p4= 1.8000 218.1400 -329.5110 290.3490 + 1.0 4 cl1p p4= 2.0000 158.7770 -239.1290 210.0840 + 1.0 4 f1p p4= 1.5650 340.0000 -882.3840 1197.9190 + 1.0 4 h1 n2= 1.0310 540.1120 -1500.2952 2431.0080 + 1.0 4 h1 p4= 1.4300 285.2040 -575.6850 677.8460 + 1.0 4 n2= p4= 1.5980 393.0060 -751.4050 767.4310 + 1.0 4 n3 p4= 1.6780 329.0000 -713.7950 902.9190 + 1.0 4 o2 p4= 1.6000 333.0980 -726.6230 924.6200 + 1.0 5 h1h h1h 0.7412 414.2185 -805.6549 914.1296 + 1.0 5 n1n n1n 1.0977 1651.3730 -4069.3178 5984.9629 + 1.0 5 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900 + 1.0 5 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298 + 1.0 5 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811 + 1.0 5 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753 + 1.0 5 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735 + 1.0 5 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918 + 1.0 5 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604 + 1.0 6 c3a n3o 1.4300 313.8329 -568.6087 600.9597 + 1.0 6 c4 n3o 1.4740 301.6051 -535.7028 555.0420 + 1.0 6 c4 o2n 1.4350 400.3954 -835.1951 1313.0142 + 1.0 6 h1 n3o 1.0400 439.9346 -943.7307 1180.9318 + 1.0 6 n3o o1= 1.2100 765.0664 -2070.2830 2793.3218 + 1.0 6 n3o o2n 1.4020 300.0000 -1000.0000 2000.0000 + 1.0 7 c3' o2e 1.3750 368.7309 -832.4784 1274.0231 + 1.0 7 c3' c4 1.5140 312.3719 -465.8290 473.8300 + 1.0 7 c3' o1= 1.2160 823.7948 -1878.7939 2303.5310 + 1.0 7 c3' c3a 1.4890 339.3574 -655.7236 670.2362 + 1.0 7 c3' n3m 1.3850 359.1591 -558.4730 1146.3810 + 1.0 7 c3a n3m 1.3950 344.0452 -652.1208 1022.2242 + 1.0 9 n1t n1t 1.1354 1337.7450 -2675.4900 3121.4049 + 1.0 9 n2z n2t 1.2343 720.3345 -1542.6689 1799.7804 + 1.0 9 n2t n1t 1.1354 1198.7450 -2675.4900 3121.4049 + 1.0 9 n2z c4 1.4814 324.4578 -648.9156 757.0681 + 1.0 9 n2z h1 1.0221 440.1623 -960.3246 1120.3787 + 1.0 10 c3a si4 1.8634 233.2433 -276.8692 161.6659 + 1.0 10 c4 si4 1.8995 189.6536 -279.4210 307.5135 + 1.0 10 h1 si4 1.4783 202.7798 -305.3603 280.2685 + 1.0 10 si4 si4 2.3384 114.2164 -140.4212 80.7084 + 1.0 10 c4 n3m 1.4000 350.0000 0.0000 0.0000 + + +#quartic_angle compass + +> Delta = Theta - Theta0 +> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4 + +!Ver Ref I J K Theta0 K2 K3 K4 +!---- --- ---- ---- ---- -------- ------- -------- -------- + 1.0 1 c3a c3a c3a 118.9000 61.0226 -34.9931 0.0000 + 1.0 1 c3a c3a c4 120.0500 44.7148 -22.7352 0.0000 + 1.0 1 c3a c3a h1 117.9400 35.1558 -12.4682 0.0000 + 1.0 1 c3a c4 c3a 111.0000 44.3234 -9.4454 0.0000 + 1.0 1 c3a c4 c4 108.4000 43.9594 -8.3924 -9.3379 + 1.0 1 c3a c4 h1 111.0000 44.3234 -9.4454 0.0000 + 1.0 1 c4 c4 c4 112.6700 39.5160 -7.4430 -9.5583 + 1.0 1 c4 c4 h1 110.7700 41.4530 -10.6040 5.1290 + 1.0 1 h1 c4 h1 107.6600 39.6410 -12.9210 -2.4318 + 1.0 2 h1 o2z si4 122.8000 23.7764 -19.8152 9.6331 + 1.0 2 si4 o2z si4 159.0000 8.5000 -13.4188 -4.1785 + 1.0 2 c3a si4 o2z 114.9060 23.0218 -31.3993 24.9814 + 1.0 2 c4 si4 o2z 114.9060 23.0218 -31.3993 24.9814 + 1.0 2 h1 si4 o2z 107.4000 57.6643 -10.6506 4.6274 + 1.0 2 o2z si4 o2z 110.7000 70.3069 -6.9375 0.0000 + 1.0 3 c3a c3a o2 123.4200 73.6781 -21.6787 0.0000 + 1.0 3 c4 c4 o2 111.2700 54.5381 -8.3642 -13.0838 + 1.0 3 h1 c4 o2 108.7280 58.5446 -10.8088 -12.4006 + 1.0 3 c3a o2 c4 102.9695 38.9739 -6.2595 -8.1710 + 1.0 3 c3a o2 h1 108.1900 53.1250 -8.5016 0.0000 + 1.0 3 c4 o2 c4 104.5000 35.7454 -10.0067 -6.2729 + 1.0 3 c4 o2 h1 105.8000 52.7061 -12.1090 -9.8681 + 1.0 4 c3a c3a n2= 120.0000 60.0000 0.0000 0.0000 + 1.0 4 c3a c3a p4= 120.0010 47.8410 -15.2290 -10.9070 + 1.0 4 c4 c4 n2= 117.3170 55.2420 0.0000 0.0000 + 1.0 4 h1 c4 n2= 107.4990 62.7310 0.0000 0.0000 + 1.0 4 h1 c4 p4= 110.8860 33.8300 -7.0430 -7.2460 + 1.0 4 c4 n2= h1 117.2000 37.2620 0.0000 0.0000 + 1.0 4 h1 n2= h1 110.9100 31.0910 0.0000 0.0000 + 1.0 4 h1 n2= p4= 120.0000 26.0680 -8.2980 -5.9430 + 1.0 4 p4= n2= p4= 135.0000 23.8680 -8.7360 0.0000 + 1.0 4 c4 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 + 1.0 4 h1 n3 p4= 120.0830 25.0010 -6.1170 -5.4570 + 1.0 4 c4 o2 p4= 118.2830 35.0010 -10.3600 -7.8700 + 1.0 4 h1 o2 p4= 117.0000 26.0310 -5.8280 -5.6200 + 1.0 4 c3a p4= c3a 110.2310 56.1850 -17.3160 -12.7280 + 1.0 4 c3a p4= h1 108.2310 36.1850 -6.4880 -7.6460 + 1.0 4 c3a p4= n2= 109.6000 63.0620 -19.7400 -14.3290 + 1.0 4 c3a p4= n3 108.1650 70.9770 -11.5480 -15.1090 + 1.0 4 c3a p4= o2 107.3650 71.9770 -10.9430 -15.2900 + 1.0 4 c4 p4= c4 102.5000 48.2320 -5.7980 -9.9660 + 1.0 4 c4 p4= h1 102.9000 52.0710 -6.4680 -10.7730 + 1.0 4 c4 p4= n2= 119.3000 47.3660 -14.6410 -10.7360 + 1.0 4 h1 p4= h1 101.4080 39.6950 -5.1340 -8.2270 + 1.0 4 h1 p4= n2= 110.0330 45.9780 -14.0520 -10.3990 + 1.0 4 h1 p4= n3 103.9780 68.2570 -9.2210 -14.1740 + 1.0 4 h1 p4= o2 103.9780 73.2570 -9.8970 -15.2120 + 1.0 4 n2= p4= n2= 125.0000 90.5230 -20.8010 -19.6020 + 1.0 4 n2= p4= n3 123.2150 89.9230 -32.6120 -21.0960 + 1.0 4 n2= p4= o2 112.2150 99.9230 -32.0930 -22.8210 + 1.0 4 n3 p4= n3 107.1000 85.7690 -5.7790 -17.4890 + 1.0 4 n3 p4= o2 108.3000 86.7690 -5.1750 -17.6710 + 1.0 4 o2 p4= o2 107.5000 86.7690 -4.5700 -17.8520 + 1.0 5 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000 + 1.0 5 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000 + 1.0 5 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005 + 1.0 5 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261 + 1.0 6 c3a c3a n3o 118.8000 29.2436 -8.8495 -6.6020 + 1.0 6 h1 c4 n3o 107.0000 54.9318 -9.1333 -11.5434 + 1.0 6 h1 c4 o2n 108.7280 58.5446 -10.8088 -12.4006 + 1.0 6 c3a n3o o1= 117.7000 63.9404 -18.4524 -14.3129 + 1.0 6 c4 n3o o1= 117.5000 64.5228 -18.4582 -14.4215 + 1.0 6 h1 n3o o1= 115.7000 53.8034 -14.1991 -11.8708 + 1.0 6 o1= n3o o1= 128.0000 95.1035 -47.4240 -27.9164 + 1.0 6 c4 o2n n3o 108.5000 55.7454 -10.0067 -6.2729 + 1.0 6 c4 c4 o2n 105.0000 54.5381 -8.3642 -13.0838 + 1.0 6 o2n n3o o1= 112.8000 85.5228 -18.4582 -14.4215 + 1.0 7 c3' o2 c4 109.0000 38.9739 -6.2595 -8.1710 + 1.0 7 c3' c4 h1 107.8594 38.0833 -17.5074 0.0000 + 1.0 7 c3' n3m c3' 121.9556 76.3105 -26.3166 -17.6944 + 1.0 7 c3a c3a c3' 116.0640 71.2598 -15.8273 2.0506 + 1.0 7 c3a c3' n3m 108.4400 84.8377 -19.9640 2.7405 + 1.0 7 c3a c3' o1= 125.5320 72.3167 -16.0650 2.0818 + 1.0 7 c3a c3a n3m 120.7640 73.2738 -27.4033 13.3920 + 1.0 7 c3a n3m c3' 120.0700 47.1131 -32.5592 13.1257 + 1.0 7 o1= c3' o2 118.9855 98.6813 -22.2485 10.3673 + 1.0 7 o1= c3' c4 119.3000 65.1016 -17.9766 0.0000 + 1.0 7 o2 c3' c4 100.3182 88.8631 -3.8323 -7.9802 + 1.0 7 n3m c3' o1= 121.5420 92.5720 -34.4800 -11.1871 + 1.0 9 n2z n2t n1t 171.6211 47.7899 0.0000 0.0000 + 1.0 9 n2t n2z h1 110.0345 55.7635 0.6618 0.0022 + 1.0 9 n2t n2z c4 113.5017 82.6294 0.9845 0.0033 + 1.0 9 n2z c4 h1 107.9744 52.7803 0.6615 0.0023 + 1.0 9 n2z c4 c4 110.9900 77.9387 0.9499 0.0033 + 1.0 10 c3a c3a si4 120.0000 30.4689 -23.5439 0.0000 + 1.0 10 c4 c4 si4 112.6700 39.5160 -7.4430 0.0000 + 1.0 10 h1 c4 si4 112.0355 28.7721 -13.9523 0.0000 + 1.0 10 c3a si4 h1 109.5932 41.9497 -42.3639 48.1442 + 1.0 10 c4 si4 c4 113.1855 36.2069 -20.3939 20.0172 + 1.0 10 c4 si4 h1 112.0977 36.4832 -12.8094 0.0000 + 1.0 10 h1 si4 h1 108.6051 32.5415 -8.3164 0.0000 + 1.0 10 c4 si4 si4 113.0000 19.4692 -34.3471 0.0000 + 1.0 10 h1 si4 si4 112.0893 22.5062 -11.5926 0.0000 + 1.0 10 si4 si4 si4 114.2676 24.9501 -19.5949 0.0000 + +#bond-bond compass + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K K(b,b') +!---- --- ---- ---- ---- ------- + 1.0 1 c3a c3a c3a 68.2856 + 1.0 1 c3a c3a c4 12.0676 + 1.0 1 c3a c3a h1 1.0795 + 1.0 1 c3a c4 h1 2.9168 + 1.0 1 c4 c4 h1 3.3872 + 1.0 1 h1 c4 h1 5.3316 + 1.1 2 h1 c4 si4 6.3820 + 1.0 2 h1 o2z si4 6.3820 + 1.0 2 si4 o2z si4 41.1143 + 1.0 2 c4 si4 o2z 5.4896 + 1.0 2 h1 si4 o2z 11.6183 + 1.0 2 o2z si4 o2z 41.1143 + 1.0 3 c3a c3a o2 48.4754 + 1.0 3 h1 c3a o2 4.5800 + 1.0 3 c4 c4 o2 11.4318 + 1.0 3 h1 c4 o2 23.1979 + 1.0 3 o2 c4 o2 8.2983 + 1.0 3 c3a o2 h1 20.6577 + 1.0 3 c4 o2 c4 -7.1131 + 1.0 3 c4 o2 h1 -9.6879 + 1.0 4 c4 c4 n2= 22.7100 + 1.0 4 h1 c4 n2= 5.6640 + 1.0 4 h1 c4 p4= 1.0500 + 1.0 4 c4 n2= h1 12.5630 + 1.0 4 h1 n2= h1 1.4570 + 1.0 4 h1 n2= p4= -18.2870 + 1.0 4 p4= n2= p4= 20.0000 + 1.0 4 c4 p4= c4 6.2460 + 1.0 4 c4 p4= h1 3.8820 + 1.0 4 c4 p4= n2= 1.0720 + 1.0 4 h1 p4= h1 20.0000 + 1.0 4 h1 p4= n2= 12.5700 + 1.0 4 n2= p4= n2= 20.0000 + 1.0 5 o1= c2= o1= 275.4350 + 1.0 5 s1= c2= s1= 100.7369 + 1.0 5 o1= n2o o1= 20.0000 + 1.0 5 o1= s2= o1= 20.0000 + 1.0 6 c3a c3a n3o 21.0495 + 1.0 6 c4 c4 o2n 11.4318 + 1.0 6 h1 c4 n3o 3.3770 + 1.0 6 h1 c4 o2n 23.1979 + 1.0 6 c3a n3o o1= 93.7948 + 1.0 6 o2n n3o o1= 80.0000 + 1.0 6 c4 n3o o1= 48.1403 + 1.0 6 h1 n3o o1= 14.8226 + 1.0 6 o1= n3o o1= 265.7106 + 1.0 7 c3' o2 c3a 69.5999 + 1.0 7 c3' c4 h1 2.2522 + 1.0 7 c3' n3m c3' 25.9530 + 1.0 7 c3a c4 o2 0.0000 + 1.0 7 c3a o2 c3a 0.0000 + 1.0 7 c3' c3a c3a 37.8749 + 1.0 7 c3a c3' n3m 0.0000 + 1.0 7 c3a c3' o1= 116.9445 + 1.0 7 c3a c3a n3m 37.8749 + 1.0 7 c3a n3m c3' 0.0000 + 1.0 7 o1= c3' o2 210.1813 + 1.0 7 c4 c3' o1= 77.5201 + 1.0 7 c4 c3' o2 19.1069 + 1.0 7 n3m c3' o1= 138.4954 + 1.0 9 h1 n2z n2t 14.9026 + 1.0 9 n2z n2t n1t 204.9909 + 1.0 9 n2t n2z c4 84.2075 + 1.0 9 n2z c4 h1 18.4621 + 1.0 9 n2z c4 c4 36.9309 + 1.0 10 h1 c4 si4 1.6561 + 1.0 10 c3a c3a si4 21.3938 + 1.0 10 c3a si4 h1 3.9264 + 1.0 10 c4 si4 c4 3.7419 + 1.0 10 c4 si4 h1 3.9340 + 1.0 10 c4 si4 si4 2.3030 + 1.0 10 h1 si4 h1 4.6408 + 1.0 10 h1 si4 si4 3.5172 + 1.0 10 si4 si4 si4 6.0704 + + +#bond-bond_1_3 compass + +> E = K(b,b') * (R - R0) * (R' - R0') + +!Ver Ref I J K L K(b,b') +!--- --- ----- ----- ----- ----- -------- + 1.0 1 c3a c3a c3a c3a 53.0000 + 1.0 1 c3a c3a c3a c4 2.5085 + 1.0 1 c3a c3a c3a h1 -6.2741 + 1.0 1 c4 c3a c3a h1 0.8743 + 1.0 1 h1 c3a c3a h1 -1.7077 + 1.0 1 c3a c3a c4 h1 -3.4826 + 1.0 3 c3a c3a c3a o2 -2.2436 + 1.0 3 h1 c3a c3a o2 -2.0517 + 1.0 3 c3a c3a o2 h1 1.1590 + + +#bond-angle compass + +> E = K * (R - R0) * (Theta - Theta0) + +!Ver Ref I J K K(b,theta) K(b',theta) +!---- --- ---- ---- ---- ---------- ----------- + 1.0 1 c3a c3a c3a 28.8708 + 1.0 1 c3a c3a c4 31.0771 47.0579 + 1.0 1 c3a c3a h1 20.0033 24.2183 + 1.0 1 c3a c4 h1 26.4608 11.7717 + 1.0 1 c4 c4 c4 8.0160 + 1.0 1 c4 c4 h1 20.7540 11.4210 + 1.0 1 h1 c4 h1 18.1030 + 1.0 2 h1 o2z si4 18.0902 31.0726 + 1.0 2 si4 o2z si4 28.6686 + 1.0 2 c4 si4 o2z 6.4278 20.5669 + 1.0 2 h1 si4 o2z 6.4278 20.5669 + 1.0 2 o2z si4 o2z 23.4380 + 1.0 3 c3a c3a o2 58.4790 107.6806 + 1.0 3 c4 c4 o2 2.6868 20.4033 + 1.0 3 h1 c4 o2 4.6189 55.3270 + 1.0 3 c3a o2 h1 53.8614 23.9224 + 1.0 3 c4 o2 c4 -2.8112 + 1.0 3 c4 o2 h1 28.5800 18.9277 + 1.0 4 c4 c4 n2= 19.2440 59.4220 + 1.0 4 h1 c4 n2= 6.4070 46.3730 + 1.0 4 h1 c4 p4= 19.8120 16.9400 + 1.0 4 c4 n2= h1 18.4860 7.8370 + 1.0 4 h1 n2= h1 8.4900 + 1.0 4 h1 n2= p4= 40.0630 90.7910 + 1.0 4 c4 p4= c4 12.8050 + 1.0 4 c4 p4= h1 11.1260 -19.4700 + 1.0 4 c4 p4= n2= -7.1280 26.3530 + 1.0 4 h1 p4= n2= -24.3830 72.9250 + 1.0 5 o1= n2o o1= -50.0000 + 1.0 5 o1= s2= o1= 45.0585 + 1.0 6 c3a c3a n3o 30.5211 59.8025 + 1.0 6 c4 c4 o2n 2.6868 20.4033 + 1.0 6 h1 c4 n3o 12.2491 30.5314 + 1.0 6 h1 c4 o2n 4.6189 55.3270 + 1.0 6 c3a n3o o1= 40.3757 92.1955 + 1.0 6 c4 n3o o1= 27.2141 93.9927 + 1.0 6 h1 n3o o1= -8.6275 58.6036 + 1.0 6 o1= n3o o1= 95.6936 + 1.0 7 c3' o2 c4 21.5366 -16.6748 + 1.0 7 c3' c4 h1 15.5988 14.6287 + 1.0 7 c3' n3m c3' 20.0533 + 1.0 7 c3' c3a c3a 23.6977 45.8865 + 1.0 7 c3a c3a n3m 35.8865 53.6977 + 1.0 7 c3a c3' o1= 72.8758 76.1093 + 1.0 7 o1= c3' o2 79.4497 57.0987 + 1.0 7 c4 c3' o1= 31.8455 46.6613 + 1.0 7 c4 c3' o2 1.3435 4.6978 + 1.0 7 n3m c3' o1= 62.7124 52.4045 + 1.0 9 h1 n2z n2t 37.4419 141.1218 + 1.0 9 n2z n2t n1t 25.5611 1.2222 + 1.0 9 n2t n2z c4 195.9722 88.2679 + 1.0 9 n2z c4 h1 61.9652 3.3182 + 1.0 9 n2z c4 c4 67.8888 34.8803 + 1.0 10 c3a c3a si4 14.5831 23.7679 + 1.0 10 h1 c4 si4 16.6908 18.2764 + 1.0 10 c3a si4 h1 22.5947 8.7811 + 1.0 10 c4 si4 c4 18.5805 + 1.0 10 c4 si4 h1 13.3961 7.4104 + 1.0 10 c4 si4 si4 16.9455 11.4377 + 1.0 10 h1 si4 h1 9.3467 + 1.0 10 h1 si4 si4 5.6630 2.0706 + 1.0 10 si4 si4 si4 8.9899 + + +#torsion_3 compass + +> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] } + +!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0 +!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------ + 1.0 1 c3a c3a c3a c3a 8.3667 0.0 1.2000 0.0 0.0000 0.0 + 1.0 1 c3a c3a c3a c4 0.0000 0.0 4.4072 0.0 0.0000 0.0 + 1.0 1 c3a c3a c3a h1 0.0000 0.0 3.9661 0.0 0.0000 0.0 + 1.0 1 c4 c3a c3a h1 0.0000 0.0 1.5590 0.0 0.0000 0.0 + 1.0 1 h1 c3a c3a h1 0.0000 0.0 2.3500 0.0 0.0000 0.0 + 1.0 1 c3a c3a c4 c3a -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c3a c3a c4 c4 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c3a c3a c4 h1 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 + 1.0 1 c3a c4 c4 h1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 + 1.0 1 c4 c4 c4 c4 0.0000 0.0 0.0514 0.0 -0.1430 0.0 + 1.0 1 c4 c4 c4 h1 0.0000 0.0 0.0316 0.0 -0.1681 0.0 + 1.0 1 h1 c4 c4 h1 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 + 1.0 1 * c3a c3a * 0.0000 0.0 4.5000 0.0 0.0000 0.0 + 1.0 1 * c4 c4 * 0.0000 0.0 0.0000 0.0 -0.1530 0.0 + 1.0 2 h1 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0500 0.0 + 1.0 2 h1 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0500 0.0 + 1.0 2 h1 o2z si4 o2z 0.0000 0.0 0.0000 0.0 -0.0500 0.0 + 1.0 2 si4 o2z si4 c4 0.0000 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 2 si4 o2z si4 h1 0.0000 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 2 si4 o2z si4 o2z -0.2250 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 2 * o2z si4 * 0.0000 0.0 0.0000 0.0 -0.0100 0.0 + 1.0 3 c3a c3a c3a o2 0.0000 0.0 4.8498 0.0 0.0000 0.0 + 1.0 3 h1 c3a c3a o2 0.0000 0.0 1.7234 0.0 0.0000 0.0 + 1.0 3 c3a c3a o2 c4 0.0000 0.0 1.5000 0.0 0.0000 0.0 + 1.0 3 c3a c3a o2 h1 -0.6900 0.0 0.5097 0.0 0.0095 0.0 + 1.0 3 c4 c4 c4 o2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 + 1.0 3 h1 c4 c4 o2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 + 1.0 3 o2 c4 c4 o2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 + 1.0 3 c4 c4 o2 c4 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 + 1.0 3 c4 c4 o2 h1 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 + 1.0 3 h1 c4 o2 c3a 0.9513 0.0 0.1155 0.0 0.0720 0.0 + 1.0 3 h1 c4 o2 c4 0.5302 0.0 0.0000 0.0 -0.3966 0.0 + 1.0 3 h1 c4 o2 h1 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 + 1.0 4 c3a c3a c3a p4= 0.0000 0.0 5.4770 0.0 0.0000 0.0 + 1.0 4 h1 c3a c3a p4= 0.0000 0.0 2.2700 0.0 0.0000 0.0 + 1.0 4 c3a c3a p4= h1 -0.2720 0.0 1.1900 0.0 0.0000 0.0 + 1.0 4 c3a c3a p4= n2= -0.2720 0.0 1.1900 0.0 0.0000 0.0 + 1.0 4 c4 c4 c4 n2= 0.0970 0.0 0.0720 0.0 -0.2580 0.0 + 1.0 4 h1 c4 c4 n2= -0.1510 0.0 0.0100 0.0 -0.1860 0.0 + 1.0 4 c4 c4 n2= h1 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 + 1.0 4 h1 c4 n2= h1 1.2660 0.0 -0.7740 0.0 0.0380 0.0 + 1.0 4 h1 c4 p4= c4 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 h1 c4 p4= h1 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 h1 c4 p4= n2= 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 h1 n2= p4= c3a 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 h1 n2= p4= c4 0.0000 0.0 0.0000 0.0 -0.3690 0.0 + 1.0 4 h1 n2= p4= h1 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 h1 n2= p4= o2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 p4= n2= p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 p4= n2= p4= n2= 1.8000 0.0 0.5000 0.0 2.0000 0.0 + 1.0 4 h1 n3 p4= h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 h1 n3 p4= n2= 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 h1 n3 p4= o2 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 4 h1 o2 p4= h1 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 h1 o2 p4= n2= 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 h1 o2 p4= o2 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 * o2 p4= * 5.7080 0.0 2.1180 0.0 0.0000 0.0 + 1.0 4 * c3a n2= * 0.0000 0.0 1.0000 0.0 0.0000 0.0 + 1.0 4 * c3a p4= * -0.2720 0.0 1.1900 0.0 0.0000 0.0 + 1.0 4 * c4 n2= * 0.0000 0.0 0.0000 0.0 -0.0200 0.0 + 1.0 4 * c4 p4= * 0.0000 0.0 0.0000 0.0 -0.0680 0.0 + 1.0 4 * n2= p4= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 4 * n3 p4= * 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 6 c3a c3a c3a n3o 0.0000 0.0 7.2124 0.0 0.0000 0.0 + 1.0 6 h1 c3a c3a n3o 0.0000 0.0 2.9126 0.0 0.0000 0.0 + 1.0 6 c3a c3a n3o o1= 0.0000 0.0 1.1600 0.0 0.0000 0.0 + 1.0 6 c4 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 6 h1 c4 n3o o1= 0.0000 0.0 0.0000 0.0 -0.3500 0.0 + 1.0 6 c4 c4 o2 n3o 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 + 1.0 6 o1= n3o o2 c4 0.0000 0.0 2.0000 0.0 0.0000 0.0 + 1.0 7 c3' c3a c3a c3a 0.0000 0.0 4.6282 0.0 0.0000 0.0 + 1.0 7 c3' c3a c3a h1 0.0000 0.0 2.1670 0.0 0.0000 0.0 + 1.0 7 c3' n3m c3a c3a 0.0000 0.0 0.6500 0.0 0.0000 0.0 + 1.0 7 c3' n3m c3' o1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 + 1.0 7 c3' o2 c4 c4 0.1302 0.0 -0.3250 0.0 0.1134 0.0 + 1.0 7 c3' o2 c4 h1 0.9513 0.0 0.1155 0.0 0.0000 0.0 + 1.0 7 c3a c3a c3' o1= 0.0000 0.0 0.7800 0.0 0.0000 0.0 + 1.0 7 c3a c3a c3a n3m 0.0000 0.0 3.4040 0.0 0.0000 0.0 + 1.0 7 c3a n3m c3' o1= 0.0000 0.0 2.0521 0.0 0.0000 0.0 + 1.0 7 c4 o2 c3' c4 -2.5594 0.0 2.2013 0.0 0.0325 0.0 + 1.0 7 c4 o2 c3' o1= 0.8905 0.0 3.2644 0.0 0.2646 0.0 + 1.0 7 o1= c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 7 o2 c3' c4 h1 0.0000 0.0 0.0000 0.0 0.0000 0.0 + 1.0 7 n3m c3a c3a h1 0.0000 0.0 3.4040 0.0 0.0000 0.0 + 1.0 9 h1 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.2637 0.0 + 1.0 9 c4 n2z n2t n1t 0.0000 0.0 0.0000 0.0 -0.1823 0.0 + 1.0 9 n2t n2z c4 h1 0.0000 0.0 0.0000 0.0 -0.2181 0.0 + 1.0 9 n2t n2z c4 c4 0.0000 0.0 0.0000 0.0 -0.2021 0.0 + 1.0 9 n2z c4 c4 h1 0.0000 0.0 0.0000 0.0 -0.2259 0.0 + 1.0 10 c3a c3a c3a si4 0.0000 0.0 4.3270 0.0 0.0000 0.0 + 1.0 10 h1 c3a c3a si4 0.0000 0.0 1.5093 0.0 0.0000 0.0 + 1.0 10 c3a c3a si4 * 0.0000 0.0 0.0000 0.0 -0.0231 0.0 + 1.0 10 c4 c4 si4 si4 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 + 1.0 10 * c4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + 1.0 10 * si4 si4 * 0.0000 0.0 0.0000 0.0 -0.0657 0.0 + + +#end_bond-torsion_3 compass + +> E = (R - R0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +! LEFT RIGHT +! ------------------------------- ------------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- + 1.0 1 c3a c3a c3a c3a -0.1185 6.3204 0.0000 + 1.0 1 c3a c3a c3a c4 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 + 1.0 1 c4 c3a c3a h1 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 + 1.0 1 h1 c3a c3a h1 0.0000 -0.6890 0.0000 + 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c3a c3a c4 h1 -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 + 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c4 c4 c4 c4 -0.0732 0.0000 0.0000 + 1.0 1 c4 c4 c4 h1 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 + 1.0 1 h1 c4 c4 h1 0.2130 0.3120 0.0777 + 1.0 3 c3a c3a c3a o2 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 + 1.0 3 h1 c3a c3a o2 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 + 1.0 3 c3a c3a o2 h1 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 + 1.0 3 c4 c4 c4 o2 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 + 1.0 3 h1 c4 c4 o2 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 + 1.0 3 o2 c4 c4 o2 1.0165 0.7553 -0.4609 + 1.0 3 c4 c4 o2 c4 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 + 1.0 3 c4 c4 o2 h1 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 + 1.0 3 h1 c4 o2 c4 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 + 1.0 3 h1 c4 o2 h1 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 + 1.0 7 o1= c3' n3m c3' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666 + 1.0 7 c4 c4 o2 c3' -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728 + 1.0 7 h1 c4 o2 c3' 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473 + 1.0 7 c4 c3' o2 c4 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 + 1.0 7 o1= c3' o2 c4 -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426 + 1.0 7 o1= c3' c4 h1 0.0536 0.0354 0.3853 2.9036 0.5307 0.1439 + 1.0 7 o2 c3' c4 h1 0.4160 -0.1140 0.7099 0.7800 1.3339 0.3268 + + +#middle_bond-torsion_3 compass + +> E = (R - R0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +!Ver Ref I J K L F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- -------- ------- ------- + 1.0 1 c3a c3a c3a c3a 27.5989 -2.3120 0.0000 + 1.0 1 c3a c3a c3a c4 0.0000 9.1792 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 -1.1521 0.0000 + 1.0 1 c4 c3a c3a h1 0.0000 3.9421 0.0000 + 1.0 1 h1 c3a c3a h1 0.0000 4.8228 0.0000 + 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 + 1.0 1 c3a c3a c4 h1 -5.5679 1.4083 0.3010 + 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 + 1.0 1 c4 c4 c4 c4 -17.7870 -7.1877 0.0000 + 1.0 1 c4 c4 c4 h1 -14.8790 -3.6581 -0.3138 + 1.0 1 h1 c4 c4 h1 -14.2610 -0.5322 -0.4864 + 1.0 3 c3a c3a c3a o2 0.0000 4.8255 0.0000 + 1.0 3 h1 c3a c3a o2 0.0000 5.5432 0.0000 + 1.0 3 c3a c3a o2 h1 1.1580 3.2697 3.5132 + 1.0 3 c4 c4 c4 o2 -21.8842 -7.6764 -0.6868 + 1.0 3 h1 c4 c4 o2 -16.7975 -1.2296 -0.2750 + 1.0 3 o2 c4 c4 o2 -17.2585 -3.6157 -0.8364 + 1.0 3 c4 c4 o2 c4 -5.9288 -2.7007 -0.3175 + 1.0 3 c4 c4 o2 h1 1.2472 0.0000 0.7485 + 1.0 3 h1 c4 o2 c4 -6.8007 -4.6546 -1.4101 + 1.0 3 h1 c4 o2 h1 0.0000 0.9241 -0.5889 + 1.0 4 c4 c4 c4 n2= 0.0000 0.0000 0.0000 + 1.0 4 h1 c4 c4 n2= -3.5150 -2.2980 -1.2770 + 1.0 4 c4 c4 n2= h1 -2.3800 2.5290 -0.7300 + 1.0 4 h1 c4 n2= h1 -0.4140 -2.8620 0.0070 + 1.0 4 p4= n2= p4= n2= 0.0000 0.0000 0.0000 + 1.0 7 c3' c3a c3a c3a 0.0000 3.8762 0.0000 + 1.0 7 o1= c3' n3m c3' -0.1118 -1.1990 0.6784 + 1.0 7 c4 c4 o2 c3' 9.9416 2.6421 2.2333 + 1.0 7 h1 c4 o2 c3' 7.7147 4.2557 -1.0118 + 1.0 7 o1= c3' c3a c3a 0.0000 2.4002 0.0000 + 1.0 7 c3a c3a c3a n3m 0.0000 5.2012 0.0000 + 1.0 7 c4 c3' o2 c4 1.3445 3.5515 -4.9202 + 1.0 7 o1= c3' o2 c4 0.4552 7.3091 0.2842 + 1.0 7 o1= c3' c4 h1 0.0000 0.0000 -1.0000 + 1.0 7 o2 c3' c4 h1 -13.7686 -2.5959 1.1934 + 1.0 7 h1 c3a c3a n3m 0.0000 5.2012 0.0000 + 1.0 10 c3a c3a c3a si4 0.0000 11.1576 0.0000 + 1.0 10 h1 c3a c3a si4 0.0000 6.2168 0.0000 + 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.3146 + 1.0 10 h1 c4 si4 h1 0.0000 0.0000 -0.5906 + 1.0 10 h1 c4 si4 si4 0.0000 0.0000 -0.1909 + 1.0 10 c4 si4 si4 h1 0.0000 0.0000 -0.6941 + 1.0 10 h1 si4 si4 h1 0.0000 0.0000 -0.6302 + + +#angle-torsion_3 compass + +> E = (Theta - Theta0) * +> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) } + +! LEFT RIGHT +! ------------------------------- ------------------------------- +!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3) +!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- ------- + 1.0 1 c3a c3a c3a c3a 1.9767 1.0239 0.0000 + 1.0 1 c3a c3a c3a c4 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 + 1.0 1 c4 c3a c3a h1 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 + 1.0 1 h1 c3a c3a h1 0.0000 2.4501 0.0000 + 1.0 1 c3a c3a c4 c4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c3a c3a c4 h1 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 + 1.0 1 c3a c4 c4 h1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 1 c4 c4 c4 c4 0.3886 -0.3139 0.1389 + 1.0 1 c4 c4 c4 h1 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 + 1.0 1 h1 c4 c4 h1 -0.8085 0.5569 -0.2466 + 1.0 3 c3a c3a c3a o2 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 + 1.0 3 h1 c3a c3a o2 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 + 1.0 3 c3a c3a o2 h1 -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 + 1.0 3 c4 c4 c4 o2 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 + 1.0 3 h1 c4 c4 o2 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 + 1.0 3 o2 c4 c4 o2 0.5511 0.9737 -0.6673 + 1.0 3 c4 c4 o2 c4 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 + 1.0 3 c4 c4 o2 h1 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 + 1.0 3 h1 c4 o2 c4 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 + 1.0 3 h1 c4 o2 h1 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 + 1.0 4 c4 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 + 1.0 4 h1 c4 c4 n2= -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 + 1.0 4 c4 c4 n2= h1 -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 + 1.0 4 h1 c4 n2= h1 -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 + 1.0 6 c3a c3a c3a n3o 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 + 1.0 6 h1 c3a c3a n3o 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 + 1.0 6 c3a c3a n3o o1= 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 + 1.0 6 h1 c4 n3o o1= 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 + 1.0 6 o1= n3o o2 c4 -3.0000 0.0000 0.0000 0.0000 0.0000 0.0000 + 1.0 7 o1= c3' n3m c3' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188 + 1.0 7 c4 c4 o2 c3' -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229 + 1.0 7 h1 c4 o2 c3' -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971 + 1.0 7 c4 c3' o2 c4 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 + 1.0 7 o1= c3' o2 c4 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327 + 1.0 7 o1= c3' c4 h1 -2.0667 0.7308 -0.2083 14.4728 0.3339 0.0800 + 1.0 7 o2 c3' c4 h1 -0.0241 1.4427 0.1212 13.2959 0.8005 -0.0071 + 1.0 10 c3a c3a c3a si4 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 + 1.0 10 h1 c3a c3a si4 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 + 1.0 10 c3a c3a si4 h1 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 + 1.0 10 h1 c4 si4 c4 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272 + + +#wilson_out_of_plane compass + +> E = K * (Chi - Chi0)^2 + +!Ver Ref I J K L K Chi0 +!---- --- ---- ---- ---- ---- ------- ---- + 1.0 1 c3a c3a c3a c3a 7.1794 0.0 + 1.0 1 c3a c3a c3a c4 7.8153 0.0 + 1.0 1 c3a c3a c3a h1 4.8912 0.0 + 1.0 3 c3a c3a c3a o2 13.0421 0.0 + 1.0 4 c3a c3a c3a n2= 8.0000 0.0 + 1.0 4 c3a c3a c3a p4= 6.7090 0.0 + 1.0 6 c3a c3a c3a n3o 0.9194 0.0 + 1.0 6 c3a n3o o1= o1= 36.2612 0.0 + 1.0 6 c4 n3o o1= o1= 44.3062 0.0 + 1.0 6 h1 n3o o1= o1= 38.5581 0.0 + 1.0 6 o1= n3o o1= o2 45.0000 0.0 + 1.0 7 c3' c3' n3m c3a 0.0000 0.0 + 1.0 7 c3' c3a c3a c3a 17.0526 0.0 + 1.0 7 c3' n3m c3' c3a 0.0000 0.0 + 1.0 7 c3a c3a n3m c3a 17.0526 0.0 +!1.0 7 c3a c3a c3a n3m 17.0526 0.0 + 1.0 7 c3a c3' n3m o1= 30.0000 0.0 +!1.0 7 c3a c3a c3' c3a 17.0526 0.0 +!1.0 7 c3a c3' o1= n3m 30.0000 0.0 + 1.0 7 c3a o1= c3' n3m 30.0000 0.0 + 1.0 7 c4 c3' o2 o1= 46.9264 0.0 + 1.0 10 c3a c3a si4 c3a 5.3654 0.0 + + +#angle-angle compass + +> E = K * (Theta - Theta0) * (Theta' - Theta0') + +! J' I' K' +!Ver Ref I J K K +!---- --- ---- ---- ---- ---- ------- + 1.0 1 c3a c3a c3a c3a 0.0000 + 1.0 1 c3a c3a c3a h1 0.0000 + 1.0 1 c3a c3a h1 c3a 0.0000 + 1.0 1 c4 c4 c3a h1 2.0403 + 1.0 1 h1 c4 c3a h1 3.0118 + 1.0 1 c3a c4 c4 h1 -1.8202 + 1.0 1 c4 c4 c4 c4 -0.1729 + 1.0 1 c4 c4 c4 h1 -1.3199 + 1.0 1 h1 c4 c4 h1 -0.4825 + 1.0 1 c3a c4 h1 c4 1.0827 + 1.0 1 c3a c4 h1 h1 2.3794 + 1.0 1 c4 c4 h1 c4 0.1184 + 1.0 1 c4 c4 h1 h1 0.2738 + 1.0 1 h1 c4 h1 h1 -0.3157 + 1.0 3 c3a c3a c3a o2 0.0000 + 1.0 3 c3a c3a o2 c3a 0.0000 + 1.0 3 c4 c4 c4 o2 -0.8330 + 1.0 3 h1 c4 c4 o2 2.5926 + 1.0 3 c4 c4 h1 o2 3.9177 + 1.0 3 h1 c4 h1 o2 2.4259 + 1.0 3 c4 c4 o2 c4 -3.5744 + 1.0 3 c4 c4 o2 h1 0.1689 + 1.0 3 h1 c4 o2 h1 2.1283 + 1.0 4 h1 c4 c4 n2= 1.0910 + 1.0 4 c4 c4 h1 n2= 2.7530 + 1.0 4 h1 c4 h1 n2= 1.7680 + 1.0 4 c4 c4 n2= h1 -1.3060 + 1.0 4 h1 c4 n2= h1 -2.9470 + 1.0 7 h1 c4 c3' o2 4.7955 + 1.0 7 c3' c4 h1 h1 -1.7653 + 1.0 11 h1 c4 c3' h1 0.0 + 1.0 10 h1 c4 h1 si4 0.0000 + 1.0 10 h1 c4 si4 h1 2.2050 + 1.0 10 c4 si4 c4 h1 3.3827 + 1.0 10 c4 si4 c4 si4 1.3465 + 1.0 10 h1 si4 c4 h1 4.6809 + 1.0 10 si4 si4 c4 si4 -5.6849 + 1.0 10 c4 si4 h1 c4 2.7963 + 1.0 10 c4 si4 h1 h1 4.4559 + 1.0 10 c4 si4 h1 si4 3.4758 + 1.0 10 h1 si4 h1 h1 2.0665 + 1.0 10 si4 si4 h1 si4 3.4924 + 1.0 10 c4 si4 si4 c4 2.0805 + 1.0 10 c4 si4 si4 h1 -2.9623 + 1.0 10 c4 si4 si4 si4 4.5272 + 1.0 10 h1 si4 si4 h1 1.6082 + 1.0 10 si4 si4 si4 h1 4.1996 + + +#angle-angle-torsion_1 compass + +> E = K * (Theta - Theta0) * (Theta' - Theta0') * cos(Phi) + +!Ver Ref I J K L K(Ang,Ang,Tor) +!---- --- ---- ---- ---- ---- -------------- + 1.0 1 c3a c3a c3a c3a 0.0000 + 1.0 1 c3a c3a c3a c4 -14.4097 + 1.0 1 c3a c3a c3a h1 -4.8141 + 1.0 1 c4 c3a c3a h1 4.4444 + 1.0 1 h1 c3a c3a h1 0.3598 + 1.0 1 c3a c3a c4 h1 -5.8888 + 1.0 1 c4 c4 c4 c4 -22.0450 + 1.0 1 c4 c4 c4 h1 -16.1640 + 1.0 1 h1 c4 c4 h1 -12.5640 + 1.0 3 c3a c3a c3a o2 -21.0247 + 1.0 3 h1 c3a c3a o2 4.2296 + 1.0 3 c3a c3a o2 h1 -4.6072 + 1.0 3 c4 c4 c4 o2 -29.0420 + 1.0 3 h1 c4 c4 o2 -20.2006 + 1.0 3 o2 c4 c4 o2 -14.0484 + 1.0 3 c4 c4 o2 c4 -19.0059 + 1.0 3 c4 c4 o2 h1 -12.1038 + 1.0 3 h1 c4 o2 c4 -16.4438 + 1.0 3 h1 c4 o2 h1 -10.5093 + 1.0 4 c4 c4 c4 n2= 0.0000 + 1.0 4 h1 c4 c4 n2= -27.5060 + 1.0 4 c4 c4 n2= h1 -8.8980 + 1.0 4 h1 c4 n2= h1 -9.6280 + 1.0 4 h1 c4 p4= c4 -25.5460 + 1.0 4 h1 c4 p4= h1 -16.0180 + 1.0 4 h1 c4 p4= n2= -19.9340 + 1.0 4 h1 n2= p4= c4 -11.1020 + 1.0 4 h1 n2= p4= h1 -3.7880 + 1.0 6 c3a c3a c3a n3o -34.9681 + 1.0 6 h1 c3a c3a n3o 2.1508 + 1.0 6 c3a c3a n3o o1= -18.0436 + 1.0 6 h1 c4 n3o o1= -16.2615 + 1.0 7 o1= c3' n3m c3' -3.3556 + 1.0 7 c4 c4 o2 c3' -15.7082 + 1.0 7 h1 c4 o2 c3' -13.1500 + 1.0 7 c4 c3' o2 c4 -12.2070 + 1.0 7 o1= c3' o2 c4 -32.9368 + 1.0 7 o1= c3' c4 h1 -23.1923 + 1.0 7 o2 c3' c4 h1 -13.9734 + 1.0 10 c4 si4 c4 h1 -17.5802 + 1.0 10 h1 si4 c4 h1 -12.9341 + 1.0 10 h1 c4 si4 si4 -13.3679 + 1.0 10 c4 si4 si4 h1 -16.9141 + 1.0 10 h1 si4 si4 h1 -10.8232 + 1.0 10 h1 si4 si4 si4 -12.2900 + + +#nonbond(9-6) compass + +> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6] +> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6) +> +> eps(ij) = 2 sqrt(eps(i) * eps(j)) * +> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6] + +@combination sixth-power +@type r-eps + +!Ver Ref I r eps +!---- --- ---- --------- --------- + 1.0 1 c3a 3.9150 0.0680 + 1.0 1 c4 3.8540 0.0620 + 1.0 1 c43 3.8540 0.0400 + 1.0 1 c44 3.8540 0.0200 + 1.0 1 h1 2.8780 0.0230 + 1.0 2 o2z 3.3000 0.0800 + 1.0 2 si4 4.4050 0.1980 + 1.0 2 si4c 4.2900 0.1310 + 1.0 3 c4o 3.8150 0.0680 + 1.0 3 h1o 1.0870 0.0080 + 1.0 3 o2 3.3000 0.0800 + 1.0 3 o2e 3.3000 0.1200 + 1.0 3 o2h 3.5800 0.0960 + 1.0 4 n2= 3.8300 0.0960 + 1.0 4 p4= 4.2950 0.0650 + 1.0 5 he 2.9000 0.0050 + 1.0 5 ne 3.2000 0.0550 + 1.0 5 ar 3.8800 0.2000 + 1.0 5 kr 4.3000 0.2800 + 1.0 5 xe 4.2600 0.3900 + 1.0 5 h1h 1.4210 0.0216 + 1.0 5 n1n 3.8008 0.0598 + 1.0 5 c1o 4.0120 0.0530 + 1.0 5 o1o 3.4758 0.0780 + 1.0 5 o1c 3.6020 0.0850 + 1.0 5 n1o 3.4600 0.1280 + 1.0 5 o1n 3.3000 0.1560 + 1.0 5 c2= 3.9150 0.0680 + 1.0 5 s2= 4.0470 0.1250 + 1.0 5 n2o 3.5290 0.3330 + 1.0 5 o1= 3.4300 0.1920 + 1.0 5 o1=* 3.3600 0.0670 + 1.0 5 s1= 4.0070 0.3130 + 1.0 6 n3o 3.7600 0.0480 + 1.0 6 o12 3.4000 0.0480 + 1.0 6 o2n 3.6500 0.2000 + 1.0 7 c3' 3.9000 0.0640 + 1.0 7 n3m 3.7200 0.1500 + 1.0 7 o2s 3.3000 0.0960 + 1.1 8 c4o 3.8700 0.0748 + 1.1 8 c41o 3.8700 0.1080 + 1.1 8 c43o 3.6700 0.0498 + 1.0 9 c4z 3.6500 0.0800 + 1.0 9 n1z 3.5200 0.0850 + 1.0 9 n2t 3.3000 0.0500 + 1.0 9 n2z 3.4000 0.1200 + + +#bond_increments compass + +!Ver Ref I J DeltaIJ DeltaJI +!---- --- ---- ---- ------- ------- + 1.0 1 c3a c3a 0.0000 0.0000 + 1.0 1 c3a c4 0.0000 0.0000 + 1.0 1 c3a h1 -0.1268 0.1268 + 1.0 1 c4 c4 0.0000 0.0000 + 1.0 1 c4 h1 -0.0530 0.0530 + 1.0 2 o2z si4 -0.2225 0.2225 + 1.0 3 c3a o2e 0.0420 -0.0420 + 1.0 3 c3a o2h 0.0420 -0.0420 + 1.0 3 c4 o2e 0.1600 -0.1600 + 1.0 3 c4 o2h 0.1600 -0.1600 + 1.0 3 h1 o2 0.4200 -0.4200 + 1.0 3 h1 o2h 0.4200 -0.4200 + 1.0 4 c3a n2= 0.1990 -0.1990 + 1.0 4 c3a p4= -0.0600 0.0600 + 1.0 4 c4 n2= 0.3450 -0.3450 + 1.0 4 c4 p4= -0.0500 0.0500 + 1.0 4 cl1p p4= -0.1200 0.1200 + 1.0 4 f1p p4= -0.1800 0.1800 + 1.0 4 h1 n2= 0.3280 -0.3280 + 1.0 4 h1 p4= -0.0500 0.0500 + 1.0 4 n2= n2= 0.0000 0.0000 + 1.0 4 n2= n3 0.0250 -0.0250 + 1.0 4 n2= o2 -0.0430 0.0430 + 1.0 4 n2= p4= -0.3500 0.3500 + 1.0 4 n3 p4= -0.1200 0.1200 + 1.0 4 o2 p4= -0.1400 0.1400 + 1.0 5 c1o o1c -0.0203 0.0203 + 1.0 5 c2= o1= 0.4000 -0.4000 + 1.0 5 c2= s1= 0.0258 -0.0258 + 1.0 5 n2o o1= 0.0730 -0.0730 + 1.0 5 h1h h1h 0.0000 0.0000 + 1.0 5 n1n n1n 0.0000 0.0000 + 1.0 5 n1o o1n 0.0288 -0.0288 + 1.0 5 o1= s2= -0.2351 0.2351 + 1.0 5 o1o o1o 0.0000 0.0000 + 1.0 6 c3a n3o 0.2390 -0.2390 + 1.0 6 c4 n3o 0.2100 -0.2100 + 1.0 6 c4 o2n 0.3170 -0.3170 + 1.0 6 h1 n3o 0.1880 -0.1880 + 1.0 6 n3o o1= 0.4280 -0.4280 + 1.0 6 n3o o2n 0.0010 -0.0010 + 1.0 7 c3' o2e 0.1120 -0.1120 + 1.0 7 c3' c4 0.0000 0.0000 + 1.0 7 c3' o1= 0.4500 -0.4500 + 1.0 7 c3' c3a 0.0350 -0.0350 + 1.0 7 c3' n3m 0.0000 0.0000 + 1.0 7 c3a n3m 0.0950 -0.0950 + 1.1 8 h1 o2h 0.4100 -0.4100 + 1.0 9 n2z c4 -0.3110 0.3110 + 1.0 9 n2z h1 -0.3350 0.3350 + 1.0 9 n2t n1t 0.3860 -0.3860 + 1.0 9 n2t n2z 0.2470 -0.2470 + 1.0 10 c3a si4 -0.1170 0.1170 + 1.0 10 c4 si4 -0.1350 0.1350 + 1.0 10 h1 si4 -0.1260 0.1260 + +#templates compass + +type: ? + ! anything + template: (>*) +end_type + +type: ar + ! Argon atom + template: (>Ar) +end_type + +type:c1o + ! Carbon in CO + template: [>C[~O]] +end_type + +type:c2= + ! Carbon in =C= (e.g. CO2, CS2) + template: [>C[~*][~*]] +end_type + +type:c3' + ! Carbonyl carbon [one polar substituent such as O,N] + ! e.g. amide, acid and ester + template: (>C (~O) (~*) (~*)) + atom_test:1 + hybridization:sp2 + end_test + atom_test:3 + allowed_elements: C, H + end_test + atom_test:4 + allowed_elements: O, N + end_test +end_type + +type:c3a + ! SP2 aromatic carbon + template:(>C(~*)(~*)(~*)) + atom_test:1 + hybridization: SP2 + aromaticity:AROMATIC + end_test +end_type + +type:c3a + ! Transferred from pcff - may not be required. + ! This is used for aromatic carbons that fail the aromaticity test because + ! the current ring checker is too lame to figure on a ring with more than + ! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict + ! with the above 'c3a' definition. This can be removed when the ring checker + ! is made more robust. + template: [>C(-*)(:*)(:*)] + atom_test:1 + hybridization:SP2 + aromaticity:NON_AROMATIC + end_test +end_type + +type:c4 + ! generic SP3 carbon + template: (>C(-*)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type:c41o + ! Carbon, sp3, in methanol (and dimethyl ether?) + template: [>C(-O(-*))(-H)(-H)(-H)] + atom_test:1 + hybridization:SP3 + end_test + atom_test:3 + allowed_elements:C,H +end_type + +type: c43 + ! sp3 carbon with 1 h and 3 heavy atoms + template: (>C(-H)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + atom_test:3 + disallowed_elements:H + atom_test:4 + disallowed_elements:H + atom_test:5 + disallowed_elements:H + end_test +end_type + +type:c43o + ! Carbon, sp3, in secondary alcohols + template: [>C(-O(-H))(-H)(-C)(-C)] + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: c44 + ! sp3 carbon with four heavy atoms attached + template: (>C(-*)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + atom_test:2 + disallowed_elements:H + atom_test:3 + disallowed_elements:H + atom_test:4 + disallowed_elements:H + atom_test:5 + disallowed_elements:H + end_test +end_type + +type: c4o + ! alpha carbon (e.g. alpha to oxygen in ethers and alcohols) + template: (>C(-O)(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: c4z + ! Carbon, sp3, bonded to -N3 (azides) + template: (>C(-N(~N(~N)))(-*)(-*)(-*)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type:h1 + ! nonpolar hydrogen + template: (>H (-*) ) + atom_test:2 + allowed_elements:C,Si + end_test +end_type + +type:h1h + ! Hydrogen in H2 + template: [>H[-H]] +end_type + +type:h1o + ! strongly polar hydrogen (bonded to fluorine, nitrogen, Oxygen - h* in pcff) + template: (>H(-*)) + atom_test:2 + allowed_elements:O,N,F + end_test +end_type + +type: he + ! Helium atom + template: (>He) +end_type + +type: kr + ! Krypton atom + template: (>Kr) +end_type + +type:n1n + ! Nitrogen in N2 + template: [>N[~N]] +end_type + +type:n1o + ! Nitrogen in NO + template: [>N[~O]] +end_type + +type:n1z + ! Nitrogen, terminal atom in -N3 + template: [>N[~N[~N(~*)]]] +end_type + +type:n2= + ! Nitrogen (in phosphazenes, or generic???) + template: [>N(~*)(~*)] +end_type + +type:n2o + ! Nitrogen in NO2 + template: [>N[~O][~O]] +end_type + +type:n2t + ! Nitrogen, central atom in -N3 + template: [>N[~N][~N(~*)]] +end_type + +type:n2z + ! Nitrogen, first atom in -N3 + template: (>N[~N[~N]](~*)) +end_type + +type: n3m + ! sp3 nitrogen in amides without hydrogen + template: (>N(-C[=O])(-C)(-C)) + atom_test:1 + hybridization:SP3 + end_test +end_type + +type: n3o + ! Nitrogen in nitro group + template: (>N[~O][~O](~O(~C))) +end_type + +type: ne + ! Neon atom + template: (>Ne) +end_type + +type:o1= + ! Oxygen in NO2 and SO2 [and carbonyl] + template: (>O(~*)) + atom_test:2 + allowed_elements:N,S,C + end_test +end_type + +type:o1=* + ! Oxygen in CO2 + template: [>O[~C[~O]]] +end_type + +type:o12 + ! Oxygen in nitro group -NO2 + template: [>O[~N[~O](~*)]] +end_type + +type:o1c + ! Oxygen in CO + template: [>O[~C]] +end_type + +type:o1n + ! Oxygen in NO + template: [>O[~N]] +end_type + +type:o1o + ! Oxygen in O2 + template: [>O[~O]] +end_type + +type:o2 + ! Generic oxygen with two bonds attached + template: [>O(~*)(~*)] +end_type + +type:o2e + ! Ether oxygen + template: [>O(-C)(-C)] + atom_test: 1 + aromaticity:NON_AROMATIC + end_test +end_type + +type:o2h + ! Hydroxyl oxygen + template: (>O[-H](~*)) +end_type + +type:o2n + ! Oxygen in nitrates + template: (>O[~N[~O][~O]](~C)) +end_type + +type:o2s + ! Ester oxygen + template: (>O[~C[~O](~*)](~C)) +end_type + +type: o2z + ! Oxygen in siloxanes and zeolites + template: (>O(-Si)(-*) ) + atom_test: 3 + allowed_elements: Si, H + end_test +end_type + +type: p4= + ! Phosphorous [in phosphazenes] + template: (>P(~*)(~*)(~*)(~*)) +end_type + +type:s1= + ! Sulfur in CS2 + template: [>S[~C[~S]]] +end_type + +type:s2= + ! Sulfur in SO2 + template: [>S[~O][~O]] +end_type + +type: si4 + ! Generic silicon with four bonds attached + template: (>Si(-*)(-*)(-*)(-*)) +end_type + +type: si4c + ! A subset of si4, non-hydrogen atom attached [siloxanes??] + template: (>Si(-O)(-*)(-*)(-*)) + atom_test: 3 + allowed_elements: O, C + end_test + atom_test: 4 + allowed_elements: O, C + end_test + atom_test: 5 + allowed_elements: O, C + end_test +end_type + +type: xe + ! Xenon atom + template: (>Xe) +end_type + +precedence: +(? + (ar) + (c1o) + (c2=) + (c3a) (c3') + (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) ) + (h1) (h1h) (h1o) + (he) + (kr) + (n1n) (n1o) (n1z) + (n2= (n2o) (n2t) (n2z) ) + (n3m) (n3o) + (ne) + (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o) + (o2 (o2e(o2s)) (o2h) (o2n) (o2z) ) + (p4=) + (s1=) + (s2=) + (si4 (si4c) ) + (xe) +) +end_precedence + + + +#reference 1 +@Author tester +@Date 01-Jun-09 +Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998) + +This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that +we neither support this version, nor make any warranty as to the correctness of the parameters. +We have checked the numbers against the literature, but of course there may still be errors, +including errors of interpretation. Also, the current version of COMPASS may well be different +that that originally published. + +If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com + +#reference 2 +@Author tester +@Date 27-Jun-09 +Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z) + +#reference 3 +@Author tester +@Date 27-Jun-09 +Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997) + +#reference 4 +@Author tester +@Date 30-Jun-09 +Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998) + +#reference 5 +@Author tester +@Date 28-Jun-09 +Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000) + +#reference 6 +@Author tester +@Date 29-Jun-09 +Parameters for nitrate esters from JPC B104, 2477-89 (2000) + +#reference 7 +@Author tester +@Date 30-Jun-09 +Parameters for Ultem (imides) from Polymer 43, 599-607 (2002) + +#reference 8 +@Author tester +@Date 30-Jun-09 +Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004) + +#reference 9 +@Author tester +@Date 30-Jun-09 +Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004) + +#reference 10 +@Author tester +@Date 02-Jul-09 +Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff) diff --git a/tools/moltemplate/moltemplate/force_fields/compass_published.lt b/tools/moltemplate/moltemplate/force_fields/compass_published.lt new file mode 100644 index 0000000000..3ec7595f28 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/compass_published.lt @@ -0,0 +1,4148 @@ +# This file was generated automatically using: +# msifrc2lt.py -name COMPASS < compass_published.frc > compass_published.lt + +# This is an incomplete version of the COMPASS force field based on available +# public sources. Parameters for common atoms and many groups are missing +# (for example, sp2 carbons and the NH2 amine group). The commercial version +# of COMPASS is much larger and presumably includes more up to date +# parameters and parameters for a wider range of atom types and molecule types. +# (However files containing those force field parameters have not been publicly +# disclosed.) We would like to thank Materials Design Inc. for collecting +# these force field parameters and making them publicly available. + +# USAGE: You can create molecules using this force-field this way: +# +# MyMolecule inherits COMPASS { +# # atom-id mol-id atom-type charge X Y Z +# write('Data Atoms') { +# $atom:C1 $mol @atom:c4 0.00 -0.6695 0.000000 0.000000 +# $atom:H11 $mol @atom:h1 0.00 -1.234217 -0.854458 0.000000 +# : : : : : : +# } +# } +# +# You can omit the atom charge in your molecule definition. +# (Partial charges will be assigned later according to the force field rules.) +# Responsibility for choosing the atom types (eg "@atom:c4", "@atom:h1") falls +# on the user. You must select the type of each atom in the molecule carefully +# by looking at the description in the "Data Masses" section of this file +# (see below), and looking for a reasonable match. If your simulation is +# non-neutral, or moltemplate complains that you have missing bond, angle, or +# dihedral types, this means at least one of your atom types is incorrect. + + + +COMPASS { + + + # AtomType Mass # "Description" (version, reference) + + write_once("Data Masses") { + @atom:ar 39.944 # Ar, "argon" (ver=1.0, ref=5) + @atom:c3a 12.01115 # C, "aromatic carbon" (ver=1.0, ref=1) + @atom:c1o 12.01115 # C, "carbon in CO" (ver=1.0, ref=5) + @atom:c2= 12.01115 # C, "carbon in CO2 and CS2" (ver=1.0, ref=5) + @atom:c3prime 12.01115 # C, "carbonyl carbon [one polar substituent]" (ver=1.0, ref=7) + @atom:c4 12.01115 # C, "generic sp3 carbon" (ver=1.0, ref=1) + @atom:c41o 12.01115 # C, "carbon, sp3, in methanol" (ver=1.0, ref=8) + @atom:c43o 12.01115 # C, "carbon, sp3 in secondary alcohols" (ver=1.0, ref=8) + @atom:c43 12.01115 # C, "sp3 carbon with three heavy atoms attached" (ver=1.0, ref=1) + @atom:c44 12.01115 # C, "sp3 carbon with four heavy atoms attached" (ver=1.0, ref=1) + @atom:c4o 12.01115 # C, "alpha carbon" (ver=1.0, ref=3) + @atom:c4z 12.01115 # C, "carbon, sp3, bonded to -N3" (ver=1.0, ref=9) + @atom:h1 1.00797 # H, "nonpolar hydrogen" (ver=1.0, ref=1) + @atom:h1h 1.00797 # H, "hydrogen in H2" (ver=1.0, ref=5) + @atom:h1o 1.00797 # H, "strongly polar hydrogen, bonded to O,F" (ver=1.0, ref=3) + @atom:he 4.003 # He, "helium" (ver=1.0, ref=5) + @atom:kr 83.8 # Kr, "krypton" (ver=1.0, ref=5) + @atom:n1n 14.0067 # N, "nitrogen in N2" (ver=1.0, ref=5) + @atom:n1o 14.0067 # N, "nitrogen in NO" (ver=1.0, ref=5) + @atom:n1z 14.0067 # N, "nitrogen, terminal atom in -N3" (ver=1.0, ref=5) + @atom:n2= 14.0067 # N, "nitrogen" (ver=1.0, ref=4) + @atom:n2o 14.0067 # N, "nitrogen in NO2" (ver=1.0, ref=5) + @atom:n2t 14.0067 # N, "nitrogen, central atom in -N3" (ver=1.0, ref=9) + @atom:n2z 14.0067 # N, "nitrogen, first atom in -N3" (ver=1.0, ref=9) + @atom:n3m 14.0067 # N, "sp3 nitrogen in amides without hydrogen" (ver=1.0, ref=7) + @atom:n3o 14.0067 # N, "nitrogen in nitro group" (ver=1.0, ref=6) + @atom:ne 20.183 # Ne, "neon" (ver=1.0, ref=5) + @atom:o1= 15.9994 # O, "oxygen in NO2 and SO2 [and carbonyl]" (ver=1.0, ref=5) + @atom:o1=star 15.9994 # O, "oxygen in CO2" (ver=1.0, ref=5) + @atom:o12 15.9994 # O, "oxygen in nitro group (-NO2)" (ver=1.0, ref=6) + @atom:o1c 15.9994 # O, "oxygen in CO" (ver=1.0, ref=5) + @atom:o1n 15.9994 # O, "oxygen in NO" (ver=1.0, ref=5) + @atom:o1o 15.9994 # O, "oxygen in O2" (ver=1.0, ref=5) + @atom:o2 15.9994 # O, "generic oxygen with two bonds attached" (ver=1.0, ref=2) + @atom:o2e 15.9994 # O, "ether oxygen" (ver=1.0, ref=3) + @atom:o2h 15.9994 # O, "hydroxyl oxygen" (ver=1.0, ref=3) + @atom:o2n 15.9994 # O, "oxygen in nitrates" (ver=1.0, ref=6) + @atom:o2s 15.9994 # O, "ester oxygen" (ver=1.0, ref=7) + @atom:o2z 15.9994 # O, "oxygen, in siloxanes and zeolites" (ver=1.0, ref=2) + @atom:p4= 30.9738 # P, "phosphorous" (ver=1.0, ref=4) + @atom:s1= 32.064 # S, "sulfur in CS2" (ver=1.0, ref=5) + @atom:s2= 32.064 # S, "sulfur in SO2" (ver=1.0, ref=5) + @atom:si4 28.086 # Si, "generic silicon with four bonds attached" (ver=1.0, ref=2) + @atom:si4c 28.086 # Si, "a subset of si4, non-hydrogen atom attached [siloxanes]" (ver=1.0, ref=2) + @atom:xe 131.3 # Xe, "xenon" (ver=1.0, ref=5) + } #(end of atom masses) + + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using abovee are equivalent to the complete + # @atom names used below: + + replace{ @atom:ar @atom:ar,par,bar,aar,dar,iar } + replace{ @atom:c3a @atom:c3a,pc3a,bc3a,ac3a,dc3a,ic3a } + replace{ @atom:c1o @atom:c1o,pc1o,bc1o,ac1o,dc1o,ic1o } + replace{ @atom:c2= @atom:c2=,pc2=,bc2=,ac2=,dc2=,ic2= } + replace{ @atom:c3prime @atom:c3prime,pc3prime,bc3prime,ac3prime,dc3prime,ic3prime } + replace{ @atom:c4 @atom:c4,pc4,bc4,ac4,dc4,ic4 } + replace{ @atom:c41o @atom:c41o,pc41o,bc4,ac4,dc4,ic4 } + replace{ @atom:c43o @atom:c43o,pc43o,bc4,ac4,dc4,ic4 } + replace{ @atom:c43 @atom:c43,pc43,bc4,ac4,dc4,ic4 } + replace{ @atom:c44 @atom:c44,pc44,bc4,ac4,dc4,ic4 } + replace{ @atom:c4o @atom:c4o,pc4o,bc4,ac4,dc4,ic4 } + replace{ @atom:c4z @atom:c4z,pc4z,bc4,ac4,dc4,ic4 } + replace{ @atom:h1 @atom:h1,ph1,bh1,ah1,dh1,ih1 } + replace{ @atom:h1h @atom:h1h,ph1h,bh1h,ah1,dh1,ih1 } + replace{ @atom:h1o @atom:h1o,ph1o,bh1,ah1,dh1,ih1 } + replace{ @atom:he @atom:he,phe,bhe,ahe,dhe,ihe } + replace{ @atom:kr @atom:kr,pkr,bkr,akr,dkr,ikr } + replace{ @atom:n1n @atom:n1n,pn1n,bn1n,an1n,dn1n,in1n } + replace{ @atom:n1o @atom:n1o,pn1o,bn1o,an1o,dn1o,in1o } + replace{ @atom:n1z @atom:n1z,pn1z,bn1t,an1t,dn1t,in1t } + replace{ @atom:n2= @atom:n2=,pn2=,bn2=,an2=,dn2=,in2= } + replace{ @atom:n2o @atom:n2o,pn2o,bn2o,an2o,dn2o,in2o } + replace{ @atom:n2t @atom:n2t,pn2t,bn2t,an2t,dn2t,in2t } + replace{ @atom:n2z @atom:n2z,pn2z,bn2z,an2z,dn2z,in2z } + replace{ @atom:n3m @atom:n3m,pn3m,bn3m,an3m,dn3m,in3m } + replace{ @atom:n3o @atom:n3o,pn3o,bn3o,an3o,dn3o,in3o } + replace{ @atom:ne @atom:ne,pne,bne,ane,dne,ine } + replace{ @atom:o1= @atom:o1=,po1=,bo1=,ao1=,do1=,io1= } + replace{ @atom:o1=star @atom:o1=star,po1=star,bo1=,ao1=,do1=,io1= } + replace{ @atom:o12 @atom:o12,po12,bo1=,ao1=,do1=,io1= } + replace{ @atom:o1c @atom:o1c,po1c,bo1c,ao1c,do1c,io1c } + replace{ @atom:o1n @atom:o1n,po1n,bo1n,ao1n,do1n,io1n } + replace{ @atom:o1o @atom:o1o,po1o,bo1o,ao1o,do1o,io1o } + replace{ @atom:o2 @atom:o2,po2,bo2,ao2,do2,io2 } + replace{ @atom:o2e @atom:o2e,po2e,bo2e,ao2,do2,io2 } + replace{ @atom:o2h @atom:o2h,po2h,bo2h,ao2,do2,io2 } + replace{ @atom:o2n @atom:o2n,po2n,bo2n,ao2n,do2,io2 } + replace{ @atom:o2s @atom:o2s,po2s,bo2e,ao2,do2,io2 } + replace{ @atom:o2z @atom:o2z,po2z,bo2z,ao2z,do2z,io2z } + replace{ @atom:p4= @atom:p4=,pp4=,bp4=,ap4=,dp4=,ip4= } + replace{ @atom:s1= @atom:s1=,ps1=,bs1=,as1=,ds1=,is1= } + replace{ @atom:s2= @atom:s2=,ps2=,bs2=,as2=,ds2=,is2= } + replace{ @atom:si4 @atom:si4,psi4,bsi4,asi4,dsi4,isi4 } + replace{ @atom:si4c @atom:si4c,psi4c,bsi4,asi4,dsi4,isi4 } + replace{ @atom:xe @atom:xe,pxe,bxe,axe,dxe,ixe } + + + + + # --------------- Non-Bonded Interactions: --------------------- + # Syntax: + # pair_coeff AtomType1 AtomType2 pair_style_name parameters... + + write_once("In Settings") { + pair_coeff @atom:*,pc3a,b*,a*,d*,i* @atom:*,pc3a,b*,a*,d*,i* lj/class2/coul/long 0.0680 3.9150 # (ver=1.0, ref=1) + pair_coeff @atom:*,pc4,b*,a*,d*,i* @atom:*,pc4,b*,a*,d*,i* lj/class2/coul/long 0.0620 3.8540 # (ver=1.0, ref=1) + pair_coeff @atom:*,pc43,b*,a*,d*,i* @atom:*,pc43,b*,a*,d*,i* lj/class2/coul/long 0.0400 3.8540 # (ver=1.0, ref=1) + pair_coeff @atom:*,pc44,b*,a*,d*,i* @atom:*,pc44,b*,a*,d*,i* lj/class2/coul/long 0.0200 3.8540 # (ver=1.0, ref=1) + pair_coeff @atom:*,ph1,b*,a*,d*,i* @atom:*,ph1,b*,a*,d*,i* lj/class2/coul/long 0.0230 2.8780 # (ver=1.0, ref=1) + pair_coeff @atom:*,po2z,b*,a*,d*,i* @atom:*,po2z,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.3000 # (ver=1.0, ref=2) + pair_coeff @atom:*,psi4,b*,a*,d*,i* @atom:*,psi4,b*,a*,d*,i* lj/class2/coul/long 0.1980 4.4050 # (ver=1.0, ref=2) + pair_coeff @atom:*,psi4c,b*,a*,d*,i* @atom:*,psi4c,b*,a*,d*,i* lj/class2/coul/long 0.1310 4.2900 # (ver=1.0, ref=2) + pair_coeff @atom:*,pc4o,b*,a*,d*,i* @atom:*,pc4o,b*,a*,d*,i* lj/class2/coul/long 0.0748 3.8700 # (ver=1.1, ref=8) + pair_coeff @atom:*,ph1o,b*,a*,d*,i* @atom:*,ph1o,b*,a*,d*,i* lj/class2/coul/long 0.0080 1.0870 # (ver=1.0, ref=3) + pair_coeff @atom:*,po2,b*,a*,d*,i* @atom:*,po2,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.3000 # (ver=1.0, ref=3) + pair_coeff @atom:*,po2e,b*,a*,d*,i* @atom:*,po2e,b*,a*,d*,i* lj/class2/coul/long 0.1200 3.3000 # (ver=1.0, ref=3) + pair_coeff @atom:*,po2h,b*,a*,d*,i* @atom:*,po2h,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.5800 # (ver=1.0, ref=3) + pair_coeff @atom:*,pn2=,b*,a*,d*,i* @atom:*,pn2=,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.8300 # (ver=1.0, ref=4) + pair_coeff @atom:*,pp4=,b*,a*,d*,i* @atom:*,pp4=,b*,a*,d*,i* lj/class2/coul/long 0.0650 4.2950 # (ver=1.0, ref=4) + pair_coeff @atom:*,phe,b*,a*,d*,i* @atom:*,phe,b*,a*,d*,i* lj/class2/coul/long 0.0050 2.9000 # (ver=1.0, ref=5) + pair_coeff @atom:*,pne,b*,a*,d*,i* @atom:*,pne,b*,a*,d*,i* lj/class2/coul/long 0.0550 3.2000 # (ver=1.0, ref=5) + pair_coeff @atom:*,par,b*,a*,d*,i* @atom:*,par,b*,a*,d*,i* lj/class2/coul/long 0.2000 3.8800 # (ver=1.0, ref=5) + pair_coeff @atom:*,pkr,b*,a*,d*,i* @atom:*,pkr,b*,a*,d*,i* lj/class2/coul/long 0.2800 4.3000 # (ver=1.0, ref=5) + pair_coeff @atom:*,pxe,b*,a*,d*,i* @atom:*,pxe,b*,a*,d*,i* lj/class2/coul/long 0.3900 4.2600 # (ver=1.0, ref=5) + pair_coeff @atom:*,ph1h,b*,a*,d*,i* @atom:*,ph1h,b*,a*,d*,i* lj/class2/coul/long 0.0216 1.4210 # (ver=1.0, ref=5) + pair_coeff @atom:*,pn1n,b*,a*,d*,i* @atom:*,pn1n,b*,a*,d*,i* lj/class2/coul/long 0.0598 3.8008 # (ver=1.0, ref=5) + pair_coeff @atom:*,pc1o,b*,a*,d*,i* @atom:*,pc1o,b*,a*,d*,i* lj/class2/coul/long 0.0530 4.0120 # (ver=1.0, ref=5) + pair_coeff @atom:*,po1o,b*,a*,d*,i* @atom:*,po1o,b*,a*,d*,i* lj/class2/coul/long 0.0780 3.4758 # (ver=1.0, ref=5) + pair_coeff @atom:*,po1c,b*,a*,d*,i* @atom:*,po1c,b*,a*,d*,i* lj/class2/coul/long 0.0850 3.6020 # (ver=1.0, ref=5) + pair_coeff @atom:*,pn1o,b*,a*,d*,i* @atom:*,pn1o,b*,a*,d*,i* lj/class2/coul/long 0.1280 3.4600 # (ver=1.0, ref=5) + pair_coeff @atom:*,po1n,b*,a*,d*,i* @atom:*,po1n,b*,a*,d*,i* lj/class2/coul/long 0.1560 3.3000 # (ver=1.0, ref=5) + pair_coeff @atom:*,pc2=,b*,a*,d*,i* @atom:*,pc2=,b*,a*,d*,i* lj/class2/coul/long 0.0680 3.9150 # (ver=1.0, ref=5) + pair_coeff @atom:*,ps2=,b*,a*,d*,i* @atom:*,ps2=,b*,a*,d*,i* lj/class2/coul/long 0.1250 4.0470 # (ver=1.0, ref=5) + pair_coeff @atom:*,pn2o,b*,a*,d*,i* @atom:*,pn2o,b*,a*,d*,i* lj/class2/coul/long 0.3330 3.5290 # (ver=1.0, ref=5) + pair_coeff @atom:*,po1=,b*,a*,d*,i* @atom:*,po1=,b*,a*,d*,i* lj/class2/coul/long 0.1920 3.4300 # (ver=1.0, ref=5) + pair_coeff @atom:*,po1=star,b*,a*,d*,i* @atom:*,po1=star,b*,a*,d*,i* lj/class2/coul/long 0.0670 3.3600 # (ver=1.0, ref=5) + pair_coeff @atom:*,ps1=,b*,a*,d*,i* @atom:*,ps1=,b*,a*,d*,i* lj/class2/coul/long 0.3130 4.0070 # (ver=1.0, ref=5) + pair_coeff @atom:*,pn3o,b*,a*,d*,i* @atom:*,pn3o,b*,a*,d*,i* lj/class2/coul/long 0.0480 3.7600 # (ver=1.0, ref=6) + pair_coeff @atom:*,po12,b*,a*,d*,i* @atom:*,po12,b*,a*,d*,i* lj/class2/coul/long 0.0480 3.4000 # (ver=1.0, ref=6) + pair_coeff @atom:*,po2n,b*,a*,d*,i* @atom:*,po2n,b*,a*,d*,i* lj/class2/coul/long 0.2000 3.6500 # (ver=1.0, ref=6) + pair_coeff @atom:*,pc3prime,b*,a*,d*,i* @atom:*,pc3prime,b*,a*,d*,i* lj/class2/coul/long 0.0640 3.9000 # (ver=1.0, ref=7) + pair_coeff @atom:*,pn3m,b*,a*,d*,i* @atom:*,pn3m,b*,a*,d*,i* lj/class2/coul/long 0.1500 3.7200 # (ver=1.0, ref=7) + pair_coeff @atom:*,po2s,b*,a*,d*,i* @atom:*,po2s,b*,a*,d*,i* lj/class2/coul/long 0.0960 3.3000 # (ver=1.0, ref=7) + pair_coeff @atom:*,pc41o,b*,a*,d*,i* @atom:*,pc41o,b*,a*,d*,i* lj/class2/coul/long 0.1080 3.8700 # (ver=1.1, ref=8) + pair_coeff @atom:*,pc43o,b*,a*,d*,i* @atom:*,pc43o,b*,a*,d*,i* lj/class2/coul/long 0.0498 3.6700 # (ver=1.1, ref=8) + pair_coeff @atom:*,pc4z,b*,a*,d*,i* @atom:*,pc4z,b*,a*,d*,i* lj/class2/coul/long 0.0800 3.6500 # (ver=1.0, ref=9) + pair_coeff @atom:*,pn1z,b*,a*,d*,i* @atom:*,pn1z,b*,a*,d*,i* lj/class2/coul/long 0.0850 3.5200 # (ver=1.0, ref=9) + pair_coeff @atom:*,pn2t,b*,a*,d*,i* @atom:*,pn2t,b*,a*,d*,i* lj/class2/coul/long 0.0500 3.3000 # (ver=1.0, ref=9) + pair_coeff @atom:*,pn2z,b*,a*,d*,i* @atom:*,pn2z,b*,a*,d*,i* lj/class2/coul/long 0.1200 3.4000 # (ver=1.0, ref=9) + } #(end of pair_coeffs) + + + + # ---------- Charge By Bond (a.k.a. "bond equivalences") ---------- + + + + write_once("Data Charge By Bond") { + @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1260 0.1260 # (ver=1.0, ref=10) + @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1350 0.1350 # (ver=1.0, ref=10) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.1170 0.1170 # (ver=1.0, ref=10) + @atom:*,p*,bn2t,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.2470 -0.2470 # (ver=1.0, ref=9) + @atom:*,p*,bn1t,a*,d*,i* @atom:*,p*,bn2t,a*,d*,i* -0.3860 0.3860 # (ver=1.0, ref=9) + @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.3350 -0.3350 # (ver=1.0, ref=9) + @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn2z,a*,d*,i* 0.3110 -0.3110 # (ver=1.0, ref=9) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn3m,a*,d*,i* 0.0950 -0.0950 # (ver=1.0, ref=7) + @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bn3m,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=7) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc3prime,a*,d*,i* -0.0350 0.0350 # (ver=1.0, ref=7) + @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4500 -0.4500 # (ver=1.0, ref=7) + @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=7) + @atom:*,p*,bc3prime,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.1120 -0.1120 # (ver=1.0, ref=7) + @atom:*,p*,bn3o,a*,d*,i* @atom:*,p*,bo2n,a*,d*,i* 0.0010 -0.0010 # (ver=1.0, ref=6) + @atom:*,p*,bn3o,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4280 -0.4280 # (ver=1.0, ref=6) + @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.1880 -0.1880 # (ver=1.0, ref=6) + @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2n,a*,d*,i* 0.3170 -0.3170 # (ver=1.0, ref=6) + @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.2100 -0.2100 # (ver=1.0, ref=6) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn3o,a*,d*,i* 0.2390 -0.2390 # (ver=1.0, ref=6) + @atom:*,p*,bo1o,a*,d*,i* @atom:*,p*,bo1o,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5) + @atom:*,p*,bo1=,a*,d*,i* @atom:*,p*,bs2=,a*,d*,i* -0.2351 0.2351 # (ver=1.0, ref=5) + @atom:*,p*,bn1o,a*,d*,i* @atom:*,p*,bo1n,a*,d*,i* 0.0288 -0.0288 # (ver=1.0, ref=5) + @atom:*,p*,bn1n,a*,d*,i* @atom:*,p*,bn1n,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5) + @atom:*,p*,bh1h,a*,d*,i* @atom:*,p*,bh1h,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=5) + @atom:*,p*,bn2o,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.0730 -0.0730 # (ver=1.0, ref=5) + @atom:*,p*,bc2=,a*,d*,i* @atom:*,p*,bs1=,a*,d*,i* 0.0258 -0.0258 # (ver=1.0, ref=5) + @atom:*,p*,bc2=,a*,d*,i* @atom:*,p*,bo1=,a*,d*,i* 0.4000 -0.4000 # (ver=1.0, ref=5) + @atom:*,p*,bc1o,a*,d*,i* @atom:*,p*,bo1c,a*,d*,i* -0.0203 0.0203 # (ver=1.0, ref=5) + @atom:*,p*,bo2,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1400 0.1400 # (ver=1.0, ref=4) + @atom:*,p*,bn3,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1200 0.1200 # (ver=1.0, ref=4) + @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.3500 0.3500 # (ver=1.0, ref=4) + @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bo2,a*,d*,i* -0.0430 0.0430 # (ver=1.0, ref=4) + @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bn3,a*,d*,i* 0.0250 -0.0250 # (ver=1.0, ref=4) + @atom:*,p*,bn2=,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=4) + @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0500 0.0500 # (ver=1.0, ref=4) + @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.3280 -0.3280 # (ver=1.0, ref=4) + @atom:*,p*,bf1p,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1800 0.1800 # (ver=1.0, ref=4) + @atom:*,p*,bcl1p,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.1200 0.1200 # (ver=1.0, ref=4) + @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0500 0.0500 # (ver=1.0, ref=4) + @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.3450 -0.3450 # (ver=1.0, ref=4) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bp4=,a*,d*,i* -0.0600 0.0600 # (ver=1.0, ref=4) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bn2=,a*,d*,i* 0.1990 -0.1990 # (ver=1.0, ref=4) + @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bo2,a*,d*,i* 0.4200 -0.4200 # (ver=1.0, ref=3) + @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.1600 -0.1600 # (ver=1.0, ref=3) + @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.1600 -0.1600 # (ver=1.0, ref=3) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.0420 -0.0420 # (ver=1.0, ref=3) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bo2e,a*,d*,i* 0.0420 -0.0420 # (ver=1.0, ref=3) + @atom:*,p*,bo2z,a*,d*,i* @atom:*,p*,bsi4,a*,d*,i* -0.2225 0.2225 # (ver=1.0, ref=2) + @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bh1,a*,d*,i* -0.0530 0.0530 # (ver=1.0, ref=1) + @atom:*,p*,bc4,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bh1,a*,d*,i* -0.1268 0.1268 # (ver=1.0, ref=1) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc4,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1) + @atom:*,p*,bc3a,a*,d*,i* @atom:*,p*,bc3a,a*,d*,i* 0.0000 0.0000 # (ver=1.0, ref=1) + @atom:*,p*,bh1,a*,d*,i* @atom:*,p*,bo2h,a*,d*,i* 0.4100 -0.4100 # (ver=1.1, ref=8) + } #(end of Charge by Bond (bond equivalences)) + + + + + + # --------------- Bond Interactions: --------------------- + + + # -- Rules for generating (2-body) "bond" interactions: -- + # BondType AtomType1 AtomType2 + + write_once("Data Bonds By Type") { + @bond:c4,n3m @atom:*,bc4,a*,d*,i* @atom:*,bn3m,a*,d*,i* + @bond:si4,si4 @atom:*,bsi4,a*,d*,i* @atom:*,bsi4,a*,d*,i* + @bond:h1,si4 @atom:*,bh1,a*,d*,i* @atom:*,bsi4,a*,d*,i* + @bond:c4,si4 @atom:*,bc4,a*,d*,i* @atom:*,bsi4,a*,d*,i* + @bond:c3a,si4 @atom:*,bc3a,a*,d*,i* @atom:*,bsi4,a*,d*,i* + @bond:h1,n2z @atom:*,bh1,a*,d*,i* @atom:*,bn2z,a*,d*,i* + @bond:c4,n2z @atom:*,bc4,a*,d*,i* @atom:*,bn2z,a*,d*,i* + @bond:n1t,n2t @atom:*,bn1t,a*,d*,i* @atom:*,bn2t,a*,d*,i* + @bond:n2t,n2z @atom:*,bn2t,a*,d*,i* @atom:*,bn2z,a*,d*,i* + @bond:n1t,n1t @atom:*,bn1t,a*,d*,i* @atom:*,bn1t,a*,d*,i* + @bond:c3a,n3m @atom:*,bc3a,a*,d*,i* @atom:*,bn3m,a*,d*,i* + @bond:c3prime,n3m @atom:*,bc3prime,a*,d*,i* @atom:*,bn3m,a*,d*,i* + @bond:c3a,c3prime @atom:*,bc3a,a*,d*,i* @atom:*,bc3prime,a*,d*,i* + @bond:c3prime,o1= @atom:*,bc3prime,a*,d*,i* @atom:*,bo1=,a*,d*,i* + @bond:c3prime,c4 @atom:*,bc3prime,a*,d*,i* @atom:*,bc4,a*,d*,i* + @bond:c3prime,o2e @atom:*,bc3prime,a*,d*,i* @atom:*,bo2e,a*,d*,i* + @bond:n3o,o2n @atom:*,bn3o,a*,d*,i* @atom:*,bo2n,a*,d*,i* + @bond:n3o,o1= @atom:*,bn3o,a*,d*,i* @atom:*,bo1=,a*,d*,i* + @bond:h1,n3o @atom:*,bh1,a*,d*,i* @atom:*,bn3o,a*,d*,i* + @bond:c4,o2n @atom:*,bc4,a*,d*,i* @atom:*,bo2n,a*,d*,i* + @bond:c4,n3o @atom:*,bc4,a*,d*,i* @atom:*,bn3o,a*,d*,i* + @bond:c3a,n3o @atom:*,bc3a,a*,d*,i* @atom:*,bn3o,a*,d*,i* + @bond:c2=,s1= @atom:*,bc2=,a*,d*,i* @atom:*,bs1=,a*,d*,i* + @bond:n2o,o1= @atom:*,bn2o,a*,d*,i* @atom:*,bo1=,a*,d*,i* + @bond:c2=,o1= @atom:*,bc2=,a*,d*,i* @atom:*,bo1=,a*,d*,i* + @bond:o1=,s2= @atom:*,bo1=,a*,d*,i* @atom:*,bs2=,a*,d*,i* + @bond:n1o,o1n @atom:*,bn1o,a*,d*,i* @atom:*,bo1n,a*,d*,i* + @bond:c1o,o1c @atom:*,bc1o,a*,d*,i* @atom:*,bo1c,a*,d*,i* + @bond:o1o,o1o @atom:*,bo1o,a*,d*,i* @atom:*,bo1o,a*,d*,i* + @bond:n1n,n1n @atom:*,bn1n,a*,d*,i* @atom:*,bn1n,a*,d*,i* + @bond:h1h,h1h @atom:*,bh1h,a*,d*,i* @atom:*,bh1h,a*,d*,i* + @bond:o2,p4= @atom:*,bo2,a*,d*,i* @atom:*,bp4=,a*,d*,i* + @bond:n3,p4= @atom:*,bn3,a*,d*,i* @atom:*,bp4=,a*,d*,i* + @bond:n2=,p4= @atom:*,bn2=,a*,d*,i* @atom:*,bp4=,a*,d*,i* + @bond:h1,p4= @atom:*,bh1,a*,d*,i* @atom:*,bp4=,a*,d*,i* + @bond:h1,n2= @atom:*,bh1,a*,d*,i* @atom:*,bn2=,a*,d*,i* + @bond:f1p,p4= @atom:*,bf1p,a*,d*,i* @atom:*,bp4=,a*,d*,i* + @bond:cl1p,p4= @atom:*,bcl1p,a*,d*,i* @atom:*,bp4=,a*,d*,i* + @bond:c4,p4= @atom:*,bc4,a*,d*,i* @atom:*,bp4=,a*,d*,i* + @bond:c4,n2= @atom:*,bc4,a*,d*,i* @atom:*,bn2=,a*,d*,i* + @bond:c3a,p4= @atom:*,bc3a,a*,d*,i* @atom:*,bp4=,a*,d*,i* + @bond:c3a,n2= @atom:*,bc3a,a*,d*,i* @atom:*,bn2=,a*,d*,i* + @bond:h1,o2h @atom:*,bh1,a*,d*,i* @atom:*,bo2h,a*,d*,i* + @bond:c4,o2h @atom:*,bc4,a*,d*,i* @atom:*,bo2h,a*,d*,i* + @bond:c4,o2e @atom:*,bc4,a*,d*,i* @atom:*,bo2e,a*,d*,i* + @bond:c3a,o2h @atom:*,bc3a,a*,d*,i* @atom:*,bo2h,a*,d*,i* + @bond:c3a,o2e @atom:*,bc3a,a*,d*,i* @atom:*,bo2e,a*,d*,i* + @bond:c3a,o2 @atom:*,bc3a,a*,d*,i* @atom:*,bo2,a*,d*,i* + @bond:o2z,si4 @atom:*,bo2z,a*,d*,i* @atom:*,bsi4,a*,d*,i* + @bond:c4,h1 @atom:*,bc4,a*,d*,i* @atom:*,bh1,a*,d*,i* + @bond:c4,c4 @atom:*,bc4,a*,d*,i* @atom:*,bc4,a*,d*,i* + @bond:c3a,h1 @atom:*,bc3a,a*,d*,i* @atom:*,bh1,a*,d*,i* + @bond:c3a,c4 @atom:*,bc3a,a*,d*,i* @atom:*,bc4,a*,d*,i* + @bond:c3a,c3a @atom:*,bc3a,a*,d*,i* @atom:*,bc3a,a*,d*,i* + } # end of "Data Bonds By Type" section + + + + # ------------ Bond Parameters: ---------- + # For an explanation of these parameters, visit: + # http://lammps.sandia.gov/doc/bond_class2.html + + # Syntax: + # bond_coeff BondTypeName BondStyle parameters... + + + write_once("In Settings") { + bond_coeff @bond:c4,n3m class2 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=10) + bond_coeff @bond:si4,si4 class2 2.3384 114.2164 -140.4212 80.7084 # (ver=1.0, ref=10) + bond_coeff @bond:h1,si4 class2 1.4783 202.7798 -305.3603 280.2685 # (ver=1.0, ref=10) + bond_coeff @bond:c4,si4 class2 1.8995 189.6536 -279.4210 307.5135 # (ver=1.0, ref=10) + bond_coeff @bond:c3a,si4 class2 1.8634 233.2433 -276.8692 161.6659 # (ver=1.0, ref=10) + bond_coeff @bond:h1,n2z class2 1.0221 440.1623 -960.3246 1120.3787 # (ver=1.0, ref=9) + bond_coeff @bond:c4,n2z class2 1.4814 324.4578 -648.9156 757.0681 # (ver=1.0, ref=9) + bond_coeff @bond:n1t,n2t class2 1.1354 1198.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9) + bond_coeff @bond:n2t,n2z class2 1.2343 720.3345 -1542.6689 1799.7804 # (ver=1.0, ref=9) + bond_coeff @bond:n1t,n1t class2 1.1354 1337.7450 -2675.4900 3121.4049 # (ver=1.0, ref=9) + bond_coeff @bond:c3a,n3m class2 1.3950 344.0452 -652.1208 1022.2242 # (ver=1.0, ref=7) + bond_coeff @bond:c3prime,n3m class2 1.3850 359.1591 -558.4730 1146.3810 # (ver=1.0, ref=7) + bond_coeff @bond:c3a,c3prime class2 1.4890 339.3574 -655.7236 670.2362 # (ver=1.0, ref=7) + bond_coeff @bond:c3prime,o1= class2 1.2160 823.7948 -1878.7939 2303.5310 # (ver=1.0, ref=7) + bond_coeff @bond:c3prime,c4 class2 1.5140 312.3719 -465.8290 473.8300 # (ver=1.0, ref=7) + bond_coeff @bond:c3prime,o2e class2 1.3750 368.7309 -832.4784 1274.0231 # (ver=1.0, ref=7) + bond_coeff @bond:n3o,o2n class2 1.4020 300.0000 -1000.0000 2000.0000 # (ver=1.0, ref=6) + bond_coeff @bond:n3o,o1= class2 1.2100 765.0664 -2070.2830 2793.3218 # (ver=1.0, ref=6) + bond_coeff @bond:h1,n3o class2 1.0400 439.9346 -943.7307 1180.9318 # (ver=1.0, ref=6) + bond_coeff @bond:c4,o2n class2 1.4350 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=6) + bond_coeff @bond:c4,n3o class2 1.4740 301.6051 -535.7028 555.0420 # (ver=1.0, ref=6) + bond_coeff @bond:c3a,n3o class2 1.4300 313.8329 -568.6087 600.9597 # (ver=1.0, ref=6) + bond_coeff @bond:c2=,s1= class2 1.5540 559.0065 -1348.6633 1248.8604 # (ver=1.0, ref=5) + bond_coeff @bond:n2o,o1= class2 1.1930 620.0000 -1808.6018 3077.5918 # (ver=1.0, ref=5) + bond_coeff @bond:c2=,o1= class2 1.1600 1161.3421 -2564.5706 3932.8735 # (ver=1.0, ref=5) + bond_coeff @bond:o1=,s2= class2 1.4308 730.8387 -1531.7910 1859.7753 # (ver=1.0, ref=5) + bond_coeff @bond:n1o,o1n class2 1.1506 1147.8362 -3167.7349 5099.5811 # (ver=1.0, ref=5) + bond_coeff @bond:c1o,o1c class2 1.1283 1368.7676 -3157.0007 4247.5298 # (ver=1.0, ref=5) + bond_coeff @bond:o1o,o1o class2 1.2074 846.7150 -2247.1760 3478.9900 # (ver=1.0, ref=5) + bond_coeff @bond:n1n,n1n class2 1.0977 1651.3730 -4069.3178 5984.9629 # (ver=1.0, ref=5) + bond_coeff @bond:h1h,h1h class2 0.7412 414.2185 -805.6549 914.1296 # (ver=1.0, ref=5) + bond_coeff @bond:o2,p4= class2 1.6000 333.0980 -726.6230 924.6200 # (ver=1.0, ref=4) + bond_coeff @bond:n3,p4= class2 1.6780 329.0000 -713.7950 902.9190 # (ver=1.0, ref=4) + bond_coeff @bond:n2=,p4= class2 1.5980 393.0060 -751.4050 767.4310 # (ver=1.0, ref=4) + bond_coeff @bond:h1,p4= class2 1.4300 285.2040 -575.6850 677.8460 # (ver=1.0, ref=4) + bond_coeff @bond:h1,n2= class2 1.0310 540.1120 -1500.2952 2431.0080 # (ver=1.0, ref=4) + bond_coeff @bond:f1p,p4= class2 1.5650 340.0000 -882.3840 1197.9190 # (ver=1.0, ref=4) + bond_coeff @bond:cl1p,p4= class2 2.0000 158.7770 -239.1290 210.0840 # (ver=1.0, ref=4) + bond_coeff @bond:c4,p4= class2 1.8000 218.1400 -329.5110 290.3490 # (ver=1.0, ref=4) + bond_coeff @bond:c4,n2= class2 1.4740 337.0600 -147.3700 213.6330 # (ver=1.0, ref=4) + bond_coeff @bond:c3a,p4= class2 1.7890 197.7020 -332.2510 325.7160 # (ver=1.0, ref=4) + bond_coeff @bond:c3a,n2= class2 1.4000 350.0000 0.0000 0.0000 # (ver=1.0, ref=4) + bond_coeff @bond:h1,o2h class2 0.9494 540.3633 -1311.8663 2132.4446 # (ver=1.0, ref=3) + bond_coeff @bond:c4,o2h class2 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3) + bond_coeff @bond:c4,o2e class2 1.4200 400.3954 -835.1951 1313.0142 # (ver=1.0, ref=3) + bond_coeff @bond:c3a,o2h class2 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3) + bond_coeff @bond:c3a,o2e class2 1.3768 428.8798 -738.2351 1114.9655 # (ver=1.0, ref=3) + bond_coeff @bond:c3a,o2 class2 1.3768 428.8798 -738.2350 1114.9655 # (ver=1.0, ref=3) + bond_coeff @bond:o2z,si4 class2 1.6400 350.1232 -517.3424 673.7067 # (ver=1.0, ref=2) + bond_coeff @bond:c4,h1 class2 1.1010 345.0000 -691.8900 844.6000 # (ver=1.0, ref=1) + bond_coeff @bond:c4,c4 class2 1.5300 299.6700 -501.7700 679.8100 # (ver=1.0, ref=1) + bond_coeff @bond:c3a,h1 class2 1.0982 372.8251 -803.4526 894.3173 # (ver=1.0, ref=1) + bond_coeff @bond:c3a,c4 class2 1.5010 321.9021 -521.8208 572.1628 # (ver=1.0, ref=1) + bond_coeff @bond:c3a,c3a class2 1.4170 470.8361 -627.6179 1327.6345 # (ver=1.0, ref=1) + } # end of bond_coeff commands + + + # --------------- Angle Interactions: --------------------- + + + # -- Rules for generating (3-body) "angle" interactions: -- + # AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2] + + write_once("Data Angles By Type") { + @angle:c3a,o2,c3a,c3a,o2h,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* + @angle:c3a,o2,c3a,c3a,o2e,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* + @angle:c3a,o2,c3a,c3a,o2,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* + @angle:c3a,c4,o2,c3a,c4,o2h @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* + @angle:c3a,c4,o2,c3a,c4,o2e @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* + @angle:c3a,o2,c3prime,c3a,o2e,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* + @angle:o2,c4,o2,o2h,c4,o2h @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* + @angle:o2,c4,o2,o2h,c4,o2e @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* + @angle:o2,c4,o2,o2e,c4,o2h @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* + @angle:o2,c4,o2,o2e,c4,o2e @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* + @angle:h1,c3a,o2,h1,c3a,o2h @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* + @angle:h1,c3a,o2,h1,c3a,o2e @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* + @angle:h1,c3a,o2,h1,c3a,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i* + @angle:si4,si4,si4,si4,si4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* + @angle:h1,si4,si4,h1,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* + @angle:c4,si4,si4,c4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* + @angle:h1,si4,h1,h1,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c4,si4,h1,c4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c4,si4,c4,c4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,d*,i* + @angle:c3a,si4,h1,c3a,si4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:h1,c4,si4,h1,c4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* + @angle:c4,c4,si4,c4,c4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* + @angle:c3a,c3a,si4,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* + @angle:c4,c4,n2z,c4,c4,n2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i* + @angle:h1,c4,n2z,h1,c4,n2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i* + @angle:c4,n2z,n2t,c4,n2z,n2t @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bn2t,an2t,d*,i* + @angle:h1,n2z,n2t,h1,n2z,n2t @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2z,an2z,d*,i* @atom:*,p*,bn2t,an2t,d*,i* + @angle:n1t,n2t,n2z,n1t,n2t,n2z @atom:*,p*,bn1t,an1t,d*,i* @atom:*,p*,bn2t,an2t,d*,i* @atom:*,p*,bn2z,an2z,d*,i* + @angle:n3m,c3prime,o1=,n3m,c3prime,o1= @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* + @angle:c4,c3prime,o2,c4,c3prime,o2e @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i* + @angle:c4,c3prime,o1=,c4,c3prime,o1= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* + @angle:o1=,c3prime,o2,o1=,c3prime,o2e @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i* + @angle:c3a,n3m,c3prime,c3a,n3m,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* + @angle:c3a,c3a,n3m,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3m,an3m,d*,i* + @angle:c3a,c3prime,o1=,c3a,c3prime,o1= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* + @angle:c3a,c3prime,n3m,c3a,c3prime,n3m @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bn3m,an3m,d*,i* + @angle:c3a,c3a,c3prime,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* + @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bn3m,an3m,d*,i* @atom:*,p*,bc3prime,ac3prime,d*,i* + @angle:c3prime,c4,h1,c3prime,c4,h1 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c3prime,o2,c4,c3prime,o2e,c4 @atom:*,p*,bc3prime,ac3prime,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* + @angle:o1=,n3o,o2n,o1=,n3o,o2n @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* + @angle:c4,c4,o2n,c4,c4,o2n @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* + @angle:c4,o2n,n3o,c4,o2n,n3o @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bn3o,an3o,d*,i* + @angle:o1=,n3o,o1=,o1=,n3o,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* + @angle:h1,n3o,o1=,h1,n3o,o1= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* + @angle:c4,n3o,o1=,c4,n3o,o1= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* + @angle:c3a,n3o,o1=,c3a,n3o,o1= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3o,an3o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* + @angle:h1,c4,o2n,h1,c4,o2n @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2n,ao2n,d*,i* + @angle:h1,c4,n3o,h1,c4,n3o @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn3o,an3o,d*,i* + @angle:c3a,c3a,n3o,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn3o,an3o,d*,i* + @angle:o1=,s2=,o1=,o1=,s2=,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bs2=,as2=,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* + @angle:o1=,n2o,o1=,o1=,n2o,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bn2o,an2o,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* + @angle:s1=,c2=,s1=,s1=,c2=,s1= @atom:*,p*,bs1=,as1=,d*,i* @atom:*,p*,bc2=,ac2=,d*,i* @atom:*,p*,bs1=,as1=,d*,i* + @angle:o1=,c2=,o1=,o1=,c2=,o1= @atom:*,p*,bo1=,ao1=,d*,i* @atom:*,p*,bc2=,ac2=,d*,i* @atom:*,p*,bo1=,ao1=,d*,i* + @angle:o2,p4=,o2,o2,p4=,o2 @atom:*,p*,bo2,ao2,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* + @angle:n2=,p4=,o2,n2=,p4=,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* + @angle:n2=,p4=,n2=,n2=,p4=,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* + @angle:h1,p4=,o2,h1,p4=,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* + @angle:h1,p4=,n2=,h1,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* + @angle:h1,p4=,h1,h1,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c4,p4=,n2=,c4,p4=,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* + @angle:c4,p4=,h1,c4,p4=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c4,p4=,c4,c4,p4=,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc4,ac4,d*,i* + @angle:c3a,p4=,o2,c3a,p4=,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bo2,ao2,d*,i* + @angle:c3a,p4=,n2=,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* + @angle:c3a,p4=,h1,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c3a,p4=,c3a,c3a,p4=,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* + @angle:p4=,n2=,p4=,p4=,n2=,p4= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* + @angle:h1,n2=,p4=,h1,n2=,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* + @angle:h1,n2=,h1,h1,n2=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c4,n2=,h1,c4,n2=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:h1,c4,p4=,h1,c4,p4= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* + @angle:h1,c4,n2=,h1,c4,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i* + @angle:c4,c4,n2=,c4,c4,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bn2=,an2=,d*,i* + @angle:c3a,c3a,p4=,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bp4=,ap4=,d*,i* + @angle:c3a,c3a,n2=,c3a,c3a,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bn2=,an2=,d*,i* + @angle:c4,o2,h1,c4,o2h,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c4,o2,c4,c4,o2h,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* + @angle:c4,o2,c4,c4,o2e,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* + @angle:c3a,o2,h1,c3a,o2h,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c3a,o2,c4,c3a,o2h,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* + @angle:c3a,o2,c4,c3a,o2e,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,d*,i* + @angle:h1,c4,o2,h1,c4,o2h @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* + @angle:h1,c4,o2,h1,c4,o2e @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* + @angle:c4,c4,o2,c4,c4,o2h @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2h,ao2,d*,i* + @angle:c4,c4,o2,c4,c4,o2e @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bo2e,ao2,d*,i* + @angle:c3a,c3a,o2,c3a,c3a,o2h @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2h,ao2,d*,i* + @angle:c3a,c3a,o2,c3a,c3a,o2e @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2e,ao2,d*,i* + @angle:c3a,c3a,o2,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bo2,ao2,d*,i* + @angle:o2z,si4,o2z,o2z,si4,o2z @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* + @angle:h1,si4,o2z,h1,si4,o2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* + @angle:c4,si4,o2z,c4,si4,o2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* + @angle:c3a,si4,o2z,c3a,si4,o2z @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* + @angle:si4,o2z,si4,si4,o2z,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,d*,i* + @angle:h1,c4,h1,h1,c4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c4,c4,h1,c4,c4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* + @angle:c3a,c4,h1,c3a,c4,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c3a,c4,c4,c3a,c4,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,d*,i* + @angle:c3a,c4,c3a,c3a,c4,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* + @angle:c3a,c3a,h1,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bh1,ah1,d*,i* + @angle:c3a,c3a,c4,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,d*,i* + @angle:c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,d*,i* + @angle:n3,p4=,o2,X,X,X @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,ao2,d*,i* + @angle:n3,p4=,n3,X,X,X @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* + @angle:n2=,p4=,n3,X,X,X @atom:*,p*,b*,an2=,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* + @angle:h1,p4=,n3,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* + @angle:c3a,p4=,n3,X,X,X @atom:*,p*,b*,ac3a,d*,i* @atom:*,p*,b*,ap4=,d*,i* @atom:*,p*,b*,an3,d*,i* + @angle:h1,o2,p4=,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ao2,d*,i* @atom:*,p*,b*,ap4=,d*,i* + @angle:c4,o2,p4=,X,X,X @atom:*,p*,b*,ac4,d*,i* @atom:*,p*,b*,ao2,d*,i* @atom:*,p*,b*,ap4=,d*,i* + @angle:h1,n3,p4=,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* + @angle:c4,n3,p4=,X,X,X @atom:*,p*,b*,ac4,d*,i* @atom:*,p*,b*,an3,d*,i* @atom:*,p*,b*,ap4=,d*,i* + @angle:h1,o2z,si4,X,X,X @atom:*,p*,b*,ah1,d*,i* @atom:*,p*,b*,ao2z,d*,i* @atom:*,p*,b*,asi4,d*,i* + } # end of "Data Angles By Type" section + + + + # ------- Angle Force Field Parameters: ------- # For an explanation of these parameters, visit: + # http://lammps.sandia.gov/doc/angle_class2.html + + # Syntax: + # angle_coeff AngleTypeName AngleStyle parameters... + + + write_once("In Settings") { + angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3a,c3a,o2h,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3a,c3a,o2e,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 bb 0.0000 1.3768 1.3768 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3a,c3a,o2,c3a class2 ba 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c4,o2,c3a,c4,o2h class2 ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 bb 0.0000 1.5010 1.4200 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c4,o2,c3a,c4,o2e class2 ba 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 bb 69.5999 1.3768 1.3750 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,o2,c3prime,c3a,o2e,c3prime class2 ba 0.0 0.0 1.3768 1.3750 # (ver=1.0, ref=7) + angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2h,c4,o2h class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2h,c4,o2e class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2e,c4,o2h class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 bb 8.2983 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:o2,c4,o2,o2e,c4,o2e class2 ba 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c3a,o2,h1,c3a,o2h class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c3a,o2,h1,c3a,o2e class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 0.0 0.0 0.0 0.0 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 bb 4.5800 1.0982 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c3a,o2,h1,c3a,o2 class2 ba 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 114.2676 24.9501 -19.5949 0.0000 # (ver=1.0, ref=10) + angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 bb 6.0704 2.3384 2.3384 # (ver=1.0, ref=10) + angle_coeff @angle:si4,si4,si4,si4,si4,si4 class2 ba 8.9899 8.9899 2.3384 2.3384 # (ver=1.0, ref=10) + angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 112.0893 22.5062 -11.5926 0.0000 # (ver=1.0, ref=10) + angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 bb 3.5172 1.4783 2.3384 # (ver=1.0, ref=10) + angle_coeff @angle:h1,si4,si4,h1,si4,si4 class2 ba 5.6630 2.0706 1.4783 2.3384 # (ver=1.0, ref=10) + angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 113.0000 19.4692 -34.3471 0.0000 # (ver=1.0, ref=10) + angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 bb 2.3030 1.8995 2.3384 # (ver=1.0, ref=10) + angle_coeff @angle:c4,si4,si4,c4,si4,si4 class2 ba 16.9455 11.4377 1.8995 2.3384 # (ver=1.0, ref=10) + angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 108.6051 32.5415 -8.3164 0.0000 # (ver=1.0, ref=10) + angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 bb 4.6408 1.4783 1.4783 # (ver=1.0, ref=10) + angle_coeff @angle:h1,si4,h1,h1,si4,h1 class2 ba 9.3467 9.3467 1.4783 1.4783 # (ver=1.0, ref=10) + angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 112.0977 36.4832 -12.8094 0.0000 # (ver=1.0, ref=10) + angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 bb 3.9340 1.8995 1.4783 # (ver=1.0, ref=10) + angle_coeff @angle:c4,si4,h1,c4,si4,h1 class2 ba 13.3961 7.4104 1.8995 1.4783 # (ver=1.0, ref=10) + angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 113.1855 36.2069 -20.3939 20.0172 # (ver=1.0, ref=10) + angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 bb 3.7419 1.8995 1.8995 # (ver=1.0, ref=10) + angle_coeff @angle:c4,si4,c4,c4,si4,c4 class2 ba 18.5805 18.5805 1.8995 1.8995 # (ver=1.0, ref=10) + angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 109.5932 41.9497 -42.3639 48.1442 # (ver=1.0, ref=10) + angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 bb 3.9264 1.8634 1.4783 # (ver=1.0, ref=10) + angle_coeff @angle:c3a,si4,h1,c3a,si4,h1 class2 ba 22.5947 8.7811 1.8634 1.4783 # (ver=1.0, ref=10) + angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 112.0355 28.7721 -13.9523 0.0000 # (ver=1.0, ref=10) + angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 bb 1.6561 1.1010 1.8995 # (ver=1.0, ref=10) + angle_coeff @angle:h1,c4,si4,h1,c4,si4 class2 ba 16.6908 18.2764 1.1010 1.8995 # (ver=1.0, ref=10) + angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 112.6700 39.5160 -7.4430 0.0000 # (ver=1.0, ref=10) + angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 bb 0.0 1.5300 1.8995 # (ver=1.0, ref=10) + angle_coeff @angle:c4,c4,si4,c4,c4,si4 class2 ba 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10) + angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 120.0000 30.4689 -23.5439 0.0000 # (ver=1.0, ref=10) + angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 bb 21.3938 1.4170 1.8634 # (ver=1.0, ref=10) + angle_coeff @angle:c3a,c3a,si4,c3a,c3a,si4 class2 ba 14.5831 23.7679 1.4170 1.8634 # (ver=1.0, ref=10) + angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 110.9900 77.9387 0.9499 0.0033 # (ver=1.0, ref=9) + angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 bb 36.9309 1.5300 1.4814 # (ver=1.0, ref=9) + angle_coeff @angle:c4,c4,n2z,c4,c4,n2z class2 ba 34.8803 67.8888 1.5300 1.4814 # (ver=1.0, ref=9) + angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 107.9744 52.7803 0.6615 0.0023 # (ver=1.0, ref=9) + angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 bb 18.4621 1.1010 1.4814 # (ver=1.0, ref=9) + angle_coeff @angle:h1,c4,n2z,h1,c4,n2z class2 ba 3.3182 61.9652 1.1010 1.4814 # (ver=1.0, ref=9) + angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 113.5017 82.6294 0.9845 0.0033 # (ver=1.0, ref=9) + angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 bb 84.2075 1.4814 1.2343 # (ver=1.0, ref=9) + angle_coeff @angle:c4,n2z,n2t,c4,n2z,n2t class2 ba 88.2679 195.9722 1.4814 1.2343 # (ver=1.0, ref=9) + angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 110.0345 55.7635 0.6618 0.0022 # (ver=1.0, ref=9) + angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 bb 14.9026 1.0221 1.2343 # (ver=1.0, ref=9) + angle_coeff @angle:h1,n2z,n2t,h1,n2z,n2t class2 ba 37.4419 141.1218 1.0221 1.2343 # (ver=1.0, ref=9) + angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 171.6211 47.7899 0.0000 0.0000 # (ver=1.0, ref=9) + angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 bb 204.9909 1.1354 1.2343 # (ver=1.0, ref=9) + angle_coeff @angle:n1t,n2t,n2z,n1t,n2t,n2z class2 ba 1.2222 25.5611 1.1354 1.2343 # (ver=1.0, ref=9) + angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 121.5420 92.5720 -34.4800 -11.1871 # (ver=1.0, ref=7) + angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 bb 138.4954 1.3850 1.2160 # (ver=1.0, ref=7) + angle_coeff @angle:n3m,c3prime,o1=,n3m,c3prime,o1= class2 ba 62.7124 52.4045 1.3850 1.2160 # (ver=1.0, ref=7) + angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 100.3182 88.8631 -3.8323 -7.9802 # (ver=1.0, ref=7) + angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 bb 19.1069 1.5140 1.3750 # (ver=1.0, ref=7) + angle_coeff @angle:c4,c3prime,o2,c4,c3prime,o2e class2 ba 1.3435 4.6978 1.5140 1.3750 # (ver=1.0, ref=7) + angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 119.3000 65.1016 -17.9766 0.0000 # (ver=1.0, ref=7) + angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 bb 77.5201 1.5140 1.2160 # (ver=1.0, ref=7) + angle_coeff @angle:c4,c3prime,o1=,c4,c3prime,o1= class2 ba 31.8455 46.6613 1.5140 1.2160 # (ver=1.0, ref=7) + angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 118.9855 98.6813 -22.2485 10.3673 # (ver=1.0, ref=7) + angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 bb 210.1813 1.2160 1.3750 # (ver=1.0, ref=7) + angle_coeff @angle:o1=,c3prime,o2,o1=,c3prime,o2e class2 ba 79.4497 57.0987 1.2160 1.3750 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 120.0700 47.1131 -32.5592 13.1257 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 bb 0.0000 1.3950 1.3850 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,n3m,c3prime,c3a,n3m,c3prime class2 ba 0.0 0.0 1.3950 1.3850 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 120.7640 73.2738 -27.4033 13.3920 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 bb 37.8749 1.4170 1.3950 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3a,n3m,c3a,c3a,n3m class2 ba 35.8865 53.6977 1.4170 1.3950 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 125.5320 72.3167 -16.0650 2.0818 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 bb 116.9445 1.4890 1.2160 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3prime,o1=,c3a,c3prime,o1= class2 ba 72.8758 76.1093 1.4890 1.2160 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 108.4400 84.8377 -19.9640 2.7405 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 bb 0.0000 1.4890 1.3850 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3prime,n3m,c3a,c3prime,n3m class2 ba 0.0 0.0 1.4890 1.3850 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 116.0640 71.2598 -15.8273 2.0506 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 bb 37.8749 1.4170 1.4890 # (ver=1.0, ref=7) + angle_coeff @angle:c3a,c3a,c3prime,c3a,c3a,c3prime class2 ba 45.8865 23.6977 1.4170 1.4890 # (ver=1.0, ref=7) + angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 121.9556 76.3105 -26.3166 -17.6944 # (ver=1.0, ref=7) + angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 bb 25.9530 1.3850 1.3850 # (ver=1.0, ref=7) + angle_coeff @angle:c3prime,n3m,c3prime,c3prime,n3m,c3prime class2 ba 20.0533 20.0533 1.3850 1.3850 # (ver=1.0, ref=7) + angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 107.8594 38.0833 -17.5074 0.0000 # (ver=1.0, ref=7) + angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 bb 2.2522 1.5140 1.1010 # (ver=1.0, ref=7) + angle_coeff @angle:c3prime,c4,h1,c3prime,c4,h1 class2 ba 15.5988 14.6287 1.5140 1.1010 # (ver=1.0, ref=7) + angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 109.0000 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=7) + angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 bb 0.0 1.3750 1.4200 # (ver=1.0, ref=7) + angle_coeff @angle:c3prime,o2,c4,c3prime,o2e,c4 class2 ba 21.5366 -16.6748 1.3750 1.4200 # (ver=1.0, ref=7) + angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 112.8000 85.5228 -18.4582 -14.4215 # (ver=1.0, ref=6) + angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 bb 80.0000 1.2100 1.4020 # (ver=1.0, ref=6) + angle_coeff @angle:o1=,n3o,o2n,o1=,n3o,o2n class2 ba 0.0 0.0 1.2100 1.4020 # (ver=1.0, ref=6) + angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 105.0000 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=6) + angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 bb 11.4318 1.5300 1.4350 # (ver=1.0, ref=6) + angle_coeff @angle:c4,c4,o2n,c4,c4,o2n class2 ba 2.6868 20.4033 1.5300 1.4350 # (ver=1.0, ref=6) + angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 108.5000 55.7454 -10.0067 -6.2729 # (ver=1.0, ref=6) + angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 bb 0.0 1.4350 1.4020 # (ver=1.0, ref=6) + angle_coeff @angle:c4,o2n,n3o,c4,o2n,n3o class2 ba 0.0 0.0 1.4350 1.4020 # (ver=1.0, ref=6) + angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 128.0000 95.1035 -47.4240 -27.9164 # (ver=1.0, ref=6) + angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 bb 265.7106 1.2100 1.2100 # (ver=1.0, ref=6) + angle_coeff @angle:o1=,n3o,o1=,o1=,n3o,o1= class2 ba 95.6936 95.6936 1.2100 1.2100 # (ver=1.0, ref=6) + angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 115.7000 53.8034 -14.1991 -11.8708 # (ver=1.0, ref=6) + angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 bb 14.8226 1.0400 1.2100 # (ver=1.0, ref=6) + angle_coeff @angle:h1,n3o,o1=,h1,n3o,o1= class2 ba -8.6275 58.6036 1.0400 1.2100 # (ver=1.0, ref=6) + angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 117.5000 64.5228 -18.4582 -14.4215 # (ver=1.0, ref=6) + angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 bb 48.1403 1.4740 1.2100 # (ver=1.0, ref=6) + angle_coeff @angle:c4,n3o,o1=,c4,n3o,o1= class2 ba 27.2141 93.9927 1.4740 1.2100 # (ver=1.0, ref=6) + angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 117.7000 63.9404 -18.4524 -14.3129 # (ver=1.0, ref=6) + angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 bb 93.7948 1.4300 1.2100 # (ver=1.0, ref=6) + angle_coeff @angle:c3a,n3o,o1=,c3a,n3o,o1= class2 ba 40.3757 92.1955 1.4300 1.2100 # (ver=1.0, ref=6) + angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=6) + angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 bb 23.1979 1.1010 1.4350 # (ver=1.0, ref=6) + angle_coeff @angle:h1,c4,o2n,h1,c4,o2n class2 ba 4.6189 55.3270 1.1010 1.4350 # (ver=1.0, ref=6) + angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 107.0000 54.9318 -9.1333 -11.5434 # (ver=1.0, ref=6) + angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 bb 3.3770 1.1010 1.4740 # (ver=1.0, ref=6) + angle_coeff @angle:h1,c4,n3o,h1,c4,n3o class2 ba 12.2491 30.5314 1.1010 1.4740 # (ver=1.0, ref=6) + angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 118.8000 29.2436 -8.8495 -6.6020 # (ver=1.0, ref=6) + angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 bb 21.0495 1.4170 1.4300 # (ver=1.0, ref=6) + angle_coeff @angle:c3a,c3a,n3o,c3a,c3a,n3o class2 ba 30.5211 59.8025 1.4170 1.4300 # (ver=1.0, ref=6) + angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 119.3000 115.2627 -35.6278 -26.1261 # (ver=1.0, ref=5) + angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 bb 20.0000 1.4308 1.4308 # (ver=1.0, ref=5) + angle_coeff @angle:o1=,s2=,o1=,o1=,s2=,o1= class2 ba 45.0585 45.0585 1.4308 1.4308 # (ver=1.0, ref=5) + angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 134.1000 150.0000 -82.1013 -40.0005 # (ver=1.0, ref=5) + angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 bb 20.0000 1.1930 1.1930 # (ver=1.0, ref=5) + angle_coeff @angle:o1=,n2o,o1=,o1=,n2o,o1= class2 ba -50.0000 -50.0000 1.1930 1.1930 # (ver=1.0, ref=5) + angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 180.0000 48.0000 0.0000 0.0000 # (ver=1.0, ref=5) + angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 bb 100.7369 1.5540 1.5540 # (ver=1.0, ref=5) + angle_coeff @angle:s1=,c2=,s1=,s1=,c2=,s1= class2 ba 0.0 0.0 1.5540 1.5540 # (ver=1.0, ref=5) + angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 180.0000 57.1000 0.0000 0.0000 # (ver=1.0, ref=5) + angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 bb 275.4350 1.1600 1.1600 # (ver=1.0, ref=5) + angle_coeff @angle:o1=,c2=,o1=,o1=,c2=,o1= class2 ba 0.0 0.0 1.1600 1.1600 # (ver=1.0, ref=5) + angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 107.5000 86.7690 -4.5700 -17.8520 # (ver=1.0, ref=4) + angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 bb 0.0 1.6000 1.6000 # (ver=1.0, ref=4) + angle_coeff @angle:o2,p4=,o2,o2,p4=,o2 class2 ba 0.0 0.0 1.6000 1.6000 # (ver=1.0, ref=4) + angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 112.2150 99.9230 -32.0930 -22.8210 # (ver=1.0, ref=4) + angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 bb 0.0 1.5980 1.6000 # (ver=1.0, ref=4) + angle_coeff @angle:n2=,p4=,o2,n2=,p4=,o2 class2 ba 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4) + angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 125.0000 90.5230 -20.8010 -19.6020 # (ver=1.0, ref=4) + angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:n2=,p4=,n2=,n2=,p4=,n2= class2 ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 103.9780 73.2570 -9.8970 -15.2120 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 bb 0.0 1.4300 1.6000 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,o2,h1,p4=,o2 class2 ba 0.0 0.0 1.4300 1.6000 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 110.0330 45.9780 -14.0520 -10.3990 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 bb 12.5700 1.4300 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,n2=,h1,p4=,n2= class2 ba -24.3830 72.9250 1.4300 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 101.4080 39.6950 -5.1340 -8.2270 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 bb 20.0000 1.4300 1.4300 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,h1,h1,p4=,h1 class2 ba 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=4) + angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 119.3000 47.3660 -14.6410 -10.7360 # (ver=1.0, ref=4) + angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 bb 1.0720 1.8000 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:c4,p4=,n2=,c4,p4=,n2= class2 ba -7.1280 26.3530 1.8000 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 102.9000 52.0710 -6.4680 -10.7730 # (ver=1.0, ref=4) + angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 bb 3.8820 1.8000 1.4300 # (ver=1.0, ref=4) + angle_coeff @angle:c4,p4=,h1,c4,p4=,h1 class2 ba 11.1260 -19.4700 1.8000 1.4300 # (ver=1.0, ref=4) + angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 102.5000 48.2320 -5.7980 -9.9660 # (ver=1.0, ref=4) + angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 bb 6.2460 1.8000 1.8000 # (ver=1.0, ref=4) + angle_coeff @angle:c4,p4=,c4,c4,p4=,c4 class2 ba 12.8050 12.8050 1.8000 1.8000 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 107.3650 71.9770 -10.9430 -15.2900 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 bb 0.0 1.7890 1.6000 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,o2,c3a,p4=,o2 class2 ba 0.0 0.0 1.7890 1.6000 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 109.6000 63.0620 -19.7400 -14.3290 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 bb 0.0 1.7890 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,n2=,c3a,p4=,n2= class2 ba 0.0 0.0 1.7890 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 108.2310 36.1850 -6.4880 -7.6460 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 bb 0.0 1.7890 1.4300 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,h1,c3a,p4=,h1 class2 ba 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 110.2310 56.1850 -17.3160 -12.7280 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 bb 0.0 1.7890 1.7890 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,c3a,c3a,p4=,c3a class2 ba 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=4) + angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 135.0000 23.8680 -8.7360 0.0000 # (ver=1.0, ref=4) + angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 bb 20.0000 1.5980 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:p4=,n2=,p4=,p4=,n2=,p4= class2 ba 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 120.0000 26.0680 -8.2980 -5.9430 # (ver=1.0, ref=4) + angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 bb -18.2870 1.0310 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:h1,n2=,p4=,h1,n2=,p4= class2 ba 40.0630 90.7910 1.0310 1.5980 # (ver=1.0, ref=4) + angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 110.9100 31.0910 0.0000 0.0000 # (ver=1.0, ref=4) + angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 bb 1.4570 1.0310 1.0310 # (ver=1.0, ref=4) + angle_coeff @angle:h1,n2=,h1,h1,n2=,h1 class2 ba 8.4900 8.4900 1.0310 1.0310 # (ver=1.0, ref=4) + angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 117.2000 37.2620 0.0000 0.0000 # (ver=1.0, ref=4) + angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 bb 12.5630 1.4740 1.0310 # (ver=1.0, ref=4) + angle_coeff @angle:c4,n2=,h1,c4,n2=,h1 class2 ba 18.4860 7.8370 1.4740 1.0310 # (ver=1.0, ref=4) + angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 110.8860 33.8300 -7.0430 -7.2460 # (ver=1.0, ref=4) + angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 bb 1.0500 1.1010 1.8000 # (ver=1.0, ref=4) + angle_coeff @angle:h1,c4,p4=,h1,c4,p4= class2 ba 19.8120 16.9400 1.1010 1.8000 # (ver=1.0, ref=4) + angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 107.4990 62.7310 0.0000 0.0000 # (ver=1.0, ref=4) + angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 bb 5.6640 1.1010 1.4740 # (ver=1.0, ref=4) + angle_coeff @angle:h1,c4,n2=,h1,c4,n2= class2 ba 6.4070 46.3730 1.1010 1.4740 # (ver=1.0, ref=4) + angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 117.3170 55.2420 0.0000 0.0000 # (ver=1.0, ref=4) + angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 bb 22.7100 1.5300 1.4740 # (ver=1.0, ref=4) + angle_coeff @angle:c4,c4,n2=,c4,c4,n2= class2 ba 19.2440 59.4220 1.5300 1.4740 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 120.0010 47.8410 -15.2290 -10.9070 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 bb 0.0 1.4170 1.7890 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,c3a,p4=,c3a,c3a,p4= class2 ba 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 120.0000 60.0000 0.0000 0.0000 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 bb 0.0 1.4170 1.4000 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,c3a,n2=,c3a,c3a,n2= class2 ba 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=4) + angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 105.8000 52.7061 -12.1090 -9.8681 # (ver=1.0, ref=3) + angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 bb -9.6879 1.4200 0.9494 # (ver=1.0, ref=3) + angle_coeff @angle:c4,o2,h1,c4,o2h,h1 class2 ba 28.5800 18.9277 1.4200 0.9494 # (ver=1.0, ref=3) + angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3) + angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c4,o2,c4,c4,o2h,c4 class2 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 104.5000 35.7454 -10.0067 -6.2729 # (ver=1.0, ref=3) + angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 bb -7.1131 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c4,o2,c4,c4,o2e,c4 class2 ba -2.8112 -2.8112 1.4200 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 108.1900 53.1250 -8.5016 0.0000 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 bb 20.6577 1.3768 0.9494 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,o2,h1,c3a,o2h,h1 class2 ba 53.8614 23.9224 1.3768 0.9494 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,o2,c4,c3a,o2h,c4 class2 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 102.9695 38.9739 -6.2595 -8.1710 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 bb 0.0 1.3768 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,o2,c4,c3a,o2e,c4 class2 ba 0.0 0.0 1.3768 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c4,o2,h1,c4,o2h class2 ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 108.7280 58.5446 -10.8088 -12.4006 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 bb 23.1979 1.1010 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:h1,c4,o2,h1,c4,o2e class2 ba 4.6189 55.3270 1.1010 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3) + angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c4,c4,o2,c4,c4,o2h class2 ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 111.2700 54.5381 -8.3642 -13.0838 # (ver=1.0, ref=3) + angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 bb 11.4318 1.5300 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c4,c4,o2,c4,c4,o2e class2 ba 2.6868 20.4033 1.5300 1.4200 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2h class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2e class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 123.4200 73.6781 -21.6787 0.0000 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 bb 48.4754 1.4170 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:c3a,c3a,o2,c3a,c3a,o2 class2 ba 58.4790 107.6806 1.4170 1.3768 # (ver=1.0, ref=3) + angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 110.7000 70.3069 -6.9375 0.0000 # (ver=1.0, ref=2) + angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2) + angle_coeff @angle:o2z,si4,o2z,o2z,si4,o2z class2 ba 23.4380 23.4380 1.6400 1.6400 # (ver=1.0, ref=2) + angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 107.4000 57.6643 -10.6506 4.6274 # (ver=1.0, ref=2) + angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 bb 11.6183 1.4783 1.6400 # (ver=1.0, ref=2) + angle_coeff @angle:h1,si4,o2z,h1,si4,o2z class2 ba 6.4278 20.5669 1.4783 1.6400 # (ver=1.0, ref=2) + angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2) + angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 bb 5.4896 1.8995 1.6400 # (ver=1.0, ref=2) + angle_coeff @angle:c4,si4,o2z,c4,si4,o2z class2 ba 6.4278 20.5669 1.8995 1.6400 # (ver=1.0, ref=2) + angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 114.9060 23.0218 -31.3993 24.9814 # (ver=1.0, ref=2) + angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 bb 0.0 1.8634 1.6400 # (ver=1.0, ref=2) + angle_coeff @angle:c3a,si4,o2z,c3a,si4,o2z class2 ba 0.0 0.0 1.8634 1.6400 # (ver=1.0, ref=2) + angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 159.0000 8.5000 -13.4188 -4.1785 # (ver=1.0, ref=2) + angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 bb 41.1143 1.6400 1.6400 # (ver=1.0, ref=2) + angle_coeff @angle:si4,o2z,si4,si4,o2z,si4 class2 ba 28.6686 28.6686 1.6400 1.6400 # (ver=1.0, ref=2) + angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 107.6600 39.6410 -12.9210 -2.4318 # (ver=1.0, ref=1) + angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 bb 5.3316 1.1010 1.1010 # (ver=1.0, ref=1) + angle_coeff @angle:h1,c4,h1,h1,c4,h1 class2 ba 18.1030 18.1030 1.1010 1.1010 # (ver=1.0, ref=1) + angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 110.7700 41.4530 -10.6040 5.1290 # (ver=1.0, ref=1) + angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 bb 3.3872 1.5300 1.1010 # (ver=1.0, ref=1) + angle_coeff @angle:c4,c4,h1,c4,c4,h1 class2 ba 20.7540 11.4210 1.5300 1.1010 # (ver=1.0, ref=1) + angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 112.6700 39.5160 -7.4430 -9.5583 # (ver=1.0, ref=1) + angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 bb 0.0 1.5300 1.5300 # (ver=1.0, ref=1) + angle_coeff @angle:c4,c4,c4,c4,c4,c4 class2 ba 8.0160 8.0160 1.5300 1.5300 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 bb 2.9168 1.5010 1.1010 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c4,h1,c3a,c4,h1 class2 ba 26.4608 11.7717 1.5010 1.1010 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 108.4000 43.9594 -8.3924 -9.3379 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 bb 0.0 1.5010 1.5300 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c4,c4,c3a,c4,c4 class2 ba 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 111.0000 44.3234 -9.4454 0.0000 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 bb 0.0 1.5010 1.5010 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c4,c3a,c3a,c4,c3a class2 ba 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 117.9400 35.1558 -12.4682 0.0000 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 bb 1.0795 1.4170 1.0982 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c3a,h1,c3a,c3a,h1 class2 ba 20.0033 24.2183 1.4170 1.0982 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 120.0500 44.7148 -22.7352 0.0000 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 bb 12.0676 1.4170 1.5010 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c3a,c4,c3a,c3a,c4 class2 ba 31.0771 47.0579 1.4170 1.5010 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 118.9000 61.0226 -34.9931 0.0000 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 bb 68.2856 1.4170 1.4170 # (ver=1.0, ref=1) + angle_coeff @angle:c3a,c3a,c3a,c3a,c3a,c3a class2 ba 28.8708 28.8708 1.4170 1.4170 # (ver=1.0, ref=1) + angle_coeff @angle:n3,p4=,o2,X,X,X class2 108.3000 86.7690 -5.1750 -17.6710 # (ver=1.0, ref=4) + angle_coeff @angle:n3,p4=,o2,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:n3,p4=,o2,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:n3,p4=,n3,X,X,X class2 107.1000 85.7690 -5.7790 -17.4890 # (ver=1.0, ref=4) + angle_coeff @angle:n3,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:n3,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:n2=,p4=,n3,X,X,X class2 123.2150 89.9230 -32.6120 -21.0960 # (ver=1.0, ref=4) + angle_coeff @angle:n2=,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:n2=,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,n3,X,X,X class2 103.9780 68.2570 -9.2210 -14.1740 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:h1,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,n3,X,X,X class2 108.1650 70.9770 -11.5480 -15.1090 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,n3,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:c3a,p4=,n3,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:h1,o2,p4=,X,X,X class2 117.0000 26.0310 -5.8280 -5.6200 # (ver=1.0, ref=4) + angle_coeff @angle:h1,o2,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:h1,o2,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:c4,o2,p4=,X,X,X class2 118.2830 35.0010 -10.3600 -7.8700 # (ver=1.0, ref=4) + angle_coeff @angle:c4,o2,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:c4,o2,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:h1,n3,p4=,X,X,X class2 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4) + angle_coeff @angle:h1,n3,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:h1,n3,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:c4,n3,p4=,X,X,X class2 120.0830 25.0010 -6.1170 -5.4570 # (ver=1.0, ref=4) + angle_coeff @angle:c4,n3,p4=,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:c4,n3,p4=,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + angle_coeff @angle:h1,o2z,si4,X,X,X class2 122.8000 23.7764 -19.8152 9.6331 # (ver=1.0, ref=2) + angle_coeff @angle:h1,o2z,si4,X,X,X class2 bb 0.0 1.0 1.0 # (ver=1.0, ref=2) + angle_coeff @angle:h1,o2z,si4,X,X,X class2 ba 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) + } # end of angle_coeff commands + + + # --------------- Dihedral Interactions: --------------------- + + + # -- Rules for generating (4-body) "dihedral" interactions: -- + # DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3] + + + write_once("Data Dihedrals By Type") { + @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* + @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* + @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* + @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* + @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i* + @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i* + @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bsi4,asi4,dsi4,i* + @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a @atom:*,p*,bo2z,ao2z,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* + @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* + @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i* + @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bsi4,asi4,dsi4,i* + @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* + @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* + @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* + @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* @atom:*,p*,bn1t,an1t,dn1t,i* + @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2z,an2z,dn2z,i* @atom:*,p*,bn2t,an2t,dn2t,i* @atom:*,p*,bn1t,an1t,dn1t,i* + @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* + @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* + @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* + @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* + @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bc4,ac4,dc4,i* + @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* + @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* + @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo1=,ao1=,do1=,i* + @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* + @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3m,an3m,dn3m,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* + @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 @atom:*,p*,bc3prime,ac3prime,dc3prime,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3prime,ac3prime,dc3prime,i* + @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i* + @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bn3o,an3o,dn3o,i* + @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i* + @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i* @atom:*,p*,bo1=,ao1=,do1=,i* + @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i* + @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bn3o,an3o,dn3o,i* + @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i* + @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* + @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a @atom:*,p*,bp4=,ap4=,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i* + @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* + @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* + @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,d*,i* + @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,d*,i* + @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* + @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* + @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bo2,ao2,do2,i* + @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* + @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* + @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,dn2=,i* + @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bn2=,an2=,dn2=,i* + @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* + @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bp4=,ap4=,dp4=,i* + @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* + @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* + @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* + @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* + @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* + @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* + @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* + @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* + @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* + @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* + @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* + @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* + @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* + @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* + @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,do2,i* + @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,do2,i* + @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,do2,i* + @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2h,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* + @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2e,ao2,do2,i* @atom:*,p*,bc4,ac4,dc4,i* + @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,d*,i* + @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* + @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* + @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,dsi4,i* @atom:*,p*,bo2z,ao2z,do2z,i* @atom:*,p*,bsi4,asi4,dsi4,i* + @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* + @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* + @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* + @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* + @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* + @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a @atom:*,p*,bsi4,asi4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* + @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* + @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* + @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* + @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* + @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a @atom:*,p*,bo2n,ao2n,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* + @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* + @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* + @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* + @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* + @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a @atom:*,p*,bo2h,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* + @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* + @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* + @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z @atom:*,p*,bo2e,ao2,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* + @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= @atom:*,p*,bo2e,ao2,d*,i* 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@atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* + @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* + @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* + @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* + @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* + @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a @atom:*,p*,bn2=,an2=,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* + @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* + @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* + @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* + @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* + @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a @atom:*,p*,bh1,ah1,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* + @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* + @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* + @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* + @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2=,an2=,d*,i* + @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,d*,i* + @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,d*,i* + @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a @atom:*,p*,bc4,ac4,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bsi4,asi4,d*,i* + @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2n,ao2n,d*,i* + @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2h,ao2,d*,i* + @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bo2e,ao2,d*,i* + @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bn2z,an2z,d*,i* + @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= @atom:*,p*,bc3a,ac3a,d*,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* 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@atom:*,p*,bc3a,ac3a,d*,i* + @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* + @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc4,ac4,dc4,i* + @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* + 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@atom:*,p*,bo2e,ao2,do2,i* + @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bo2,ao2,do2,i* + @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 @atom:*,p*,bh1,ah1,dh1,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 @atom:*,p*,bc4,ac4,dc4,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bh1,ah1,dh1,i* + @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc4,ac4,dc4,i* + @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* @atom:*,p*,bc3a,ac3a,dc3a,i* + @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc3prime,i* @atom:*,p*,b*,a*,dn3m,i* @atom:*,p*,b*,a*,dc3prime,i* @atom:*,p*,b*,a*,do1,i* + @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dn3o,i* @atom:*,p*,b*,a*,do1=,i* + @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,d*,i* + @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,dc3a,i* @atom:*,p*,b*,a*,dn2=,i* @atom:*,p*,b*,a*,d*,i* + @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,d*,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,d*,i* + @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,do2,i* + @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dn2=,i* + @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dh1,i* + @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,do2,i* + @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dn2=,i* + @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,dn3,i* @atom:*,p*,b*,a*,dp4=,i* @atom:*,p*,b*,a*,dh1,i* + @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,do2z,i* + @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dh1,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,dh1,i* + @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X @atom:*,p*,b*,a*,dc4,i* @atom:*,p*,b*,a*,dsi4,i* @atom:*,p*,b*,a*,do2z,i* @atom:*,p*,b*,a*,dh1,i* + } # end of "Data Dihedrals By Type" section + + + + # ------- Dihedral Force Field Parameters: ------- + # For an explanation of these parameters, visit: + # http://lammps.sandia.gov/doc/dihedral_class2.html + + # Syntax: + # dihedral_coeff DihedralTypeName DihedralStyle parameters... + + + write_once("In Settings") { + dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 aat -12.2900 112.0893 114.2676 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,si4,h1,si4,si4,si4,h1,si4,si4,si4 class2 bb13 0.0 1.4783 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.1010 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0977 112.0355 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 aat -12.9341 112.0977 112.0355 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,c4,h1,h1,si4,c4,h1,h1,si4,c4,h1 class2 bb13 0.0 1.4783 1.1010 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 at 0.4272 0.0000 0.0000 0.3382 0.0000 0.0000 113.1855 112.0355 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 aat -17.5802 113.1855 112.0355 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,c4,h1,c4,si4,c4,h1,c4,si4,c4,h1 class2 bb13 0.0 1.8995 1.1010 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 mbt 0.0000 0.0000 -0.6302 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 aat -10.8232 112.0893 112.0893 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,si4,si4,h1,h1,si4,si4,h1,h1,si4,si4,h1 class2 bb13 0.0 1.4783 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 mbt 0.0000 0.0000 -0.6941 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 aat -16.9141 113.0000 112.0893 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4,h1 class2 bb13 0.0 1.8995 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 mbt 0.0000 0.0000 -0.1909 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 aat -13.3679 112.0355 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,si4,h1,c4,si4,si4,h1,c4,si4,si4 class2 bb13 0.0 1.1010 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 mbt 0.0000 0.0000 -0.5906 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 aat 0.0 112.0355 112.0977 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,si4,h1,h1,c4,si4,h1,h1,c4,si4,h1 class2 bb13 0.0 1.1010 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 mbt 0.0000 0.0000 -0.3146 1.8634 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 at 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932 120.0000 109.5932 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 aat 0.0 120.0000 109.5932 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1 class2 bb13 0.0 1.4170 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 mbt 1.3445 3.5515 -4.9202 1.3750 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 ebt 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831 1.5140 1.4200 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 at 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405 100.3182 109.0000 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 aat -12.2070 100.3182 109.0000 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4 class2 bb13 0.0 1.5140 1.4200 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 0.0 0.0 0.0 0.0 0.0 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 mbt -0.1118 -1.1990 0.6784 1.3850 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 ebt 0.1726 -0.4823 0.2666 -0.7019 0.8305 -0.6874 1.3850 1.2160 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 at -0.3188 -0.0548 -0.3038 -0.2851 2.3997 -1.5747 121.9556 121.5420 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 aat -3.3556 121.9556 121.5420 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1=,c3prime,n3m,c3prime,o1= class2 bb13 0.0 1.3850 1.2160 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 114.2676 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 aat 0.0 114.2676 114.2676 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,si4,si4,si4,si4,si4 class2 bb13 0.0 2.3384 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 112.0893 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 aat 0.0 114.2676 112.0893 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,h1,si4,si4,si4,h1 class2 bb13 0.0 2.3384 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 2.3384 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.2676 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 aat 0.0 114.2676 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,si4,si4,si4,c4,si4,si4,si4,c4 class2 bb13 0.0 2.3384 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 114.2676 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 aat 0.0 112.0893 114.2676 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,si4,h1,si4,si4,si4 class2 bb13 0.0 1.4783 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 112.0893 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 aat 0.0 112.0893 112.0893 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,h1,h1,si4,si4,h1 class2 bb13 0.0 1.4783 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0893 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 aat 0.0 112.0893 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,h1,si4,si4,c4,h1,si4,si4,c4 class2 bb13 0.0 1.4783 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 114.2676 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 aat 0.0 113.0000 114.2676 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,si4,c4,si4,si4,si4 class2 bb13 0.0 1.8995 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 112.0893 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 aat 0.0 113.0000 112.0893 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,h1,c4,si4,si4,h1 class2 bb13 0.0 1.8995 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 mbt 0.0 0.0 0.0 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.0000 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 aat 0.0 113.0000 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,si4,X,c4,si4,si4,c4,c4,si4,si4,c4 class2 bb13 0.0 1.8995 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 aat 0.0 112.0355 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,si4,h1,c4,si4,si4 class2 bb13 0.0 1.1010 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.6400 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 114.9060 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 aat 0.0 112.0355 114.9060 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,o2z,h1,c4,si4,o2z class2 bb13 0.0 1.1010 1.6400 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 112.0977 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 aat 0.0 112.0355 112.0977 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,h1,h1,c4,si4,h1 class2 bb13 0.0 1.1010 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.0355 113.1855 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 aat 0.0 112.0355 113.1855 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,h1,c4,si4,c4,h1,c4,si4,c4 class2 bb13 0.0 1.1010 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 aat 0.0 112.6700 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,si4,c4,c4,si4,si4 class2 bb13 0.0 1.5300 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.6400 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 114.9060 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 aat 0.0 112.6700 114.9060 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,o2z,c4,c4,si4,o2z class2 bb13 0.0 1.5300 1.6400 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.0977 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 aat 0.0 112.6700 112.0977 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,h1,c4,c4,si4,h1 class2 bb13 0.0 1.5300 1.4783 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.1855 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 aat 0.0 112.6700 113.1855 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,c4,si4,X,c4,c4,si4,c4,c4,c4,si4,c4 class2 bb13 0.0 1.5300 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 -0.3500 0.0 0.0000 0.0 -0.0657 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 mbt 0.0 0.0 0.0 1.8995 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 aat 0.0 112.6700 113.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c4,c4,si4,si4,c4,c4,si4,si4,c4,c4,si4,si4 class2 bb13 0.0 1.5300 2.3384 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 0.0000 0.0 0.0000 0.0 -0.0231 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 mbt 0.0 0.0 0.0 1.8634 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4170 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 120.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 aat 0.0 114.9060 120.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,o2z,si4,c3a,c3a,o2z,si4,c3a,c3a class2 bb13 0.0 1.6400 1.4170 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 0.0000 0.0 0.0000 0.0 -0.0231 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 mbt 0.0 0.0 0.0 1.8634 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.4170 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.5932 120.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 aat 0.0 109.5932 120.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:X,si4,c3a,c3a,h1,si4,c3a,c3a,h1,si4,c3a,c3a class2 bb13 0.0 1.4783 1.4170 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 0.0000 0.0 1.5093 0.0 0.0000 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 mbt 0.0000 6.2168 0.0000 1.4170 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 at 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000 117.9400 120.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c3a,c3a,si4,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 bb13 0.0 1.0982 1.8634 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 0.0000 0.0 4.3270 0.0 0.0000 0.0 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 mbt 0.0000 11.1576 0.0000 1.4170 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 at 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000 118.9000 120.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 bb13 0.0 1.4170 1.8634 # (ver=1.0, ref=10) + dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.2259 0.0 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 aat 0.0 110.7700 110.9900 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,c4,n2z,h1,c4,c4,n2z,h1,c4,c4,n2z class2 bb13 0.0 1.1010 1.4814 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 0.0000 0.0 0.0000 0.0 -0.2021 0.0 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 mbt 0.0 0.0 0.0 1.4814 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.2343 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 113.5017 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 aat 0.0 110.9900 113.5017 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,c4,n2z,n2t,c4,c4,n2z,n2t,c4,c4,n2z,n2t class2 bb13 0.0 1.5300 1.2343 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 0.0000 0.0 0.0000 0.0 -0.2181 0.0 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 mbt 0.0 0.0 0.0 1.4814 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2343 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.9744 113.5017 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 aat 0.0 107.9744 113.5017 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c4,n2z,n2t,h1,c4,n2z,n2t,h1,c4,n2z,n2t class2 bb13 0.0 1.1010 1.2343 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 0.0000 0.0 0.0000 0.0 -0.1823 0.0 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 mbt 0.0 0.0 0.0 1.2343 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1354 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 113.5017 171.6211 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 aat 0.0 113.5017 171.6211 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:c4,n2z,n2t,n1t,c4,n2z,n2t,n1t,c4,n2z,n2t,n1t class2 bb13 0.0 1.4814 1.1354 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 0.0000 0.0 0.0000 0.0 -0.2637 0.0 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 mbt 0.0 0.0 0.0 1.2343 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0221 1.1354 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.0345 171.6211 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 aat 0.0 110.0345 171.6211 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,n2z,n2t,n1t,h1,n2z,n2t,n1t,h1,n2z,n2t,n1t class2 bb13 0.0 1.0221 1.1354 # (ver=1.0, ref=9) + dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 0.0000 0.0 3.4040 0.0 0.0000 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 mbt 0.0000 5.2012 0.0000 1.4170 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 aat 0.0 117.9400 120.7640 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c3a,c3a,n3m,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 bb13 0.0 1.0982 1.3950 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 mbt -13.7686 -2.5959 1.1934 1.5140 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 ebt 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099 1.1010 1.3750 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 at -0.0071 0.8005 13.2959 0.1212 1.4427 -0.0241 107.8594 100.3182 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 aat -13.9734 107.8594 100.3182 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o2,h1,c4,c3prime,o2e,h1,c4,c3prime,o2 class2 bb13 0.0 1.1010 1.3750 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 mbt 0.0000 0.0000 -1.0000 1.5140 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 ebt 2.9036 0.5307 0.1439 0.0536 0.0354 0.3853 1.1010 1.2160 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 at 0.0800 0.3339 14.4728 -0.2083 0.7308 -2.0667 107.8594 119.3000 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 aat -23.1923 107.8594 119.3000 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:h1,c4,c3prime,o1=,h1,c4,c3prime,o1=,h1,c4,c3prime,o1= class2 bb13 0.0 1.1010 1.2160 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 0.8905 0.0 3.2644 0.0 0.2646 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 mbt 0.4552 7.3091 0.2842 1.3750 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 ebt 0.0882 -2.4309 -0.7426 -4.2421 10.1102 1.6824 1.4200 1.2160 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 at -0.0327 1.0059 2.3573 1.9052 2.7261 5.9732 109.0000 118.9855 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 aat -32.9368 109.0000 118.9855 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,o1=,c4,o2e,c3prime,o1=,c4,o2,c3prime,o1= class2 bb13 0.0 1.4200 1.2160 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 -2.5594 0.0 2.2013 0.0 0.0325 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 mbt 0.0 0.0 0.0 1.3750 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5140 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.0000 100.3182 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 aat 0.0 109.0000 100.3182 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,c3prime,c4,c4,o2e,c3prime,c4,c4,o2,c3prime,c4 class2 bb13 0.0 1.4200 1.5140 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 0.0000 0.0 2.0521 0.0 0.0000 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 mbt 0.0 0.0 0.0 1.3850 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.2160 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0700 121.5420 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 aat 0.0 120.0700 121.5420 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1=,c3a,n3m,c3prime,o1= class2 bb13 0.0 1.3950 1.2160 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 0.0000 0.0 3.4040 0.0 0.0000 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 mbt 0.0000 5.2012 0.0000 1.4170 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aat 0.0 118.9000 120.7640 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 bb13 0.0 1.4170 1.3950 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 0.0000 0.0 0.7800 0.0 0.0000 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 mbt 0.0000 2.4002 0.0000 1.4890 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2160 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 125.5320 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 aat 0.0 116.0640 125.5320 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1=,c3a,c3a,c3prime,o1= class2 bb13 0.0 1.4170 1.2160 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0000 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 mbt 7.7147 4.2557 -1.0118 1.4200 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 ebt 0.2282 2.2998 -0.4473 0.9589 0.9190 -0.6015 1.3750 1.1010 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 at 0.0971 -0.8699 -0.3142 -0.0401 2.8061 -0.4990 109.0000 108.7280 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 aat -13.1500 109.0000 108.7280 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,h1,c3prime,o2e,c4,h1,c3prime,o2,c4,h1 class2 bb13 0.0 1.3750 1.1010 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 0.1302 0.0 -0.3250 0.0 0.1134 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 mbt 9.9416 2.6421 2.2333 1.4200 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 ebt 0.2560 0.8133 -0.0728 -1.2164 -0.1715 -0.0964 1.3750 1.5300 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 at 0.7229 -0.9159 -0.0890 -0.6765 1.4492 -0.4620 109.0000 111.2700 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 aat -15.7082 109.0000 111.2700 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,o2,c4,c4,c3prime,o2e,c4,c4,c3prime,o2,c4,c4 class2 bb13 0.0 1.3750 1.5300 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 0.0000 0.0 0.6500 0.0 0.0000 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 mbt 0.0 0.0 0.0 1.3950 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3850 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0700 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 aat 0.0 120.7640 120.0700 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m,c3prime class2 bb13 0.0 1.4170 1.3850 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 0.0000 0.0 2.1670 0.0 0.0000 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 aat 0.0 116.0640 117.9400 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 bb13 0.0 1.4890 1.0982 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 0.0000 0.0 4.6282 0.0 0.0000 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 mbt 0.0000 3.8762 0.0000 1.4170 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aat 0.0 118.9000 116.0640 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 bb13 0.0 1.4170 1.4890 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 0.0000 0.0 2.0000 0.0 0.0000 0.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4020 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.2100 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 -3.0000 108.5000 112.8000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 aat 0.0 108.5000 112.8000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,o2,n3o,o1=,c4,o2n,n3o,o1=,c4,o2n,n3o,o1= class2 bb13 0.0 1.4350 1.2100 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 0.0000 0.0 -0.4000 0.0 -0.2000 0.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 mbt 0.0 0.0 0.0 1.4350 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4020 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.5000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 aat 0.0 105.0000 108.5000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,o2,n3o,c4,c4,o2n,n3o,c4,c4,o2n,n3o class2 bb13 0.0 1.5300 1.4020 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.2100 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 at 0.0000 -0.3086 0.0000 0.0000 1.0352 0.0000 107.0000 117.5000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 aat -16.2615 107.0000 117.5000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c4,n3o,o1=,h1,c4,n3o,o1=,h1,c4,n3o,o1= class2 bb13 0.0 1.1010 1.2100 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 0.0000 0.0 1.1600 0.0 0.0000 0.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 mbt 0.0 0.0 0.0 1.4300 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.2100 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 at 0.0000 0.0000 0.0000 0.0000 -3.4207 0.0000 118.8000 117.7000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 aat -18.0436 118.8000 117.7000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1=,c3a,c3a,n3o,o1= class2 bb13 0.0 1.4170 1.2100 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 0.0000 0.0 2.9126 0.0 0.0000 0.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 at 0.0000 -8.0369 0.0000 0.0000 0.0000 0.0000 117.9400 118.8000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 aat 2.1508 117.9400 118.8000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:h1,c3a,c3a,n3o,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 bb13 0.0 1.0982 1.4300 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.0000 0.0 7.2124 0.0 0.0000 0.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 at 0.0000 7.7594 0.0000 0.0000 0.0000 0.0000 118.9000 118.8000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aat -34.9681 118.9000 118.8000 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 112.2150 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 aat 0.0 135.0000 112.2150 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,o2,p4=,n2=,p4=,o2 class2 bb13 0.0 1.5980 1.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 125.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 aat 0.0 135.0000 125.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2= class2 bb13 0.0 1.5980 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 110.0330 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 aat 0.0 135.0000 110.0330 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1 class2 bb13 0.0 1.5980 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 119.3000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 aat 0.0 135.0000 119.3000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c4,p4=,n2=,p4=,c4 class2 bb13 0.0 1.5980 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 135.0000 109.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 aat 0.0 135.0000 109.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,p4=,n2=,p4=,c3a,p4=,n2=,p4=,c3a class2 bb13 0.0 1.5980 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 aat 0.0 120.0000 112.2150 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 bb13 0.0 1.0310 1.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 125.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 aat 0.0 120.0000 125.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,n2=,h1,n2=,p4=,n2= class2 bb13 0.0 1.0310 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 aat 0.0 120.0000 110.0330 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 bb13 0.0 1.0310 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 119.3000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 aat 0.0 120.0000 119.3000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c4,h1,n2=,p4=,c4 class2 bb13 0.0 1.0310 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 109.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 aat 0.0 120.0000 109.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n2=,p4=,X,h1,n2=,p4=,c3a,h1,n2=,p4=,c3a class2 bb13 0.0 1.0310 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 aat 0.0 110.8860 119.3000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 bb13 0.0 1.1010 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 aat 0.0 110.8860 102.9000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 bb13 0.0 1.1010 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.5000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 aat 0.0 110.8860 102.5000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,p4=,X,h1,c4,p4=,c4,h1,c4,p4=,c4 class2 bb13 0.0 1.1010 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0200 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4990 117.2000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 aat 0.0 107.4990 117.2000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 bb13 0.0 1.1010 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0200 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 mbt 0.0 0.0 0.0 1.4740 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.2000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 aat 0.0 117.3170 117.2000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c4,n2=,X,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 bb13 0.0 1.5300 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 107.3650 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 aat 0.0 120.0010 107.3650 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,o2,c3a,c3a,p4=,o2 class2 bb13 0.0 1.4170 1.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 aat 0.0 120.0010 109.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 bb13 0.0 1.4170 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 aat 0.0 120.0010 108.2310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 110.2310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 aat 0.0 120.0010 110.2310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,p4=,X,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 1.8000 0.0 0.5000 0.0 2.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 mbt 0.0000 0.0000 0.0000 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5980 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 125.0000 135.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 aat 0.0 125.0000 135.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4=,n2=,p4= class2 bb13 0.0 1.5980 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.0330 135.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 aat 0.0 110.0330 135.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,p4=,n2=,p4=,h1,p4=,n2=,p4=,h1,p4=,n2=,p4= class2 bb13 0.0 1.4300 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 112.2150 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 aat 0.0 120.0000 112.2150 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,o2,h1,n2=,p4=,o2,h1,n2=,p4=,o2 class2 bb13 0.0 1.0310 1.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0310 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 110.0330 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 aat -3.7880 120.0000 110.0330 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n2=,p4=,h1,h1,n2=,p4=,h1,h1,n2=,p4=,h1 class2 bb13 0.0 1.0310 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3690 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 119.3000 120.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 aat -11.1020 119.3000 120.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1 class2 bb13 0.0 1.8000 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 mbt 0.0 0.0 0.0 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 109.6000 120.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 aat 0.0 109.6000 120.0000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,p4=,n2=,h1,c3a,p4=,n2=,h1,c3a,p4=,n2=,h1 class2 bb13 0.0 1.7890 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 119.3000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 aat -19.9340 110.8860 119.3000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,n2=,h1,c4,p4=,n2=,h1,c4,p4=,n2= class2 bb13 0.0 1.1010 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.8860 102.9000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 aat -16.0180 110.8860 102.9000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,p4=,h1,h1,c4,p4=,h1,h1,c4,p4=,h1 class2 bb13 0.0 1.1010 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0680 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 mbt 0.0 0.0 0.0 1.8000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8000 1.1010 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.5000 110.8860 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 aat -25.5460 102.5000 110.8860 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,p4=,c4,h1,c4,p4=,c4,h1,c4,p4=,c4,h1 class2 bb13 0.0 1.8000 1.1010 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 1.2660 0.0 -0.7740 0.0 0.0380 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 mbt -0.4140 -2.8620 0.0070 1.4740 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 at -1.8950 1.2210 -0.7460 0.1100 0.0650 0.1090 107.4990 117.2000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 aat -9.6280 107.4990 117.2000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,n2=,h1,h1,c4,n2=,h1,h1,c4,n2=,h1 class2 bb13 0.0 1.1010 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 -5.0720 0.0 -0.4980 0.0 -0.4380 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 mbt -2.3800 2.5290 -0.7300 1.4740 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 at -2.5230 2.8480 2.0590 -3.6920 4.0610 -1.5440 117.3170 117.2000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 aat -8.8980 117.3170 117.2000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2=,h1 class2 bb13 0.0 1.5300 1.0310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 -0.1510 0.0 0.0100 0.0 -0.1860 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 mbt -3.5150 -2.2980 -1.2770 1.5300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 110.7700 117.3170 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 aat -27.5060 110.7700 117.3170 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,c4,n2=,h1,c4,c4,n2=,h1,c4,c4,n2= class2 bb13 0.0 1.1010 1.4740 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 0.0970 0.0 0.0720 0.0 -0.2580 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 mbt 0.0000 0.0000 0.0000 1.5300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 at -2.0980 1.8610 -1.6890 -0.1220 1.8930 -0.5670 112.6700 117.3170 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 aat 0.0000 112.6700 117.3170 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c4,c4,c4,n2=,c4,c4,c4,n2=,c4,c4,c4,n2= class2 bb13 0.0 1.5300 1.4740 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 109.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 aat 0.0 120.0010 109.6000 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4=,n2= class2 bb13 0.0 1.4170 1.5980 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 -0.2720 0.0 1.1900 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 mbt 0.0 0.0 0.0 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 108.2310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 aat 0.0 120.0010 108.2310 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1 class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 0.0000 0.0 2.2700 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 aat 0.0 117.9400 120.0010 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c3a,c3a,p4=,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 bb13 0.0 1.0982 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 0.0000 0.0 5.4770 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aat 0.0 118.9000 120.0010 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 0.1863 0.0 -0.4338 0.0 -0.2121 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 mbt 0.0000 0.9241 -0.5889 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 ebt -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9494 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 at -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 aat -10.5093 108.7280 105.8000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,o2,h1,h1,c4,o2h,h1,h1,c4,o2,h1 class2 bb13 0.0 1.1010 0.9494 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 0.5302 0.0 0.0000 0.0 -0.3966 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 mbt -6.8007 -4.6546 -1.4101 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 aat -16.4438 104.5000 108.7280 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2h,c4,h1,c4,o2,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 0.5302 0.0 0.0000 0.0 -0.3966 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 mbt -6.8007 -4.6546 -1.4101 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 ebt -0.1620 0.1564 -1.1408 -0.6054 1.3339 0.9648 1.4200 1.1010 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 at -0.6653 0.4340 -0.7777 0.5144 1.6393 -1.8234 104.5000 108.7280 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 aat -16.4438 104.5000 108.7280 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,o2,c4,h1,c4,o2e,c4,h1,c4,o2,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0720 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 mbt 0.0 0.0 0.0 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 aat 0.0 102.9695 108.7280 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2h,c4,h1,c3a,o2,c4,h1 class2 bb13 0.0 1.3768 1.1010 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 0.9513 0.0 0.1155 0.0 0.0720 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 mbt 0.0 0.0 0.0 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.1010 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 102.9695 108.7280 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 aat 0.0 102.9695 108.7280 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,o2,c4,h1,c3a,o2e,c4,h1,c3a,o2,c4,h1 class2 bb13 0.0 1.3768 1.1010 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 -0.6732 0.0 -0.4778 0.0 -0.1670 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 mbt 1.2472 0.0000 0.7485 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 ebt -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9494 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 at -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 aat -12.1038 111.2700 105.8000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2,h1 class2 bb13 0.0 1.5300 0.9494 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 mbt -5.9288 -2.7007 -0.3175 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 aat -19.0059 111.2700 104.5000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2,c4 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 -0.4000 0.0 -0.4028 0.0 -0.2450 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 mbt -5.9288 -2.7007 -0.3175 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 ebt -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 at -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 aat -19.0059 111.2700 104.5000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2,c4 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4350 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 105.0000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 aat -14.0484 105.0000 105.0000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 bb13 0.0 1.4350 1.4350 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 aat -14.0484 105.0000 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4350 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 105.0000 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 aat -14.0484 105.0000 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 aat -14.0484 111.2700 105.0000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4350 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 105.0000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 aat -14.0484 111.2700 105.0000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 1.1000 0.0 -0.0500 0.0 -0.1441 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 mbt -17.2585 -3.6157 -0.8364 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 aat -14.0484 111.2700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:o2,c4,c4,o2,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4350 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 105.0000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 aat -20.2006 110.7700 105.0000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2n,h1,c4,c4,o2n class2 bb13 0.0 1.1010 1.4350 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 aat -20.2006 110.7700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2h,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 -0.1435 0.0 0.2530 0.0 -0.0905 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 mbt -16.7975 -1.2296 -0.2750 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 ebt 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 at 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 aat -20.2006 110.7700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c4,c4,o2,h1,c4,c4,o2e,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4350 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 105.0000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 aat -29.0420 112.6700 105.0000 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2n,c4,c4,c4,o2n class2 bb13 0.0 1.5300 1.4350 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 aat -29.0420 112.6700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2h,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 0.7137 0.0 0.2660 0.0 -0.2545 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 mbt -21.8842 -7.6764 -0.6868 1.5300 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 ebt -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 at 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 aat -29.0420 112.6700 111.2700 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c4,c4,c4,o2,c4,c4,c4,o2e,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 0.0000 0.0 1.5000 0.0 0.0000 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 mbt 0.0 0.0 0.0 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 aat 0.0 123.4200 102.9695 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2h,c4,c3a,c3a,o2,c4 class2 bb13 0.0 1.4170 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 0.0000 0.0 1.5000 0.0 0.0000 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 mbt 0.0 0.0 0.0 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 102.9695 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 aat 0.0 123.4200 102.9695 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,c4,c3a,c3a,o2e,c4,c3a,c3a,o2,c4 class2 bb13 0.0 1.4170 1.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 110.7000 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 aat 0.0 159.0000 110.7000 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,o2z,si4,o2z,si4,o2z class2 bb13 0.0 1.6400 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.4783 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 107.4000 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 aat 0.0 159.0000 107.4000 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,h1,si4,o2z,si4,h1 class2 bb13 0.0 1.6400 1.4783 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8995 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 aat 0.0 159.0000 114.9060 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c4,si4,o2z,si4,c4 class2 bb13 0.0 1.6400 1.8995 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.8634 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 159.0000 114.9060 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 aat 0.0 159.0000 114.9060 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,o2z,si4,X,si4,o2z,si4,c3a,si4,o2z,si4,c3a class2 bb13 0.0 1.6400 1.8634 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 -0.2250 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.6400 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7000 159.0000 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 aat 0.0 110.7000 159.0000 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4,o2z,si4 class2 bb13 0.0 1.6400 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4783 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 107.4000 159.0000 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 aat 0.0 107.4000 159.0000 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,si4,o2z,si4,h1,si4,o2z,si4,h1,si4,o2z,si4 class2 bb13 0.0 1.4783 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 0.0000 0.0 0.0000 0.0 -0.0100 0.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 mbt 0.0 0.0 0.0 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 114.9060 159.0000 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 aat 0.0 114.9060 159.0000 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,si4,c4,si4,o2z,si4,c4,si4,o2z,si4 class2 bb13 0.0 1.8995 1.6400 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,si4,si4,c4,c4,si4 class2 bb13 0.0 1.8995 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 aat 0.0 112.6700 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2n,si4,c4,c4,o2n class2 bb13 0.0 1.8995 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2h,si4,c4,c4,o2 class2 bb13 0.0 1.8995 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,o2e,si4,c4,c4,o2 class2 bb13 0.0 1.8995 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 aat 0.0 112.6700 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2z,si4,c4,c4,n2z class2 bb13 0.0 1.8995 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 aat 0.0 112.6700 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,n2=,si4,c4,c4,n2= class2 bb13 0.0 1.8995 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 aat 0.0 112.6700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,h1,si4,c4,c4,h1 class2 bb13 0.0 1.8995 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c4,si4,c4,c4,c4 class2 bb13 0.0 1.8995 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8995 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 aat 0.0 112.6700 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,si4,c4,c4,c3a,si4,c4,c4,c3a class2 bb13 0.0 1.8995 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 aat 0.0 105.0000 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,si4,o2n,c4,c4,si4 class2 bb13 0.0 1.4350 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 aat 0.0 105.0000 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2n,o2n,c4,c4,o2n class2 bb13 0.0 1.4350 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 aat 0.0 105.0000 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2h,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 aat 0.0 105.0000 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,o2e,o2n,c4,c4,o2 class2 bb13 0.0 1.4350 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 aat 0.0 105.0000 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2z,o2n,c4,c4,n2z class2 bb13 0.0 1.4350 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 aat 0.0 105.0000 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,n2=,o2n,c4,c4,n2= class2 bb13 0.0 1.4350 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 aat 0.0 105.0000 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,h1,o2n,c4,c4,h1 class2 bb13 0.0 1.4350 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 aat 0.0 105.0000 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c4,o2n,c4,c4,c4 class2 bb13 0.0 1.4350 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4350 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 105.0000 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 aat 0.0 105.0000 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2n,c4,c4,c3a,o2n,c4,c4,c3a class2 bb13 0.0 1.4350 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,si4,o2,c4,c4,si4 class2 bb13 0.0 1.4200 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 aat 0.0 111.2700 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 aat 0.0 111.2700 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2z,o2,c4,c4,n2z class2 bb13 0.0 1.4200 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 aat 0.0 111.2700 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,n2=,o2,c4,c4,n2= class2 bb13 0.0 1.4200 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 aat 0.0 111.2700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,h1,o2,c4,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c4,o2,c4,c4,c4 class2 bb13 0.0 1.4200 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 aat 0.0 111.2700 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2h,c4,c4,c3a,o2,c4,c4,c3a class2 bb13 0.0 1.4200 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,si4,o2,c4,c4,si4 class2 bb13 0.0 1.4200 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 aat 0.0 111.2700 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2n,o2,c4,c4,o2n class2 bb13 0.0 1.4200 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2h,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 aat 0.0 111.2700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,o2e,o2,c4,c4,o2 class2 bb13 0.0 1.4200 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 aat 0.0 111.2700 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2z,o2,c4,c4,n2z class2 bb13 0.0 1.4200 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 aat 0.0 111.2700 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,n2=,o2,c4,c4,n2= class2 bb13 0.0 1.4200 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 aat 0.0 111.2700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,h1,o2,c4,c4,h1 class2 bb13 0.0 1.4200 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 aat 0.0 111.2700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c4,o2,c4,c4,c4 class2 bb13 0.0 1.4200 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4200 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 111.2700 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 aat 0.0 111.2700 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,o2e,c4,c4,c3a,o2,c4,c4,c3a class2 bb13 0.0 1.4200 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 aat 0.0 110.9900 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,si4,n2z,c4,c4,si4 class2 bb13 0.0 1.4814 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 aat 0.0 110.9900 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2n,n2z,c4,c4,o2n class2 bb13 0.0 1.4814 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 aat 0.0 110.9900 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2h,n2z,c4,c4,o2 class2 bb13 0.0 1.4814 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 aat 0.0 110.9900 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,o2e,n2z,c4,c4,o2 class2 bb13 0.0 1.4814 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 aat 0.0 110.9900 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2z,n2z,c4,c4,n2z class2 bb13 0.0 1.4814 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 aat 0.0 110.9900 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,n2=,n2z,c4,c4,n2= class2 bb13 0.0 1.4814 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 aat 0.0 110.9900 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,h1,n2z,c4,c4,h1 class2 bb13 0.0 1.4814 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 aat 0.0 110.9900 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c4,n2z,c4,c4,c4 class2 bb13 0.0 1.4814 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4814 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.9900 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 aat 0.0 110.9900 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2z,c4,c4,c3a,n2z,c4,c4,c3a class2 bb13 0.0 1.4814 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 aat 0.0 117.3170 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,si4,n2=,c4,c4,si4 class2 bb13 0.0 1.4740 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 aat 0.0 117.3170 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2n,n2=,c4,c4,o2n class2 bb13 0.0 1.4740 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 aat 0.0 117.3170 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2h,n2=,c4,c4,o2 class2 bb13 0.0 1.4740 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 aat 0.0 117.3170 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,o2e,n2=,c4,c4,o2 class2 bb13 0.0 1.4740 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 aat 0.0 117.3170 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2z,n2=,c4,c4,n2z class2 bb13 0.0 1.4740 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 aat 0.0 117.3170 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,n2=,n2=,c4,c4,n2= class2 bb13 0.0 1.4740 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 aat 0.0 117.3170 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,h1,n2=,c4,c4,h1 class2 bb13 0.0 1.4740 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 aat 0.0 117.3170 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c4,n2=,c4,c4,c4 class2 bb13 0.0 1.4740 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4740 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.3170 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 aat 0.0 117.3170 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,n2=,c4,c4,c3a,n2=,c4,c4,c3a class2 bb13 0.0 1.4740 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 aat 0.0 110.7700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,si4,h1,c4,c4,si4 class2 bb13 0.0 1.1010 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 aat 0.0 110.7700 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2n,h1,c4,c4,o2n class2 bb13 0.0 1.1010 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 aat 0.0 110.7700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2h,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 aat 0.0 110.7700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,o2e,h1,c4,c4,o2 class2 bb13 0.0 1.1010 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 aat 0.0 110.7700 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2z,h1,c4,c4,n2z class2 bb13 0.0 1.1010 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 aat 0.0 110.7700 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,n2=,h1,c4,c4,n2= class2 bb13 0.0 1.1010 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 aat 0.0 110.7700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,h1,h1,c4,c4,h1 class2 bb13 0.0 1.1010 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 aat 0.0 110.7700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c4,h1,c4,c4,c4 class2 bb13 0.0 1.1010 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.1010 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 110.7700 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 aat 0.0 110.7700 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,h1,c4,c4,c3a,h1,c4,c4,c3a class2 bb13 0.0 1.1010 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,si4,c4,c4,c4,si4 class2 bb13 0.0 1.5300 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 aat 0.0 112.6700 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2n,c4,c4,c4,o2n class2 bb13 0.0 1.5300 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2h,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 aat 0.0 112.6700 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,o2e,c4,c4,c4,o2 class2 bb13 0.0 1.5300 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 aat 0.0 112.6700 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2z,c4,c4,c4,n2z class2 bb13 0.0 1.5300 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 aat 0.0 112.6700 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,n2=,c4,c4,c4,n2= class2 bb13 0.0 1.5300 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 aat 0.0 112.6700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,h1,c4,c4,c4,h1 class2 bb13 0.0 1.5300 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 aat 0.0 112.6700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c4,c4,c4,c4,c4 class2 bb13 0.0 1.5300 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5300 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 112.6700 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 aat 0.0 112.6700 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c4,c4,c4,c3a,c4,c4,c4,c3a class2 bb13 0.0 1.5300 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 aat 0.0 108.4000 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,si4,c3a,c4,c4,si4 class2 bb13 0.0 1.5010 1.8995 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 aat 0.0 108.4000 105.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2n,c3a,c4,c4,o2n class2 bb13 0.0 1.5010 1.4350 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 aat 0.0 108.4000 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2h,c3a,c4,c4,o2 class2 bb13 0.0 1.5010 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 aat 0.0 108.4000 111.2700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,o2e,c3a,c4,c4,o2 class2 bb13 0.0 1.5010 1.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 aat 0.0 108.4000 110.9900 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2z,c3a,c4,c4,n2z class2 bb13 0.0 1.5010 1.4814 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 aat 0.0 108.4000 117.3170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,n2=,c3a,c4,c4,n2= class2 bb13 0.0 1.5010 1.4740 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aat 0.0 108.4000 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 bb13 0.0 1.5010 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 aat 0.0 108.4000 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c4,c3a,c4,c4,c4 class2 bb13 0.0 1.5010 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 0.0000 0.0 0.0000 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 mbt 0.0 0.0 0.0 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 108.4000 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 aat 0.0 108.4000 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c4,c4,X,c3a,c4,c4,c3a,c3a,c4,c4,c3a class2 bb13 0.0 1.5010 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,si4,si4,c3a,c3a,si4 class2 bb13 0.0 1.8634 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 aat 0.0 120.0000 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,p4=,si4,c3a,c3a,p4= class2 bb13 0.0 1.8634 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2h,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2e,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,o2,si4,c3a,c3a,o2 class2 bb13 0.0 1.8634 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 aat 0.0 120.0000 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3o,si4,c3a,c3a,n3o class2 bb13 0.0 1.8634 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 aat 0.0 120.0000 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n3m,si4,c3a,c3a,n3m class2 bb13 0.0 1.8634 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,n2=,si4,c3a,c3a,n2= class2 bb13 0.0 1.8634 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 aat 0.0 120.0000 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,h1,si4,c3a,c3a,h1 class2 bb13 0.0 1.8634 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 aat 0.0 120.0000 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c4,si4,c3a,c3a,c4 class2 bb13 0.0 1.8634 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 aat 0.0 120.0000 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3prime,si4,c3a,c3a,c3prime class2 bb13 0.0 1.8634 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.8634 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 aat 0.0 120.0000 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,si4,c3a,c3a,c3a,si4,c3a,c3a,c3a class2 bb13 0.0 1.8634 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 aat 0.0 120.0010 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,si4,p4=,c3a,c3a,si4 class2 bb13 0.0 1.7890 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 aat 0.0 120.0010 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,p4=,p4=,c3a,c3a,p4= class2 bb13 0.0 1.7890 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2h,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2e,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 aat 0.0 120.0010 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,o2,p4=,c3a,c3a,o2 class2 bb13 0.0 1.7890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 aat 0.0 120.0010 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3o,p4=,c3a,c3a,n3o class2 bb13 0.0 1.7890 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 aat 0.0 120.0010 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n3m,p4=,c3a,c3a,n3m class2 bb13 0.0 1.7890 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 aat 0.0 120.0010 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,n2=,p4=,c3a,c3a,n2= class2 bb13 0.0 1.7890 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 aat 0.0 120.0010 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,h1,p4=,c3a,c3a,h1 class2 bb13 0.0 1.7890 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 aat 0.0 120.0010 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c4,p4=,c3a,c3a,c4 class2 bb13 0.0 1.7890 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 aat 0.0 120.0010 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3prime,p4=,c3a,c3a,c3prime class2 bb13 0.0 1.7890 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.7890 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0010 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 aat 0.0 120.0010 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,p4=,c3a,c3a,c3a,p4=,c3a,c3a,c3a class2 bb13 0.0 1.7890 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2h,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2e,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,si4,o2,c3a,c3a,si4 class2 bb13 0.0 1.3768 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 aat 0.0 123.4200 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,p4=,o2,c3a,c3a,p4= class2 bb13 0.0 1.3768 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2h,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2e,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 aat 0.0 123.4200 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,o2,o2,c3a,c3a,o2 class2 bb13 0.0 1.3768 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 aat 0.0 123.4200 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3o,o2,c3a,c3a,n3o class2 bb13 0.0 1.3768 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 aat 0.0 123.4200 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n3m,o2,c3a,c3a,n3m class2 bb13 0.0 1.3768 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 aat 0.0 123.4200 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,n2=,o2,c3a,c3a,n2= class2 bb13 0.0 1.3768 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 aat 0.0 123.4200 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,h1,o2,c3a,c3a,h1 class2 bb13 0.0 1.3768 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 aat 0.0 123.4200 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c4,o2,c3a,c3a,c4 class2 bb13 0.0 1.3768 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 aat 0.0 123.4200 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3prime,o2,c3a,c3a,c3prime class2 bb13 0.0 1.3768 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3768 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 123.4200 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 aat 0.0 123.4200 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a class2 bb13 0.0 1.3768 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 aat 0.0 118.8000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,si4,n3o,c3a,c3a,si4 class2 bb13 0.0 1.4300 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 aat 0.0 118.8000 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,p4=,n3o,c3a,c3a,p4= class2 bb13 0.0 1.4300 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2h,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2e,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 aat 0.0 118.8000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,o2,n3o,c3a,c3a,o2 class2 bb13 0.0 1.4300 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 aat 0.0 118.8000 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3o,n3o,c3a,c3a,n3o class2 bb13 0.0 1.4300 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 aat 0.0 118.8000 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n3m,n3o,c3a,c3a,n3m class2 bb13 0.0 1.4300 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 aat 0.0 118.8000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,n2=,n3o,c3a,c3a,n2= class2 bb13 0.0 1.4300 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 aat 0.0 118.8000 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,h1,n3o,c3a,c3a,h1 class2 bb13 0.0 1.4300 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 aat 0.0 118.8000 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c4,n3o,c3a,c3a,c4 class2 bb13 0.0 1.4300 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 aat 0.0 118.8000 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3prime,n3o,c3a,c3a,c3prime class2 bb13 0.0 1.4300 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4300 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.8000 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 aat 0.0 118.8000 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3o,c3a,c3a,c3a,n3o,c3a,c3a,c3a class2 bb13 0.0 1.4300 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 aat 0.0 120.7640 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,si4,n3m,c3a,c3a,si4 class2 bb13 0.0 1.3950 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 aat 0.0 120.7640 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,p4=,n3m,c3a,c3a,p4= class2 bb13 0.0 1.3950 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2h,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2e,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 aat 0.0 120.7640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,o2,n3m,c3a,c3a,o2 class2 bb13 0.0 1.3950 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 aat 0.0 120.7640 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3o,n3m,c3a,c3a,n3o class2 bb13 0.0 1.3950 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 aat 0.0 120.7640 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n3m,n3m,c3a,c3a,n3m class2 bb13 0.0 1.3950 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 aat 0.0 120.7640 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,n2=,n3m,c3a,c3a,n2= class2 bb13 0.0 1.3950 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 aat 0.0 120.7640 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,h1,n3m,c3a,c3a,h1 class2 bb13 0.0 1.3950 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 aat 0.0 120.7640 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c4,n3m,c3a,c3a,c4 class2 bb13 0.0 1.3950 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 aat 0.0 120.7640 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3prime,n3m,c3a,c3a,c3prime class2 bb13 0.0 1.3950 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.3950 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.7640 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 aat 0.0 120.7640 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n3m,c3a,c3a,c3a,n3m,c3a,c3a,c3a class2 bb13 0.0 1.3950 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,si4,n2=,c3a,c3a,si4 class2 bb13 0.0 1.4000 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 aat 0.0 120.0000 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,p4=,n2=,c3a,c3a,p4= class2 bb13 0.0 1.4000 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2h,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2e,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 aat 0.0 120.0000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,o2,n2=,c3a,c3a,o2 class2 bb13 0.0 1.4000 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 aat 0.0 120.0000 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3o,n2=,c3a,c3a,n3o class2 bb13 0.0 1.4000 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 aat 0.0 120.0000 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n3m,n2=,c3a,c3a,n3m class2 bb13 0.0 1.4000 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 aat 0.0 120.0000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,n2=,n2=,c3a,c3a,n2= class2 bb13 0.0 1.4000 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 aat 0.0 120.0000 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,h1,n2=,c3a,c3a,h1 class2 bb13 0.0 1.4000 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 aat 0.0 120.0000 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c4,n2=,c3a,c3a,c4 class2 bb13 0.0 1.4000 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 aat 0.0 120.0000 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3prime,n2=,c3a,c3a,c3prime class2 bb13 0.0 1.4000 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4000 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0000 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 aat 0.0 120.0000 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,n2=,c3a,c3a,c3a,n2=,c3a,c3a,c3a class2 bb13 0.0 1.4000 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,si4,h1,c3a,c3a,si4 class2 bb13 0.0 1.0982 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 aat 0.0 117.9400 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,p4=,h1,c3a,c3a,p4= class2 bb13 0.0 1.0982 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 aat 0.0 117.9400 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 bb13 0.0 1.0982 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 aat 0.0 117.9400 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3o,h1,c3a,c3a,n3o class2 bb13 0.0 1.0982 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 aat 0.0 117.9400 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n3m,h1,c3a,c3a,n3m class2 bb13 0.0 1.0982 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 aat 0.0 117.9400 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,n2=,h1,c3a,c3a,n2= class2 bb13 0.0 1.0982 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 aat 0.0 117.9400 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 bb13 0.0 1.0982 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 aat 0.0 117.9400 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c4,h1,c3a,c3a,c4 class2 bb13 0.0 1.0982 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 aat 0.0 117.9400 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3prime,h1,c3a,c3a,c3prime class2 bb13 0.0 1.0982 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0982 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 117.9400 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 aat 0.0 117.9400 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a class2 bb13 0.0 1.0982 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 aat 0.0 120.0500 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,si4,c4,c3a,c3a,si4 class2 bb13 0.0 1.5010 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 aat 0.0 120.0500 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,p4=,c4,c3a,c3a,p4= class2 bb13 0.0 1.5010 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2h,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2e,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 aat 0.0 120.0500 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,o2,c4,c3a,c3a,o2 class2 bb13 0.0 1.5010 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 aat 0.0 120.0500 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3o,c4,c3a,c3a,n3o class2 bb13 0.0 1.5010 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 aat 0.0 120.0500 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n3m,c4,c3a,c3a,n3m class2 bb13 0.0 1.5010 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 aat 0.0 120.0500 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,n2=,c4,c3a,c3a,n2= class2 bb13 0.0 1.5010 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 aat 0.0 120.0500 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 bb13 0.0 1.5010 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 aat 0.0 120.0500 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c4,c4,c3a,c3a,c4 class2 bb13 0.0 1.5010 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 aat 0.0 120.0500 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3prime,c4,c3a,c3a,c3prime class2 bb13 0.0 1.5010 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.5010 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 aat 0.0 120.0500 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a class2 bb13 0.0 1.5010 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 aat 0.0 116.0640 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,si4,c3prime,c3a,c3a,si4 class2 bb13 0.0 1.4890 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 aat 0.0 116.0640 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,p4=,c3prime,c3a,c3a,p4= class2 bb13 0.0 1.4890 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2h,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2e,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 aat 0.0 116.0640 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,o2,c3prime,c3a,c3a,o2 class2 bb13 0.0 1.4890 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 aat 0.0 116.0640 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3o,c3prime,c3a,c3a,n3o class2 bb13 0.0 1.4890 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 aat 0.0 116.0640 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n3m,c3prime,c3a,c3a,n3m class2 bb13 0.0 1.4890 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 aat 0.0 116.0640 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,n2=,c3prime,c3a,c3a,n2= class2 bb13 0.0 1.4890 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 aat 0.0 116.0640 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,h1,c3prime,c3a,c3a,h1 class2 bb13 0.0 1.4890 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 aat 0.0 116.0640 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c4,c3prime,c3a,c3a,c4 class2 bb13 0.0 1.4890 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 aat 0.0 116.0640 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3prime,c3prime,c3a,c3a,c3prime class2 bb13 0.0 1.4890 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4890 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 116.0640 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 aat 0.0 116.0640 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3prime,c3a,c3a,c3a,c3prime,c3a,c3a,c3a class2 bb13 0.0 1.4890 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 bb13 0.0 1.4170 1.8634 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aat 0.0 118.9000 120.0010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 bb13 0.0 1.4170 1.7890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aat 0.0 118.9000 123.4200 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 bb13 0.0 1.4170 1.3768 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aat 0.0 118.9000 118.8000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 bb13 0.0 1.4170 1.4300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aat 0.0 118.9000 120.7640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 bb13 0.0 1.4170 1.3950 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 aat 0.0 118.9000 120.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 bb13 0.0 1.4170 1.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aat 0.0 118.9000 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 bb13 0.0 1.4170 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aat 0.0 118.9000 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 bb13 0.0 1.4170 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aat 0.0 118.9000 116.0640 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 bb13 0.0 1.4170 1.4890 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 0.0000 0.0 4.5000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 mbt 0.0 0.0 0.0 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 118.9000 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aat 0.0 118.9000 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:X,c3a,c3a,X,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 bb13 0.0 1.4170 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 -0.1432 0.0 0.0617 0.0 -0.1530 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 mbt -14.2610 -0.5322 -0.4864 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 ebt 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 at -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 aat -12.5640 110.7700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c4,c4,h1,h1,c4,c4,h1,h1,c4,c4,h1 class2 bb13 0.0 1.1010 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0000 0.0 0.0316 0.0 -0.1681 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 mbt -14.8790 -3.6581 -0.3138 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 ebt 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 at -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 aat -16.1640 112.6700 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,h1,c4,c4,c4,h1,c4,c4,c4,h1 class2 bb13 0.0 1.5300 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0000 0.0 0.0514 0.0 -0.1430 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 mbt -17.7870 -7.1877 0.0000 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 ebt -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 at 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 aat -22.0450 112.6700 112.6700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4,c4 class2 bb13 0.0 1.5300 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 mbt 0.0000 0.0000 0.0000 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aat 0.0 108.4000 110.7700 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c4,c4,h1,c3a,c4,c4,h1,c3a,c4,c4,h1 class2 bb13 0.0 1.5010 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 mbt 0.0000 0.0000 0.0000 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 ebt 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 at 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 aat 0.0 120.0500 108.4000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c4,c3a,c3a,c4,c4,c3a,c3a,c4,c4 class2 bb13 0.0 1.4170 1.5300 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 mbt 0.0 0.0 0.0 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.4170 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0500 111.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 aat 0.0 120.0500 111.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a class2 bb13 0.0 1.4170 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 -0.6900 0.0 0.5097 0.0 0.0095 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 mbt 1.1580 3.2697 3.5132 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 ebt 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323 1.4170 0.9494 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 at -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980 123.4200 108.1900 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 aat -4.6072 123.4200 108.1900 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2,h1 class2 bb13 1.1590 1.4170 0.9494 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2h,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2e,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 0.0000 0.0 1.7234 0.0 0.0000 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 mbt 0.0000 5.5432 0.0000 1.4170 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 ebt 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000 1.0982 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 at 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000 117.9400 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 aat 4.2296 117.9400 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:h1,c3a,c3a,o2,h1,c3a,c3a,o2,h1,c3a,c3a,o2 class2 bb13 -2.0517 1.0982 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2h,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2e,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 0.0000 0.0 4.8498 0.0 0.0000 0.0 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 mbt 0.0000 4.8255 0.0000 1.4170 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 ebt 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 at 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aat -21.0247 118.9000 123.4200 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 bb13 -2.2436 1.4170 1.3768 # (ver=1.0, ref=3) + dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 -0.2802 0.0 -0.0678 0.0 -0.0122 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 mbt -5.5679 1.4083 0.3010 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 ebt -0.5835 1.1220 0.3978 1.3997 0.7756 0.0000 1.4170 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 at 0.2251 0.6548 0.1237 4.6266 0.1632 0.0461 120.0500 111.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 aat -5.8888 120.0500 111.0000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c4,h1,c3a,c3a,c4,h1,c3a,c3a,c4,h1 class2 bb13 -3.4826 1.4170 1.1010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 0.0000 0.0 2.3500 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 mbt 0.0000 4.8228 0.0000 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 ebt 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 at 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 aat 0.3598 117.9400 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:h1,c3a,c3a,h1,h1,c3a,c3a,h1,h1,c3a,c3a,h1 class2 bb13 -1.7077 1.0982 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 0.0000 0.0 1.5590 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 mbt 0.0000 3.9421 0.0000 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 ebt 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 at 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 aat 4.4444 120.0500 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c4,c3a,c3a,h1,c4,c3a,c3a,h1,c4,c3a,c3a,h1 class2 bb13 0.8743 1.5010 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 0.0000 0.0 3.9661 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 mbt 0.0000 -1.1521 0.0000 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 ebt 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 at 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 118.9000 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aat -4.8141 118.9000 117.9400 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 bb13 -6.2741 1.4170 1.0982 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 0.0000 0.0 4.4072 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 mbt 0.0000 9.1792 0.0000 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 ebt 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 at 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aat -14.4097 118.9000 120.0500 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 bb13 2.5085 1.4170 1.5010 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 8.3667 0.0 1.2000 0.0 0.0000 0.0 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 mbt 27.5989 -2.3120 0.0000 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 ebt -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 at 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aat 0.0000 118.9000 118.9000 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 bb13 53.0000 1.4170 1.4170 # (ver=1.0, ref=1) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 -0.4066 0.0 1.2513 0.0 -0.7507 0.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c3prime,n3m,c3prime,o1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=7) + dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.3500 0.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:c4,c4,n3o,o1=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=6) + dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,n3,p4=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 0.0000 0.0 1.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,c3a,n2=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:X,o2,p4=,X,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,o2,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,n2=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 5.7080 0.0 2.1180 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2,p4=,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,o2,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,n2=,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 0.0000 0.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,n3,p4=,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=4) + dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,o2z,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:h1,o2z,si4,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 0.0000 0.0 0.0000 0.0 -0.0500 0.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 mbt 0.0 0.0 0.0 1.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 ebt 0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 at 0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 aat 0.0 120.0 120.0 # (ver=1.0, ref=2) + dihedral_coeff @dihedral:c4,si4,o2z,h1,X,X,X,X,X,X,X,X class2 bb13 0.0 1.0 1.0 # (ver=1.0, ref=2) + } # end of dihedral_coeff commands + + + # --------------- Improper Interactions: --------------------- + + + # -- Rules for generating (4-body) "improper" interactions: -- + # ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3] + + write_once("Data Impropers By Type (cenJsortIKL)") { + @improper:c4,c4,c4,c4,c4,c4,c4,c4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 + @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 + @improper:c4,c4,h1,o2,c4,c4,h1,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ao2,d*,io2 + @improper:h1,c4,h1,n2=,h1,c4,h1,n2= @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an2=,d*,in2= + @improper:h1,c4,h1,si4,h1,c4,h1,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 + @improper:c4,si4,c4,h1,c4,si4,c4,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 + @improper:h1,c4,h1,h1,h1,c4,h1,h1 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 + @improper:c4,c4,c4,h1,c4,c4,c4,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 + @improper:c4,si4,c4,si4,c4,si4,c4,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 + @improper:c4,c4,h1,h1,c4,c4,h1,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 + @improper:h1,si4,h1,h1,h1,si4,h1,h1 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 + @improper:h1,si4,si4,si4,h1,si4,si4,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 + @improper:c4,si4,si4,si4,c4,si4,si4,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,asi4,d*,isi4 + @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 + @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 + @improper:c4,si4,h1,si4,c4,si4,h1,si4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 + @improper:c4,c4,c4,o2,c4,c4,c4,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ao2,d*,io2 + @improper:h1,c4,h1,o2,h1,c4,h1,o2 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ao2,d*,io2 + @improper:c4,c4,h1,n2=,c4,c4,h1,n2= @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an2=,d*,in2= + @improper:c4,si4,h1,h1,c4,si4,h1,h1 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,ah1,d*,ih1 + @improper:h1,si4,h1,si4,h1,si4,h1,si4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,asi4,d*,isi4 + @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,an3m,d*,in3m @atom:*,p*,b*,ao1=,d*,io1= + @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an2=,d*,in2= + @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3m,d*,in3m @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ac3prime,d*,ic3prime + @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,asi4,d*,isi4 + @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ap4=,d*,ip4= + @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3prime,d*,ic3prime + @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3m,d*,in3m + @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3o,d*,in3o + @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao2n,d*,io2 + @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ao2,d*,io2 + @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= @atom:*,p*,b*,ah1,d*,ih1 @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1= + @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ah1,d*,ih1 + @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,ac3prime,d*,ic3prime @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao2,d*,io2 + @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= @atom:*,p*,b*,ac4,d*,ic4 @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1= + @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,an3o,d*,in3o @atom:*,p*,b*,ao1=,d*,io1= @atom:*,p*,b*,ao1=,d*,io1= + @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac4,d*,ic4 + @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a @atom:*,p*,b*,ac3a,d*,ic3a + @improper:c3a,c3prime,c3prime,n3m,X,X,X,X @atom:*,p*,b*,a*,d*,ic3a @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,in3m + @improper:c3a,o1=,c3prime,n3m,X,X,X,X @atom:*,p*,b*,a*,d*,ic3a @atom:*,p*,b*,a*,d*,io1= @atom:*,p*,b*,a*,d*,ic3prime @atom:*,p*,b*,a*,d*,in3m + } # end of "Data Impropers By Type" section + + + + # ------- Improper Force Field Parameters: ------- + # For an explanation of these parameters, visit: + # http://lammps.sandia.gov/doc/improper_class2.html + +# Syntax: + # improper_coeff ImproperTypeName ImproperStyle parameters... + + + write_once("In Settings") { + improper_coeff @improper:c4,c4,c4,c4,c4,c4,c4,c4 class2 0.0 0.0 # (ver=1.0, ref=1) + improper_coeff @improper:c4,c4,c4,c4,c4,c4,c4,c4 class2 aa -0.1729 -0.1729 -0.1729 112.6700 112.6700 112.6700 # (ver=1.0, ref=1) + improper_coeff @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=1) + improper_coeff @improper:c3a,c4,h1,h1,c3a,c4,h1,h1 class2 aa 2.3794 3.0118 2.3794 111.0000 111.0000 107.6600 # (ver=1.0, ref=1) + improper_coeff @improper:c4,c4,h1,o2,c4,c4,h1,o2 class2 0.0 0.0 # (ver=1.0, ref=3) + improper_coeff @improper:c4,c4,h1,o2,c4,c4,h1,o2 class2 aa 3.9177 2.5926 0.1689 110.7700 111.2700 108.7280 # (ver=1.0, ref=3) + improper_coeff @improper:h1,c4,h1,n2=,h1,c4,h1,n2= class2 0.0 0.0 # (ver=1.0, ref=4) + improper_coeff @improper:h1,c4,h1,n2=,h1,c4,h1,n2= class2 aa 1.7680 1.7680 -2.9470 107.6600 107.4990 107.4990 # (ver=1.0, ref=4) + improper_coeff @improper:h1,c4,h1,si4,h1,c4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10) + improper_coeff @improper:h1,c4,h1,si4,h1,c4,h1,si4 class2 aa 0.0000 0.0000 2.2050 107.6600 112.0355 112.0355 # (ver=1.0, ref=10) + improper_coeff @improper:c4,si4,c4,h1,c4,si4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=10) + improper_coeff @improper:c4,si4,c4,h1,c4,si4,c4,h1 class2 aa 3.3827 3.3827 2.7963 113.1855 112.0977 112.0977 # (ver=1.0, ref=10) + improper_coeff @improper:h1,c4,h1,h1,h1,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=1) + improper_coeff @improper:h1,c4,h1,h1,h1,c4,h1,h1 class2 aa -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600 # (ver=1.0, ref=1) + improper_coeff @improper:c4,c4,c4,h1,c4,c4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=1) + improper_coeff @improper:c4,c4,c4,h1,c4,c4,c4,h1 class2 aa -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700 # (ver=1.0, ref=1) + improper_coeff @improper:c4,si4,c4,si4,c4,si4,c4,si4 class2 0.0 0.0 # (ver=1.0, ref=10) + improper_coeff @improper:c4,si4,c4,si4,c4,si4,c4,si4 class2 aa 1.3465 1.3465 2.0805 113.1855 113.0000 113.0000 # (ver=1.0, ref=10) + improper_coeff @improper:c4,c4,h1,h1,c4,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=7) + improper_coeff @improper:c4,c4,h1,h1,c4,c4,h1,h1 class2 aa 0.2738 -0.4825 0.2738 110.7700 110.7700 107.6600 # (ver=1.0, ref=7) + improper_coeff @improper:h1,si4,h1,h1,h1,si4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=10) + improper_coeff @improper:h1,si4,h1,h1,h1,si4,h1,h1 class2 aa 2.0665 2.0665 2.0665 108.6051 108.6051 108.6051 # (ver=1.0, ref=10) + improper_coeff @improper:h1,si4,si4,si4,h1,si4,si4,si4 class2 0.0 0.0 # (ver=1.0, ref=10) + improper_coeff @improper:h1,si4,si4,si4,h1,si4,si4,si4 class2 aa 4.1996 3.4924 4.1996 112.0893 112.0893 114.2676 # (ver=1.0, ref=10) + improper_coeff @improper:c4,si4,si4,si4,c4,si4,si4,si4 class2 0.0 0.0 # (ver=1.0, ref=10) + improper_coeff @improper:c4,si4,si4,si4,c4,si4,si4,si4 class2 aa 4.5272 -5.6849 4.5272 113.0000 113.0000 114.2676 # (ver=1.0, ref=10) + improper_coeff @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 class2 0.0 0.0 # (ver=1.0, ref=1) + improper_coeff @improper:c3a,c4,c4,h1,c3a,c4,c4,h1 class2 aa -1.8202 2.0403 1.0827 108.4000 111.0000 110.7700 # (ver=1.0, ref=1) + improper_coeff @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=7) + improper_coeff @improper:c3prime,c4,h1,h1,c3prime,c4,h1,h1 class2 aa -1.7653 0.0 -1.7653 107.8594 107.8594 107.6600 # (ver=1.0, ref=7) + improper_coeff @improper:c4,si4,h1,si4,c4,si4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10) + improper_coeff @improper:c4,si4,h1,si4,c4,si4,h1,si4 class2 aa 3.4758 0.0 -2.9623 112.0977 113.0000 112.0893 # (ver=1.0, ref=10) + improper_coeff @improper:c4,c4,c4,o2,c4,c4,c4,o2 class2 0.0 0.0 # (ver=1.0, ref=3) + improper_coeff @improper:c4,c4,c4,o2,c4,c4,c4,o2 class2 aa -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700 # (ver=1.0, ref=3) + improper_coeff @improper:h1,c4,h1,o2,h1,c4,h1,o2 class2 0.0 0.0 # (ver=1.0, ref=3) + improper_coeff @improper:h1,c4,h1,o2,h1,c4,h1,o2 class2 aa 2.4259 2.4259 2.1283 107.6600 108.7280 108.7280 # (ver=1.0, ref=3) + improper_coeff @improper:c4,c4,h1,n2=,c4,c4,h1,n2= class2 0.0 0.0 # (ver=1.0, ref=4) + improper_coeff @improper:c4,c4,h1,n2=,c4,c4,h1,n2= class2 aa 2.7530 1.0910 -1.3060 110.7700 117.3170 107.4990 # (ver=1.0, ref=4) + improper_coeff @improper:c4,si4,h1,h1,c4,si4,h1,h1 class2 0.0 0.0 # (ver=1.0, ref=10) + improper_coeff @improper:c4,si4,h1,h1,c4,si4,h1,h1 class2 aa 4.4559 4.6809 4.4559 112.0977 112.0977 108.6051 # (ver=1.0, ref=10) + improper_coeff @improper:h1,si4,h1,si4,h1,si4,h1,si4 class2 0.0 0.0 # (ver=1.0, ref=10) + improper_coeff @improper:h1,si4,h1,si4,h1,si4,h1,si4 class2 aa 0.0 0.0 1.6082 108.6051 112.0893 112.0893 # (ver=1.0, ref=10) + improper_coeff @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= class2 30.0000 -0.0 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,c3prime,n3m,o1=,c3a,c3prime,n3m,o1= class2 aa 0.0 0.0 0.0 108.4400 125.5320 121.5420 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 8.0000 -0.0 # (ver=1.0, ref=4) + improper_coeff @improper:c3a,c3a,c3a,n2=,c3a,c3a,c3a,n2= class2 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000 # (ver=1.0, ref=4) + improper_coeff @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime class2 0.0000 -0.0 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,n3m,c3prime,c3prime,c3a,n3m,c3prime,c3prime class2 aa 0.0 0.0 0.0 120.0700 120.0700 121.9556 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 5.3654 0.0 # (ver=1.0, ref=10) + improper_coeff @improper:c3a,c3a,c3a,si4,c3a,c3a,c3a,si4 class2 aa 0.0 0.0 0.0 118.9000 120.0000 120.0000 # (ver=1.0, ref=10) + improper_coeff @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 6.7090 -0.0 # (ver=1.0, ref=4) + improper_coeff @improper:c3a,c3a,c3a,p4=,c3a,c3a,c3a,p4= class2 aa 0.0 0.0 0.0 118.9000 120.0010 120.0010 # (ver=1.0, ref=4) + improper_coeff @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 17.0526 -0.0 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,c3a,c3a,c3prime,c3a,c3a,c3a,c3prime class2 aa 0.0 0.0 0.0 118.9000 116.0640 116.0640 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 17.0526 0.0 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,c3a,c3a,n3m,c3a,c3a,c3a,n3m class2 aa 0.0 0.0 0.0 118.9000 120.7640 120.7640 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 0.9194 -0.0 # (ver=1.0, ref=6) + improper_coeff @improper:c3a,c3a,c3a,n3o,c3a,c3a,c3a,n3o class2 aa 0.0 0.0 0.0 118.9000 118.8000 118.8000 # (ver=1.0, ref=6) + improper_coeff @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n class2 45.0000 -0.0 # (ver=1.0, ref=6) + improper_coeff @improper:o1=,n3o,o1=,o2,o1=,n3o,o1=,o2n class2 aa 0.0 0.0 0.0 128.0000 112.8000 112.8000 # (ver=1.0, ref=6) + improper_coeff @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 13.0421 -0.0 # (ver=1.0, ref=3) + improper_coeff @improper:c3a,c3a,c3a,o2,c3a,c3a,c3a,o2 class2 aa 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200 # (ver=1.0, ref=3) + improper_coeff @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= class2 38.5581 -0.0 # (ver=1.0, ref=6) + improper_coeff @improper:h1,n3o,o1=,o1=,h1,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 115.7000 115.7000 128.0000 # (ver=1.0, ref=6) + improper_coeff @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 4.8912 -0.0 # (ver=1.0, ref=1) + improper_coeff @improper:c3a,c3a,c3a,h1,c3a,c3a,c3a,h1 class2 aa 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400 # (ver=1.0, ref=1) + improper_coeff @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 class2 46.9264 0.0 # (ver=1.0, ref=7) + improper_coeff @improper:c4,c3prime,o1=,o2,c4,c3prime,o1=,o2 class2 aa 0.0 0.0 0.0 119.3000 100.3182 118.9855 # (ver=1.0, ref=7) + improper_coeff @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= class2 44.3062 -0.0 # (ver=1.0, ref=6) + improper_coeff @improper:c4,n3o,o1=,o1=,c4,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 117.5000 117.5000 128.0000 # (ver=1.0, ref=6) + improper_coeff @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= class2 36.2612 -0.0 # (ver=1.0, ref=6) + improper_coeff @improper:c3a,n3o,o1=,o1=,c3a,n3o,o1=,o1= class2 aa 0.0 0.0 0.0 117.7000 117.7000 128.0000 # (ver=1.0, ref=6) + improper_coeff @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 7.8153 -0.0 # (ver=1.0, ref=1) + improper_coeff @improper:c3a,c3a,c3a,c4,c3a,c3a,c3a,c4 class2 aa 0.0 0.0 0.0 118.9000 120.0500 120.0500 # (ver=1.0, ref=1) + improper_coeff @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 7.1794 -0.0 # (ver=1.0, ref=1) + improper_coeff @improper:c3a,c3a,c3a,c3a,c3a,c3a,c3a,c3a class2 aa 0.0000 0.0000 0.0000 118.9000 118.9000 118.9000 # (ver=1.0, ref=1) + improper_coeff @improper:c3a,c3prime,c3prime,n3m,X,X,X,X class2 0.0000 -0.0 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,c3prime,c3prime,n3m,X,X,X,X class2 aa 0.0 0.0 0.0 120.0 120.0 120.0 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,o1=,c3prime,n3m,X,X,X,X class2 30.0000 -0.0 # (ver=1.0, ref=7) + improper_coeff @improper:c3a,o1=,c3prime,n3m,X,X,X,X class2 aa 0.0 0.0 0.0 120.0 120.0 120.0 # (ver=1.0, ref=7) + } # end of improper_coeff commands + + + + + + + # -------------------- Select LAMMPS style(s) ------------------ + + + # LAMMPS supports many different kinds of bonded and non-bonded + # interactions which can be selected at run time. Eventually + # we must inform LAMMPS which of them we will need. We specify + # this in the "In Init" section: + + write_once("In Init") { + units real + atom_style full + bond_style hybrid class2 + # http://lammps.sandia.gov/doc/bond_class2.html + + angle_style hybrid class2 + # http://lammps.sandia.gov/doc/angle_class2.html + + dihedral_style hybrid class2 + # http://lammps.sandia.gov/doc/dihedral_class2.html + + improper_style hybrid class2 + # http://lammps.sandia.gov/doc/improper_class2.html + + pair_style hybrid lj/class2/coul/long 10.0 + # http://lammps.sandia.gov/doc/pair_class2.html + + pair_modify mix sixthpower tail yes + special_bonds lj/coul 0.0 0.0 1.0 dihedral yes + kspace_style pppm 0.0001 + } #end of init parameters + +} # COMPASS + +# +# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED: +# special_bonds lj/coul 0.0 0.0 1.0 dihedral yes +# (See http://lammps.sandia.gov/doc/special_bonds.html for details) + + + + +# ---- templates from the original .frc file used for atom type selection: --- +# +# type: ? +# template: (>*) +# end_type +# +# type: ar +# template: (>Ar) +# end_type +# +# type:c1o +# template: [>C[~O]] +# end_type +# +# type:c2= +# template: [>C[~*][~*]] +# end_type +# +# type:c3' +# template: (>C (~O) (~*) (~*)) +# atom_test:1 +# hybridization:sp2 +# end_test +# atom_test:3 +# allowed_elements: C, H +# end_test +# atom_test:4 +# allowed_elements: O, N +# end_test +# end_type +# +# type:c3a +# template:(>C(~*)(~*)(~*)) +# atom_test:1 +# hybridization: SP2 +# aromaticity:AROMATIC +# end_test +# end_type +# +# type:c3a +# template: [>C(-*)(:*)(:*)] +# atom_test:1 +# hybridization:SP2 +# aromaticity:NON_AROMATIC +# end_test +# end_type +# +# type:c4 +# template: (>C(-*)(-*)(-*)(-*)) +# atom_test:1 +# hybridization:SP3 +# end_test +# end_type +# +# type:c41o +# template: [>C(-O(-*))(-H)(-H)(-H)] +# atom_test:1 +# hybridization:SP3 +# end_test +# atom_test:3 +# allowed_elements:C,H +# end_type +# +# type: c43 +# template: (>C(-H)(-*)(-*)(-*)) +# atom_test:1 +# hybridization:SP3 +# atom_test:3 +# disallowed_elements:H +# atom_test:4 +# disallowed_elements:H +# atom_test:5 +# disallowed_elements:H +# end_test +# end_type +# +# type:c43o +# template: [>C(-O(-H))(-H)(-C)(-C)] +# atom_test:1 +# hybridization:SP3 +# end_test +# end_type +# +# type: c44 +# template: (>C(-*)(-*)(-*)(-*)) +# atom_test:1 +# hybridization:SP3 +# atom_test:2 +# disallowed_elements:H +# atom_test:3 +# disallowed_elements:H +# atom_test:4 +# disallowed_elements:H +# atom_test:5 +# disallowed_elements:H +# end_test +# end_type +# +# type: c4o +# template: (>C(-O)(-*)(-*)(-*)) +# atom_test:1 +# hybridization:SP3 +# end_test +# end_type +# +# type: c4z +# template: (>C(-N(~N(~N)))(-*)(-*)(-*)) +# atom_test:1 +# hybridization:SP3 +# end_test +# end_type +# +# type:h1 +# template: (>H (-*) ) +# atom_test:2 +# allowed_elements:C,Si +# end_test +# end_type +# +# type:h1h +# template: [>H[-H]] +# end_type +# +# type:h1o +# template: (>H(-*)) +# atom_test:2 +# allowed_elements:O,N,F +# end_test +# end_type +# +# type: he +# template: (>He) +# end_type +# +# type: kr +# template: (>Kr) +# end_type +# +# type:n1n +# template: [>N[~N]] +# end_type +# +# type:n1o +# template: [>N[~O]] +# end_type +# +# type:n1z +# template: [>N[~N[~N(~*)]]] +# end_type +# +# type:n2= +# template: [>N(~*)(~*)] +# end_type +# +# type:n2o +# template: [>N[~O][~O]] +# end_type +# +# type:n2t +# template: [>N[~N][~N(~*)]] +# end_type +# +# type:n2z +# template: (>N[~N[~N]](~*)) +# end_type +# +# type: n3m +# template: (>N(-C[=O])(-C)(-C)) +# atom_test:1 +# hybridization:SP3 +# end_test +# end_type +# +# type: n3o +# template: (>N[~O][~O](~O(~C))) +# end_type +# +# type: ne +# template: (>Ne) +# end_type +# +# type:o1= +# template: (>O(~*)) +# atom_test:2 +# allowed_elements:N,S,C +# end_test +# end_type +# +# type:o1=* +# template: [>O[~C[~O]]] +# end_type +# +# type:o12 +# template: [>O[~N[~O](~*)]] +# end_type +# +# type:o1c +# template: [>O[~C]] +# end_type +# +# type:o1n +# template: [>O[~N]] +# end_type +# +# type:o1o +# template: [>O[~O]] +# end_type +# +# type:o2 +# template: [>O(~*)(~*)] +# end_type +# +# type:o2e +# template: [>O(-C)(-C)] +# atom_test: 1 +# aromaticity:NON_AROMATIC +# end_test +# end_type +# +# type:o2h +# template: (>O[-H](~*)) +# end_type +# +# type:o2n +# template: (>O[~N[~O][~O]](~C)) +# end_type +# +# type:o2s +# template: (>O[~C[~O](~*)](~C)) +# end_type +# +# type: o2z +# template: (>O(-Si)(-*) ) +# atom_test: 3 +# allowed_elements: Si, H +# end_test +# end_type +# +# type: p4= +# template: (>P(~*)(~*)(~*)(~*)) +# end_type +# +# type:s1= +# template: [>S[~C[~S]]] +# end_type +# +# type:s2= +# template: [>S[~O][~O]] +# end_type +# +# type: si4 +# template: (>Si(-*)(-*)(-*)(-*)) +# end_type +# +# type: si4c +# template: (>Si(-O)(-*)(-*)(-*)) +# atom_test: 3 +# allowed_elements: O, C +# end_test +# atom_test: 4 +# allowed_elements: O, C +# end_test +# atom_test: 5 +# allowed_elements: O, C +# end_test +# end_type +# +# type: xe +# template: (>Xe) +# end_type +# +# precedence: +# (? +# (ar) +# (c1o) +# (c2=) +# (c3a) (c3') +# (c4 (c43 (c43o)) (c44) (c4o(c41o)) (c4z) ) +# (h1) (h1h) (h1o) +# (he) +# (kr) +# (n1n) (n1o) (n1z) +# (n2= (n2o) (n2t) (n2z) ) +# (n3m) (n3o) +# (ne) +# (o1= (o1=*) (o12) (o1c) (o1n) ) (o1o) +# (o2 (o2e(o2s)) (o2h) (o2n) (o2z) ) +# (p4=) +# (s1=) +# (s2=) +# (si4 (si4c) ) +# (xe) +# ) +# end_precedence +# +# +# + + + + +# ---- references from the original .frc file: ---- + +# reference 1 +# @Author tester +# @Date 01-Jun-09 +# Barebones compass for aromatic & aliphatic hydrocarbons from H. Sun JCP B102, 7361-2 (1998) +# This file created by Materials Design, Inc. (www.materialsdesign.com) Please realize that +# we neither support this version, nor make any warranty as to the correctness of the parameters. +# We have checked the numbers against the literature, but of course there may still be errors, +# including errors of interpretation. Also, the current version of COMPASS may well be different +# that that originally published. +# If you have comments or suggestions, feel free to email Paul Saxe at psaxe (at) materialsdesign.com + +# reference 2 +# @Author tester +# @Date 27-Jun-09 +# Parameters for siloxanes from Sun/Rigby Spectrochim. Acta A53, 1301-23 (1997) (o2 later renamed to o2z) + +# reference 3 +# @Author tester +# @Date 27-Jun-09 +# Parameters for ethers and alcohols from Rigby/Sun/Eichinger Polym. Int. 44, 311-330 (1997) + +# reference 4 +# @Author tester +# @Date 30-Jun-09 +# Parameters for phosphazenes from Comput. Theor. Polym. Sci. 8, 229-246 (1998) + +# reference 5 +# @Author tester +# @Date 28-Jun-09 +# Parameters for He,Ne,Ar,Kr,Xe,H2,O2,N2,NO,CO,CO2,NO2,CS2,SO2 from JPC B104, 4951-7 (2000) + +# reference 6 +# @Author tester +# @Date 29-Jun-09 +# Parameters for nitrate esters from JPC B104, 2477-89 (2000) + +# reference 7 +# @Author tester +# @Date 30-Jun-09 +# Parameters for Ultem (imides) from Polymer 43, 599-607 (2002) + +# reference 8 +# @Author tester +# @Date 30-Jun-09 +# Parameters for 2y and 3y alcohols from Fluid Phase Equilibria 217, 77-87 (2004) + +# reference 9 +# @Author tester +# @Date 30-Jun-09 +# Parameters for aliphatic azides from J. Comput. Chem. 25, 61-71 (2004) + +# reference 10 +# @Author tester +# @Date 02-Jul-09 +# Ref 2 missing -C-Si- params; assume values from Macromols 28, 701-712 (1995) (see pcff) + + + + + +# ---- additional warnings: ---- +# WARNING: Undefined bond length (r0) in angle: h1 o2z si4 +# WARNING: Undefined bond length (r0) in angle: c4 n3 p4= +# WARNING: Undefined bond length (r0) in angle: h1 n3 p4= +# WARNING: Undefined bond length (r0) in angle: c4 o2 p4= +# WARNING: Undefined bond length (r0) in angle: h1 o2 p4= +# WARNING: Undefined bond length (r0) in angle: c3a p4= n3 +# WARNING: Undefined bond length (r0) in angle: h1 p4= n3 +# WARNING: Undefined bond length (r0) in angle: n2= p4= n3 +# WARNING: Undefined bond length (r0) in angle: n3 p4= n3 +# WARNING: Undefined bond length (r0) in angle: n3 p4= o2 +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 si4 o2z h1 +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 h1 +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2z si4 o2z +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= h1 +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= n2= +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 n3 p4= o2 +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= h1 +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= n2= +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: h1 o2 p4= o2 +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X o2 p4= X +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X c3a n2= X +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: X n3 p4= X +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c4 c4 n3o o1= +# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: c3prime n3m c3prime o1 +# WARNING: Undefined rest angle (theta0) in improper: c3a o1= c3prime n3m +# WARNING: Undefined rest angle (theta0) in improper: c3a c3prime c3prime n3m diff --git a/tools/moltemplate/moltemplate/force_fields/amber/README.txt b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/amber/README.txt rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/README.txt diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm2lt.sh b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh similarity index 98% rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm2lt.sh rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh index 07442dbee7..98a77f3b05 100755 --- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm2lt.sh +++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm2lt.sh @@ -61,6 +61,8 @@ echo "$MOLTEMPLATE_USAGE_MSG" echo "####################################################################" echo "# Moltemplate can not assign atom charge. You must assign atomic" echo "# charges yourself. (Moltemplate is only a simple text manipulation tool.)" +echo "# You can do this afterwards using commands like \"set atom 70 charge -0.212\"" +echo "# For details, see http://lammps.sandia.gov/doc/set.html)" echo "####################################################################" echo "" echo "" diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_angle_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_angle_to_lt.py similarity index 91% rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_angle_to_lt.py rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_angle_to_lt.py index dd465841b5..447857675e 100755 --- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_angle_to_lt.py +++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_angle_to_lt.py @@ -22,7 +22,11 @@ for i in range(0, len(lines_gaff)): keq = tokens[0] req = tokens[1] comments=' '.join(tokens[2:]) - sys.stdout.write(' angle_coeff '+angletype+' '+angle_style_name+' '+keq+' '+req+' # '+comments+'\n') + sys.stdout.write(' angle_coeff '+angletype+' '+angle_style_name+' '+keq+' '+req) + if len(comments.strip()) > 0: + sys.stdout.write(' # '+comments) + sys.stdout.write('\n') + sys.stdout.write(' } # (end of angle_coeffs)\n') sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_bond_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py similarity index 90% rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_bond_to_lt.py rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py index bacc49b7d5..abfde23dab 100755 --- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_bond_to_lt.py +++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_bond_to_lt.py @@ -21,7 +21,11 @@ for i in range(0, len(lines_gaff)): keq = tokens[0] req = tokens[1] comments=' '.join(tokens[2:]) - sys.stdout.write(' bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req+' # '+comments+'\n') + sys.stdout.write(' bond_coeff '+bondtype+' '+bond_style_name+' '+keq+' '+req) + if len(comments.strip()) > 0: + sys.stdout.write(' # '+comments) + sys.stdout.write('\n') + sys.stdout.write(' } # (end of bond_coeffs)\n') sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_dihedral_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py similarity index 97% rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_dihedral_to_lt.py rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py index 8729e3fe16..f4f8e3a645 100755 --- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_dihedral_to_lt.py +++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_dihedral_to_lt.py @@ -29,7 +29,9 @@ for i in range(0, len(lines_gaff)): # ...I THINK (?). (Very confusing. See documentation below...) dn = float(tokens[2]) n = int(float(tokens[3])) - comments=' # '+(' '.join(tokens[4:])) + comments=' '.join(tokens[4:]) + if len(comments.strip()) > 0: + comments = ' # ' + comments in_dihedral_coeffs.append([dihedraltype, Kn, n, dn, comments]) #print(Kn, n, dn) diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_improper_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py similarity index 94% rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_improper_to_lt.py rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py index 8cc7828f89..ebf48d4f18 100755 --- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_improper_to_lt.py +++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_improper_to_lt.py @@ -31,11 +31,13 @@ for i in range(0, len(lines_gaff)): dn = float(tokens[1]) n = int(float(tokens[2])) comments=' '.join(tokens[3:]) + if len(comments.strip()) > 0: + comments = ' # ' + comments if (dn < 0.001): - sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+' # '+comments+'\n') + sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' 1 '+str(n)+comments+'\n') elif (179.999 < abs(dn) < 180.001): - sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+' # '+comments+'\n') + sys.stdout.write(' improper_coeff '+impropertype+' '+improper_style_name+' '+str(Kn)+' -1 '+str(n)+comments+'\n') else: sys.stderr.write('Error: Illegal bondImproper parameters:\n' ' As of 2013-8-03, LAMMPS doens hot have an improper style\n' diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_mass_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_mass_to_lt.py rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_mass_to_lt.py diff --git a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_pair_to_lt.py b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py similarity index 93% rename from tools/moltemplate/moltemplate/force_fields/amber/amberparm_pair_to_lt.py rename to tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py index 61e7672589..f24a92b78f 100755 --- a/tools/moltemplate/moltemplate/force_fields/amber/amberparm_pair_to_lt.py +++ b/tools/moltemplate/moltemplate/force_fields/convert_AMBER_files_to_LT_files/amberparm_pair_to_lt.py @@ -51,7 +51,11 @@ for i in range(0, len(lines_gaff)): sig=str(float(tokens[1])*2.0*pow(2.0, (-1.0/6.0))) eps=tokens[2] comments=' '.join(tokens[3:]) - sys.stdout.write(' pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig+' # '+comments+'\n') + sys.stdout.write(' pair_coeff @atom:'+atype+' @atom:'+atype+' '+pair_style+' '+eps+' '+sig) + if len(comments.strip()) > 0: + sys.stdout.write(' # '+comments) + sys.stdout.write('\n') + sys.stdout.write(' } # (end of pair_coeffs)\n') sys.stdout.write('\n') diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt new file mode 100644 index 0000000000..f110af62ca --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/README.txt @@ -0,0 +1,18 @@ +This directory contains a tool "emcprm2lt.py" which +converts ".PRM" files containing lists of force-field parameters +in EMC format into MOLTEMPLATE files in ".LT" format. +(Several force fields including MARTINI and SDK have been + converted into moltemplate format using this tool.) + +---- Credit: ---- + +The "emcprm2lt.py" converter was writtin by David Stelter. +The .PRM files we use were written by Pieter J. in 't Veld. + +---- Citation request: ---- + +Since we borrowed force field parameters from files distributed with EMC, +if you use files generated by "emcprm2lt.py", please also cite the EMC paper: +P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 + + diff --git a/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/emcprm2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py similarity index 99% rename from tools/moltemplate/moltemplate/force_fields/sdk/emcprm2lt.py rename to tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py index c924ce64e0..7e97770899 100755 --- a/tools/moltemplate/moltemplate/force_fields/sdk/emcprm2lt.py +++ b/tools/moltemplate/moltemplate/force_fields/convert_EMC_files_to_LT_files/emcprm2lt.py @@ -508,7 +508,7 @@ for i in range(len(nonbond)): atom1name = None atom2name = None stylename = pstyle - if pstyle == 'lj/sdk' or 'lj/sdk/coul/long': + if pstyle == 'lj/sdk' or pstyle == 'lj/sdk/coul/long': stylename = 'lj%s_%s' % (nonbond[i][4], nonbond[i][5]) # Cross Terms + Diagonal, normal for j in range(len(equiv)): diff --git a/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py new file mode 100755 index 0000000000..7c4c6abc73 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/convert_MSI_files_to_LT_files/msifrc2lt.py @@ -0,0 +1,4536 @@ +#! /usr/bin/env python +# Author: Andrew Jewett (jewett.aij at g mail) +# License: 3-clause BSD License (See LICENSE.TXT) +# Copyright (c) 2017, California Institute of Technology +# All rights reserved. + +""" +This standalone python script can be used to convert force-field data +in FRC files (a.k.a. "MSI", "Accelrys", "BIOSYM", "DISCOVERY" files) +...into MOLTEMPLATE/LAMMPS compatible format (.LT files). + +Once converted into moltemplate (.LT) format, users can use these files with +MOLTEMPLATE to prepare LAMMPS simulations of molecules using these force fields +(without needing any additional software such as msi2lmp). + +There are several examples of MSI files in the "tools/msi2lmp/frc_files/" +directory which is distributed with LAMMPS. + +Limitations: + +Currently (2017-10) this script ignores the "template" information in .FRC files. +When defining a new type of molecule, the user must carefully choose the +complete atom type for each type of atom in the molecule. In other words, +MOLTEMPLATE will not attempt to determine (from local context) whether +a carbon atom somewhere in your molecule happens to be an SP3 carbon +(ie. "c4" in the COMPASS force-field), or an aromatic carbon ("c3a"), +or something else (for example). This information is typically contained +in the "templates" section of these files, and this script currently ignores +that information. Instead, the user must determine which type of carbon atom +it is manually, for all of the carbon atoms in that kind of molecule. +(This only needs to be done once per molecule definition. + Once a type of molecule is defined, it can be copied indefinitely.) + +""" + + +__author__ = 'Andrew Jewett' +__version__ = '0.2.1' +__date__ = '2017-10-15' + + +import sys +import os + +from collections import defaultdict, OrderedDict +from operator import itemgetter + + +g_program_name = __file__.split('/')[-1] + + +doc_msg = \ + "Typical Usage:\n\n" + \ + " " + g_program_name + " -name COMPASS < compass_published.frc > compass.lt\n\n" + \ + " where \"compass_published.frc\" is a force-field file in MSI format.\n" + \ + " \"comass.lt\" is the corresponding file converted to moltemplate format\n" + \ + " and \"COMPASS\" is the name that future moltemplate users will use to refer\n" + \ + " to this force-field (optional).\n" + \ + "Optional Arguments\n" + \ + " -name FORCEFIELDNAME # Give the force-field a name\n" + \ + " -file FILE_NAME # Read force field parameters from a file\n" + \ + " -url URL # Read force field parameters from a file on the web\n" + \ + " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \ + " Sometimes an FRC file contains multiple versions. In that case,\n"+\ + " you can select between them using these optional arguments:\n"+\ + " -pair-style \"PAIRSTYLE ARGS\" # LAMMPS pair style and cutoff arg(s)\n" + \ + " -bond-style BONDSTYLE # desired LAMMPS bond style (default: \"class2\")\n" + \ + " -angle-style ANGLESTYLE # desired LAMMPS angle style\n" + \ + " -dihedral-style DIHEDRALSTYLE # desired LAMMPS dihedral style\n" + \ + " -improper-style IMPROPERSTYLE # desired LAMMPS improper style\n" + \ + " -hbond-style \"HBONDTYLE ARGS\" # LAMMPS hydrogen-bond style and args\n" + + +# " -auto # Consider auto_equivalences in the .frc file \n"+\ + + + +class InputError(Exception): + """ A generic exception object containing a string for error reporting. + (Raising this exception implies that the caller has provided + a faulty input file or argument.) + + """ + + def __init__(self, err_msg): + self.err_msg = err_msg + + def __str__(self): + return self.err_msg + + def __repr__(self): + return str(self) + +# It seems like there are no ordered sets in python, (a set that remembers the +# order that you added elements), so I built one by wrapping OrderedDict() + +class MyOrderedSet(object): + def __init__(self, l): + self.d = OrderedDict() + for x in l: + self.d[x] = True + def __add__(self, x): + self.d[x] = True + def __delitem__(self, x): + del self.d[x] + def __contains__(self, x): + return x in self.d + def __iter__(self): + self.p = iter(self.d) + return self + def __next__(self): + return next(self.p) + # the following wrappers might be necessary for python2/3 compatibility: + def add(self, x): + self.__add__(x) + def del_item(self, x): + self.__del_item__(x) + def iter(self): + return self.__iter__() + def next(self): + return self.__next__() + # no need to bother with set unions and intersections + + +def NSplitQuotedString(string, + nmax, + quotes, + delimiters=' \t\r\f\n', + escape='\\', + comment_char='#'): + """ + Split a quoted & commented string into at most "nmax" tokens (if nmax>0), + where each token is separated by one or more delimeter characters + in the origingal string, and quoted substrings are not split, + This function returns a list of strings. Once the string is split Nmax + times, any remaining text will be appended to the last entry of the list. + Comments are stripped from the string before splitting begins. + """ + tokens = [] + token = '' + reading_token = True + escaped_state = False + quote_state = None + for c in string: + + if (c in comment_char) and (not escaped_state) and (quote_state == None): + if len(token) > 0: + tokens.append(token) + return tokens + + elif (c in delimiters) and (not escaped_state) and (quote_state == None): + if reading_token: + if (nmax == 0) or (len(tokens) < nmax-1): + if len(token) > 0: + tokens.append(token) + token = '' + reading_token = False + else: + token += c + elif c in escape: + if escaped_state: + token += c + reading_token = True + escaped_state = False + else: + escaped_state = True + # and leave c (the '\' character) out of token + elif (c in quotes) and (not escaped_state): + if (quote_state != None): + if (c == quote_state): + quote_state = None + else: + quote_state = c + token += c + reading_token = True + else: + if (c == 'n') and (escaped_state == True): + c = '\n' + elif (c == 't') and (escaped_state == True): + c = '\t' + elif (c == 'r') and (escaped_state == True): + c = '\r' + elif (c == 'f') and (escaped_state == True): + c = '\f' + token += c + reading_token = True + escaped_state = False + + if len(token) > 0: + tokens.append(token) + return tokens + + + + +def SplitQuotedString(string, + quotes='\'\"', + delimiters=' \t\r\f\n', + escape='\\', + comment_char='#'): + + return NSplitQuotedString(string, + 0, + quotes, + delimiters, + escape, + comment_char) + + + + +def RemoveOuterQuotes(text, quotes='\"\''): + if ((len(text) >= 2) and (text[0] in quotes) and (text[-1] == text[0])): + return text[1:-1] + else: + return text + + +def SortByEnds(l_orig): + """ + Convenient to have a one-line macro for swapping list order if first>last + """ + l = [x for x in l_orig] + if l[0] > l[-1]: + l.reverse() + return l + + + +#def Repl(tokens, a, b): +# return [(b if x==a else x) for x in tokens] + +def DecodeAName(s): + if s.find('auto') == 0: + s = s[4:] + if s == 'X': # special case: deal with strings like 'X' + return '*' + return s + + +def EncodeAName(s): + """ + Handle * characters in MSI atom names + """ + + if s.find('auto') == 0: + s = s[4:] + # If the atom name begins with *, then it is a wildcard + if s[:1] == '*': # special case: deal with strings like *7 + return 'X' # These have special meaning. Throw away the integer. + # (and replace the * with an X) + + # If the * character occurs later on in the atom name, then it is actually + # part of the atom's name. (MSI force fields use many strange characters in + # atom names.) Here we change the * to \* to prevent the atom name from + # being interpreted as a wild card in the rules for generating bonds, + # angles, dihedrals, and impropers. + + return s.replace('*','star').replace('\'','prime').replace('"','dblpr') + # '*' is reserved for wildcards in moltemplate + # 'star' is a string that is unused in any + # of the force fields I have seen so far. + # Similarly quote characters (' and ") confuse + # moltemplate, so we replace them with something else. + + # The following approach doesn't work (mistakenly thinks '\*' = wildcard) + #return s.replace('*','\\*') # this prevents ttree_lex.MatchesAll() + # # from interpreting the '*' as a wildcard + + +def DetermineAutoPriority(anames): + """ + Given a list of atom names (including wildcards), generate a number + indicating the priority the interaction between these atoms should have: + Scan through list of strings anames, looking for patterns of the form + *n + where n is an integer. + Make sure this pattern only appears once and return n to the caller. + (These patterns are used by MSI software when using "auto_equivalences" + to look up force field parameters for bonded interactions. + The higher the integer, the lower the priority. + For details, see "Forcefield based simulations" PDF, Cerius2, p 87) + Ordinary wildcards ('*' characters not followed by integers) have the + lowest possible priority. (Each time a '*' string appears in the + list of arguments, the priority value increases by HUGE_VAL.) + """ + + # This is terrible code. + + n = -1.0 + num_blank_wildcards = 0 + for a in anames: + # Sometimes the first atom name contains the prefix 'auto'. Remove this + if a.find('auto') == 0: + a = a[4:] + if a[:1] == '*': + #if a[:1] == 'X': + if len(a) > 1: + if n == -1.0: + n = float(a[1:]) + elif n != float(a[1:]): + # Make sure if present, the number appears only once in the list of atom names + raise InputError('Error: Inconsistent priority integers in the following interaction:\n' + ' ' + ' '.join(anames) + '\n') + else: + num_blank_wildcards += 1 + + # A "blank" wildcard (not followed by a number eg '*') has a very low priority + # Give it a high number, because this corresponds to low priority. Very confusing + # For details, see "Forcefield based simulations" PDF, Cerius2, p 87) + HUGE_VAL = 1.0e5 + return n + num_blank_wildcards*HUGE_VAL + + + + +#def DeterminePriority(is_auto, +# anames, +# version): +# """ +# Determine the priority of an interaction from +# 1) whether or not it is an "auto" interaction +# 2) what is the force-field "version" (a number) +# 3) what are the names of the atoms (for auto_equivalences only, +# some atom "names" are wildcards followed by integers. use the integer) +# """ +# +# if is_auto: +# n = DetermineAutoPriority(anames) +# return (is_auto, n) +# else: +# return (is_auto, -version) + + +def DetermineNumericPriority(is_auto, + anames, + version): + """ + Determine the priority of an interaction from + 2) what is the force-field "version" (a number) + 3) what are the names of the atoms (for auto_equivalences only, + some atom "names" are wildcards followed by integers. use the integer) + """ + + if is_auto: + n = DetermineAutoPriority(anames) + return n # low priority integers <--> high priority () + else: + return -float(version) # later version numbers <--> higher priority + # (multiplying by -1 compensates for this) + # Note: this means auto interactions always have + # lower priority because their numeric priority + # will be a positive number. Otherwise the + # numeric priority will be a negative number + # (...corresponding to a higher priority + # I don't like this complicated priority system + # but I didn't invent it. It's not my fault.) + + +def IsAutoAtom(atom_name): + return atom_name[-1:] == '_' + + +#def PossibleAutoAtom(atom_name): +# """ Auto-equivalences are alternate atom names used in "auto" +# interactions. (These are low priority interactions used as a +# last resort when the interaction parameters could not be located +# by any other means). Each atom is given an alternate name which +# is used in this kind of interaction. These names typically end +# '_' followed by an optional integer. Example "auto" atom names +# are 'c3m_' and 'c=_3'. Unfortunately some ordinary atom names +# also end in an integer preceeded by a _ character. But they +# never end in a '_' character. Here we check for both.""" +# +# i = atom_name.rfind('_') +# if (i == -1) or str.isdigit(atom_name[i:]): +# return True +# return False + + + +def IsAutoInteraction(interaction_name): + return interaction_name.find('auto') == 0 + + +#def IsAutoInteraction(interaction_name): +# anames = ExtractAtomNames(interaction_name) +# for a in anames: +# if IsAutoAtom(a): +# return True +# if not PossibleAutoAtom(a): +# return False +# return True + + + + +def EncodeInteractionName(anames, + is_auto = False): + if is_auto == False: + is_auto = False + # Is the line containing anames from an "_auto" section of + # the FRC file? (I am trying to infer this from whether or + # not any of the atom names are followed by the '_' character.) + for s in anames: + if IsAutoAtom(s): + is_auto = True + if is_auto: + priority = DetermineAutoPriority(anames) + # (If an atom name is a wildcard '*' followed by + # an integer, DetermineAutoPriority() will return + # that integer. Otherwise it will return '') + #return str(priority)+'auto'+','.join(anames) + return 'auto'+','.join(anames) + + return ','.join(anames) + + + +def ExtractANames(interaction_name): + if IsAutoInteraction(interaction_name): + return interaction_name[4:].split(',') + return interaction_name.split(',') + + + +def OOPImproperNameSort(aorig): + assert(len(aorig) == 4) + atom_names = map(EncodeAName, aorig) + if atom_names[0] < atom_names[3]: + return (atom_names, [0,1,2,3]) + else: + return ([atom_names[3], + atom_names[1], + atom_names[2], + atom_names[0]], + [3,1,2,0]) + + +def Class2ImproperNameSort(aorig): + """ + This function takes a list of 4 strings as an argument representing 4 atom + names for atoms participating in an "improper" ("wilson-out-of-plane") + interaction. This function assumes the second atom is the central ("hub") + atom in the interaction, and it sorts the remaining atoms names. + This function also replaces any occurence of \"*\" with \"X\". + The new list is returned to the caller, along with the permutation. + """ + assert(len(aorig) == 4) + atom_names = [a for a in map(EncodeAName, aorig)] + z = [x for x in zip([atom_names[0], atom_names[2], atom_names[3]], + [0,2,3])] + z.sort() + l = [z[0][0], atom_names[1], z[1][0], z[2][0]] + p = [z[0][1], 1, z[1][1], z[2][1]] + return (l, p) + + + +def Parity(p): + """ compute the parity of a permutation + (credit: "Weeble") + """ + permutation = list(p) + length = len(permutation) + elements_seen = [False] * length + cycles = 0 + for index, already_seen in enumerate(elements_seen): + if already_seen: + continue + cycles += 1 + current = index + while not elements_seen[current]: + elements_seen[current] = True + current = permutation[current] + return (length-cycles) % 2 == 0 + + + +def ImCrossTermID(atom_names): + """ + # From a list of 4 atom names, corresponding two a pair + # of angles between atoms# 3,2,1 and 3,2,4, + # and replaces the list of atoms with a canonical tuple + # which eliminates order ambiguity. + # If you swap the first and last atom (#1 and #4), then + # the -pair- of angles is the same. Hence if atom #1 + # has a name which is lexicographically less than atom #4, + # swap atoms 1 and 4. + """ + if atom_names[0] <= atom_names[3]: + return (atom_names[0]+','+atom_names[1]+','+ + atom_names[2]+','+atom_names[3]) + else: + return (atom_names[3]+','+atom_names[1]+','+ + atom_names[2]+','+atom_names[0]) + + + + +def AtomsMatchPattern(anames, pattern): + """ + Check whether the list of atom names "anames" matches "pattern" + (Both arguments are lists of strings, but some of the strings + in pattern may contain wildcard characters followed by + "priority" numbers. Matches with lower priority numbers are + given preference whenever multiple distinct matches are found. + (Note: This function does not check patterns in reverse order.) + """ + #sys.stderr.write('DEBUG: checking whether '+str(anames)+' matches '+str(pattern)+'\n') + assert(len(anames) == len(pattern)) + matched = True + for d in range(0, len(pattern)): + if (pattern[d] == anames[d]) or (pattern[d][0] == '*'): + if pattern[d][0] == '*': + priority = int(pattern[d][1:]) + else: + priority = 0 + else: + matched = False + if matched: + #sys.stderr.write('DEBUG: '+str(anames)+' matches '+str(pattern)+'\n') + return priority + else: + return None + + +def LookupBondLength(a1, a2, + atom2equiv_bond, + bond2r0, + atom2auto_bond, + bond2r0_auto): + """ + Try to find bond parameters between atoms whose original + atom names (without equivalences) are a1 and a2. + Then return both the equilibrium bond length for that bond, + as well as the equivalent atom names used to lookup that bond. + (These could be stored in either atom2equiv_bond or atom2auto_bond.) + If a match was not found, return None. + """ + return_val = None + anames = (atom2equiv_bond[a1], atom2equiv_bond[a2]) + bond_name = EncodeInteractionName(SortByEnds(anames)) + if bond_name in bond2r0: + return_val = (bond2r0[bond_name], + [anames[0], anames[1]], + False) + # If no bond between these atoms is defined, + # check the bonds in the _auto section(s) + # This is a lot messier. + elif ((a1 in atom2auto_bond) and (a2 in atom2auto_bond)): + anames = [atom2auto_bond[a1], atom2auto_bond[a2]] + # Because _auto interactions can contain wildcards, + # there can be multiple entries in bond2r0_auto[] + # for the same list of atom names, and we have to + # consider all of them, and pick the one with the + # most priority (ie. whose priority number is lowest). + # (Note: The MSI file format uses low priority numbers + # to indicate high priority. Somewhat confusing. + # For details, see "Forcefield based simulations" PDF, Cerius2, p 87) + HUGE_VAL = 2000000000 + best_priority = HUGE_VAL + pattern = ['',''] + for (pattern[0],pattern[1]), r0 in bond2r0_auto.items(): + priority = AtomsMatchPattern(anames, pattern) + if (priority != None) and (priority < best_priority): + best_priority = priority + return_val = (r0, anames, True) + # try again with the atom type names in reverse order + priority = AtomsMatchPattern([anames[1],anames[0]], pattern) + if ((priority != None) and + (priority < best_priority)): #(note: low priority numbers = high priority) + best_priority = priority + return_val = (r0, anames, True) + #if return_val != None: + # sys.stderr.write('DEBUG: For atoms '+str((a1,a2))+' ... bond_length, batom_names = '+str(return_val)+'\n') + return return_val + + + + + + + + +def LookupBondAngle(a1, a2, a3, + atom2equiv_angle, + angle2theta0_or, + atom2auto_angle, + angle2theta0_auto_or): + """ + Try to find angle parameters between atoms whose original atom + names (without equivalences) are a1, a2, and a3. Then return + both the equilibrium rest angle for that 3body interaction + as well as the equivalent atom names used to look it up. (These + could be stored in either atom2equiv_angle or atom2auto_angle.) + If a match was not found, return None. + """ + return_val = None + anames = (atom2equiv_angle[a1], atom2equiv_angle[a2], atom2equiv_angle[a3]) + angle_name = EncodeInteractionName(SortByEnds(anames)) + if angle_name in angle2theta0_or: + return_val = (angle2theta0_or[angle_name], + [anames[0], anames[1], anames[2]], + False) + + # If no angle between these atoms is defined, + # check the angles in the _auto section(s) + # This is a lot messier. + elif ((a1 in atom2auto_angle[0]) and + (a2 in atom2auto_angle[1]) and + (a3 in atom2auto_angle[2])): + + anames = [atom2auto_angle[0][a1], + atom2auto_angle[1][a2], + atom2auto_angle[2][a3]] + #sys.stderr.write('DEBUG: LookupBondAngle(): a1,a2,a3=('+ + # a1+','+a2+','+a3+'), anames='+str(anames)+'\n') + + # Because _auto interactions can contain wildcards, + # there can be multiple entries in angle2theta0_auto_or[] + # for the same list of atom names, and we have to + # consider all of them, and pick the one with the + # most priority (ie. whose priority number is lowest). + # (Note: The MSI file format uses low priority numbers + # to indicate high priority. Somewhat confusing.) + HUGE_VAL = 2000000000 + best_priority = HUGE_VAL # (ie. low priority) + pattern = ['','',''] + for (pattern[0],pattern[1],pattern[2]), theta0 in angle2theta0_auto_or.items(): + priority = AtomsMatchPattern(anames, pattern) + if ((priority != None) and + (priority < best_priority)): #(note: low priority numbers = high priority) + best_priority = priority + return_val = (theta0, anames, True) + # try again with the atom type names in reverse order + priority = AtomsMatchPattern([anames[2],anames[1],anames[0]], pattern) + if (priority != None) and (priority < best_priority): + best_priority = priority + return_val = (theta0, anames, True) + #if return_val != None: + # sys.stderr.write('DEBUG: For atoms '+str((a1,a2,a3))+' ... rest_angle, anames = '+str(return_val)+'\n') + return return_val + + + + + + + + +def Equivalences2ffids(lines_equivalences, + atom_types, + atom2equiv_pair, + atom2equiv_bond, + atom2equiv_angle, + atom2equiv_dihedral, + atom2equiv_improper): + """ + This function reads a list of lines containing "equivalences" and + "auto_equivalences" from an MSI-formatted .FRC file. + Then, for each atom type, it generates a long string which includes the + original atom type name as well as all of the equivalences it belongs to. + Later on, when it is time to generate angles, dihedrals, or impropers, + moltemplate will search for patterns contained in these strings to decide + which type of interaction to generate. + This function returns a dictionary that converts the original atom type name + into these strings. + """ + for line in lines_equivalences: + #tokens = SplitQuotedString(line.strip(), + # comment_char='!>') + + # skip past both '!' and '>' characters + ic1 = line.find('!') + ic = ic1 + ic2 = line.find('>') + if ic2 != -1 and ic2 < ic1: + ic = ic2 + if ic != -1: + line = line[:ic] + else: + line = line.rstrip('\n') + tokens = line.strip().split() + #sys.stderr.write('DEBUG Equivalences2ffids():\n' + # ' tokens = '+str(tokens)+'\n') + atype = EncodeAName(tokens[2]) + atom2equiv_pair[atype] = EncodeAName(tokens[3]) + atom2equiv_bond[atype] = EncodeAName(tokens[4]) + atom2equiv_angle[atype] = EncodeAName(tokens[5]) + atom2equiv_dihedral[atype] = EncodeAName(tokens[6]) + atom2equiv_improper[atype] = EncodeAName(tokens[7]) + + atom2ffid = OrderedDict() + for atom in atom_types: + atom2ffid[atom] = (atom + + ',p'+atom2equiv_pair.get(atom,'') + + ',b'+atom2equiv_bond.get(atom,'') + + ',a'+atom2equiv_angle.get(atom,'') + + ',d'+atom2equiv_dihedral.get(atom,'') + + ',i'+atom2equiv_improper.get(atom,'')) + return atom2ffid + + + + + + +def AutoEquivalences2ffids(lines_equivalences, + lines_auto_equivalences, + atom_types, + atom2equiv_pair, + atom2equiv_bond, + atom2equiv_angle, + atom2equiv_dihedral, + atom2equiv_improper, + atom2auto_pair, + atom2auto_bondincr, + atom2auto_bond, + atom2auto_angleend, + atom2auto_anglecenter, + atom2auto_dihedralend, + atom2auto_dihedralcenter, + atom2auto_improperend, + atom2auto_impropercenter): + """ + This function is a variant of Equivalences2ffids() which also considers + "auto_equivalences". + This function returns a dictionary that converts the original atom type name + into a string that includes that atom's "equivalences", + as well as its "auto_equivalences". + moltemplate will search for patterns contained in these strings to decide + which type of interaction to generate. + """ + Equivalences2ffids(lines_equivalences, + atom_types, + atom2equiv_pair, + atom2equiv_bond, + atom2equiv_angle, + atom2equiv_dihedral, + atom2equiv_improper) + + # ------ The following lines are for processing "auto_equivalences" ----- + # + # What is the difference between "equivalences" and "auto_equivalences"? + # + # equivalences: + # Here is an excerpt from the Discover manual describing "equivalences": + # "Chemically distinct atoms often differ in some, but not all, + # of their forcefield parameters. For example, the bond parameters + # for the C-C bonds in ethene and in benzene are quite different, + # but the nonbond parameters for the carbon atoms are essentially + # the same. Rather than duplicating the nonbond parameters in the + # forcefield parameter file, the Discover program uses atom type + # equivalences to simplify the problem. In the example, the phenyl + # carbon atom type is equivalent to the pure sp2 carbons of ethene + # insofar as the nonbond parameters are concerned. The Discover + # program recognizes five types of equivalences for each atom + # type: nonbond, bond, angle, torsion, and out-of-plane. + # Cross terms such as bond-bond terms have the same equivalences + # (insofar as atom types are concerned) as the diagonal term of + # the topology of all the atoms defining the internal coordinates. + # For the bond-bond term, this means that the atom type + # equivalences for angles would be used + # + # auto_equivalences: + # Are similar to equivalences, but apparently with lower priority. + # In addition, it seems that, when looking up some of the class2 terms + # in the interaction according to atom type using "auto_equivalences" + # a distinction is made between end atoms and central atoms. + # The parameters for these interactions are also stored in different + # tables in the .frc file, with different comments/tags. + # (for example, "cff91_auto" as opposed to "cff91") + # An excerpt from the Discover manual is somewhat vague: + # "A forcefield may include automatic parameters for use when + # better-quality explicit parameters are not defined for a + # particular bond, angle, torsion, or out-of-plane interaction. + # These parameters are intended as temporary patches, to allow + # you to begin calculations immediately." + + for line in lines_auto_equivalences: + #tokens = SplitQuotedString(line.strip(), + # comment_char='!>') + + # skip past both '!' and '>' characters + ic1 = line.find('!') + ic = ic1 + ic2 = line.find('>') + if ic2 != -1 and ic2 < ic1: + ic = ic2 + if ic != -1: + line = line[:ic] + else: + line = line.rstrip('\n') + tokens = line.strip().split() + #sys.stderr.write('DEBUG Equivalences2ffids():\n' + # ' tokens = '+str(tokens)+'\n') + atype = EncodeAName(tokens[2]) + atom2auto_pair[atype] = EncodeAName(tokens[3]) + atom2auto_bondincr[atype] = EncodeAName(tokens[4]) + atom2auto_bond[atype] = EncodeAName(tokens[5]) + atom2auto_angleend[atype] = EncodeAName(tokens[6]) + atom2auto_anglecenter[atype] = EncodeAName(tokens[7]) + atom2auto_dihedralend[atype] = EncodeAName(tokens[8]) + atom2auto_dihedralcenter[atype] = EncodeAName(tokens[9]) + atom2auto_improperend[atype] = EncodeAName(tokens[10]) + atom2auto_impropercenter[atype] = EncodeAName(tokens[11]) + + atom2ffid = OrderedDict() + for atom in atom_types: + atom2ffid[atom] = (atom + + ',p'+atom2equiv_pair.get(atom,'') + + ',b'+atom2equiv_bond.get(atom,'') + + ',a'+atom2equiv_angle.get(atom,'') + + ',d'+atom2equiv_dihedral.get(atom,'') + + ',i'+atom2equiv_improper.get(atom,'') + + ',ap'+atom2auto_pair.get(atom,'') + + ',aq'+atom2auto_bondincr.get(atom,'') + + ',ab'+atom2auto_bond.get(atom,'') + + ',aae'+atom2auto_angleend.get(atom,'') + + ',aac'+atom2auto_anglecenter.get(atom,'') + + ',ade'+atom2auto_dihedralend.get(atom,'') + + ',adc'+atom2auto_dihedralcenter.get(atom,'') + + ',aie'+atom2auto_improperend.get(atom,'') + + ',aic'+atom2auto_impropercenter.get(atom,'') + + '' + ) + return atom2ffid + + + + + + +def main(): + try: + sys.stderr.write(g_program_name + ", version " + + __version__ + ", " + __date__ + "\n") + if sys.version < '2.6': + raise InputError('Error: Using python ' + sys.version + '\n' + + ' Alas, your version of python is too old.\n' + ' You must upgrade to a newer version of python (2.6 or later).') + + if sys.version < '2.7': + from ordereddict import OrderedDict + else: + from collections import OrderedDict + + if sys.version > '3': + import io + else: + import cStringIO + + # defaults: + ffname = 'BIOSYM_MSI_FORCE_FIELD' + type_subset = set([]) + filename_in = '' + file_in = sys.stdin + #file_in = open('pcff_repaired.frc','r') #CONTINUEHERE + include_auto_equivalences = False + #pair_style_name = 'lj/class2/coul/long' + #pair_style_params = "10.0 10.0" + pair_style2docs = {} + pair_style2args = defaultdict(str) + pair_style2docs['lj/cut/coul/long'] = 'http://lammps.sandia.gov/doc/pair_lj.html' + pair_style2args['lj/cut/coul/long'] = '10.0' + pair_style2docs['lj/class2/coul/long'] = 'http://lammps.sandia.gov/doc/pair_class2.html' + pair_style2args['lj/class2/coul/long'] = '10.0' + pair_style2docs['lj/class2/coul/cut'] = 'http://lammps.sandia.gov/doc/pair_class2.html' + pair_style2args['lj/class2/coul/cut'] = '10.0' + + bond_style2docs = {} + #bond_style2args = defaultdict(str) + bond_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/bond_harmonic.html' + bond_style2docs['class2'] = 'http://lammps.sandia.gov/doc/bond_class2.html' + bond_style2docs['morse'] = 'http://lammps.sandia.gov/doc/bond_morse.html' + bond_symmetry_subgraph = '' # default + + angle_style2docs = {} + #angle_style2args = defaultdict(str) + angle_style2docs['harmonic'] = 'http://lammps.sandia.gov/doc/angle_harmonic.html' + angle_style2docs['class2'] = 'http://lammps.sandia.gov/doc/angle_class2.html' + angle_symmetry_subgraph = '' # default + + dihedral_style2docs = {} + #dihedral_style2args = defaultdict(str) + dihedral_style2docs['charmm'] = 'http://lammps.sandia.gov/doc/dihedral_charmm.html' + dihedral_style2docs['class2'] = 'http://lammps.sandia.gov/doc/dihedral_class2.html' + dihedral_symmetry_subgraph = '' # default + + improper_style2docs = {} + #improper_style2args = defaultdict(str) + improper_style2docs['cvff'] = 'http://lammps.sandia.gov/doc/improper_cvff.html' + improper_style2docs['class2'] = 'http://lammps.sandia.gov/doc/improper_class2.html' + improper_symmetry_subgraph = {} #'cenJsortIKL' + + pair_mixing_style = 'sixthpower tail yes' + + special_bonds_command = 'special_bonds lj/coul 0.0 0.0 1.0 dihedral yes' + # Thanks to Paul Saxe for is suggestions + # http://lammps.sandia.gov/threads/msg11270.html + + + kspace_style = 'kspace_style pppm 0.0001' + pair_styles_selected = set([]) + #pair_style_link = 'http://lammps.sandia.gov/doc/pair_class2.html' + pair_style_args = {} + pair_cutoff = '10.0' + #pair_style_command = " pair_style hybrid " + \ + # pair_style_name + " " + pair_style_args + "\n" + bond_styles_selected = set([]) + #bond_style_link = bond_style2docs[bond_style_name] + #bond_style_args = '' + angle_styles_selected = set([]) + #angle_style_link = angle_style2docs[angle_style_name] + #angle_style_args = '' + dihedral_styles_selected = set([]) + #dihedral_style_link = dihedral_style2docs[dihedral_style_name] + #dihedral_style_args = '' + improper_styles_selected = set([]) + #improper_style_link = improper_style2docs[improper_style_name] + #improper_style_args = '' + hbond_style_name = '' + hbond_style_link = '' + hbond_style_args = '' + + lines_templates = [] + lines_references = defaultdict(list) + lines_warnings = [] + + + argv = [arg for arg in sys.argv] + + i = 1 + + while i < len(argv): + + #sys.stderr.write('argv['+str(i)+'] = \"'+argv[i]+'\"\n') + + if argv[i] == '-atoms': + if i + 1 >= len(argv): + raise InputError('Error: the \"' + argv[i] + '\" argument should be followed by a quoted string\n' + ' which contains a space-delimited list of of a subset of atom types\n' + ' you want to use from the original force-field.\n' + ' Make sure you enclose the entire list in quotes.\n') + type_subset = set(argv[i + 1].strip('\"\'').strip().split()) + del argv[i:i + 2] + + elif argv[i] == '-name': + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of the force-field\n') + ffname = argv[i + 1] + del argv[i:i + 2] + + elif argv[i] in ('-file', '-in-file'): + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by the name of a force-field file\n') + filename_in = argv[i + 1] + try: + file_in = open(filename_in, 'r') + except IOError: + sys.stderr.write('Error: Unable to open file\n' + ' \"' + filename_in + '\"\n' + ' for reading.\n') + sys.exit(1) + del argv[i:i + 2] + + elif argv[i] == '-pair-cutoff': + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by a number' + ' (the distance cutoff for non-bonded (pair) interactions)\n') + pair_style_cutoff = argv[i+1] + del argv[i:i + 2] + + elif argv[i] == '-pair-style': + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by either \"lj/class2/coul/cut\" or \"lj/class2/coul/long\"\n') + pair_style_list = argv[i + 1].split(',') + for pair_style in pair_style_list: + if pair_style == '9-6': + pair_style = 'lj/class2/coul/long' + elif pair_style in ('12-6', 'lj', 'LJ'): + pair_style = 'lj/cut/coul/long' + + if pair_style.find('lj/class2/coul/long') == 0: + kspace_style = 'kspace_style pppm 0.0001' + elif pair_style.find('lj/cut/coul/long') == 0: + kspace_style = 'kspace_style pppm 0.0001' + elif pair_style.find('lj/class2/coul/cut') == 0: + pass + #kspace_style = '' + elif pair_style.find('lj/cut') == 0: + pass + #kspace_style = '' + else: + raise InputError('Error: ' + argv[i] + ' ' + pair_style + ' not supported.\n' + ' The following pair_styles are supported:\n' + ' lj/class2/coul/cut\n' + ' lj/class2/coul/long\n' + ' lj/cut\n' + ' lj/cut/coul/long\n') + pair_styles_selected.add(pair_style) + + del argv[i:i + 2] + + elif argv[i] == '-bond-style': + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' + ' a compatible bond_style.\n') + bond_styles = argv[i + 1].split(',') + for bond_style in bond_styles: + bond_styles_selected.add(bond_style) + #bond_style2args[bond_style] = argv[i + 1].split()[1:] + #if bond_style_name.find('harmonic') == 0: + # pass + # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_harmonic.html' + #elif bond_style_name.find('morse') == 0: + # pass + # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_morse.html' + #elif bond_style_name.find('class2') == 0: + # pass + # #bond_style_link = 'http://lammps.sandia.gov/doc/bond_class2.html' + #else: + # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' + # ' \"harmonic\", \"class2\", or \"morse\".\n') + del argv[i:i + 2] + + elif argv[i] == '-angle-style': + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' + ' a compatible angle_style.\n') + angle_styles = argv[i + 1].split(',') + for angle_style in angle_styles: + angle_styles_selected.add(angle_style) + #if angle_style_name.find('harmonic') == 0: + # pass + # #angle_style_link = 'http://lammps.sandia.gov/doc/angle_harmonic.html' + #elif angle_style_name.find('class2') == 0: + # pass + # #angle_style_link = 'http://lammps.sandia.gov/doc/angle_class2.html' + #else: + # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' + # ' \"harmonic\" or \"class2\"\n') + del argv[i:i + 2] + + elif argv[i] == '-dihedral-style': + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' + ' a compatible dihedral_style.\n') + dihedral_styles = argv[i + 1].split(',') + for dihedral_style in dihedral_styles: + dihedral_styles_selected.add(dihedral_style) + #if dihedral_style_name.find('charmm') == 0: + # pass + # #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_charmm.html' + #elif dihedral_style_name.find('class2') == 0: + # pass + # #dihedral_style_link = 'http://lammps.sandia.gov/doc/dihedral_class2.html' + #else: + # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' + # ' \"harmonic\" or \"class2\"\n') + del argv[i:i + 2] + + elif argv[i] == '-improper-style': + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by\n' + ' a compatible impropoer_style.\n') + improper_styles = argv[i + 1].split(',') + for improper_style in improper_styles: + improper_styles_selected.add(improper_style) + #if impropoer_style_name.find('harmonic') == 0: + # pass + # #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_harmonic.html' + #elif impropoer_style_name.find('class2') == 0: + # pass + # #impropoer_style_link = 'http://lammps.sandia.gov/doc/impropoer_class2.html' + #else: + # raise InputError('Error: ' + argv[i] + ' must be followed by either:\n' + # ' \"harmonic\" or \"class2\"\n') + del argv[i:i + 2] + + elif argv[i] == '-hbond-style': + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' ' + hbond_style_name + '\n' + ' should be followed by a compatible pair_style.\n') + hbond_style_name = argv[i + 1] + hbond_style_link = 'http://lammps.sandia.gov/doc/pair_hbond_dreiding.html' + if hbond_style_name.find('none') == 0: + hbond_style_name = '' + hbond_style_args = '' + elif hbond_style_name.find('hbond/dreiding/lj') == 0: + n = len('hbond/dreiding/lj') + hbond_style_args = hbond_style_name[n+1:] + hbond_style_name = hbond_style_name[:n] + elif hbond_style_name.find('hbond/dreiding/morse') == 0: + n = len('hbond/dreiding/morse') + hbond_style_args = hbond_style_name[n+1:] + hbond_style_name = hbond_style_name[:n] + else: + raise InputError('Error: ' + argv[i] + ' flag should be followed by either\n' + ' \"hbond/dreiding/lj\" or \"hbond/dreiding/morse"\n') + del argv[i:i + 2] + + elif argv[i] in ('-url', '-in-url'): + import urllib2 + if i + 1 >= len(argv): + raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n' + ' a file containing force-field information in msi/frc format.\n') + url = argv[i + 1] + try: + request = urllib2.Request(url) + file_in = urllib2.urlopen(request) + except urllib2.URLError: + sys.stdout.write("Error: Unable to open link:\n" + url + "\n") + sys.exit(1) + del argv[i:i + 2] + + elif argv[i] == '-auto': + include_auto_equivalences = True + del argv[i:i + 1] + + elif argv[i] in ('-help', '--help', '-?', '--?'): + sys.stderr.write(doc_msg) + sys.exit(0) + del argv[i:i + 1] + + else: + i += 1 + + if len(argv) != 1: + raise InputError('Error: Unrecongized arguments: ' + ' '.join(argv[1:]) + + '\n\n' + doc_msg) + + # Default styles: + if len(bond_styles_selected) == 0: + bond_styles_selected.add('class2') + if len(angle_styles_selected) == 0: + angle_styles_selected.add('class2') + if len(dihedral_styles_selected) == 0: + dihedral_styles_selected.add('class2') + if len(improper_styles_selected) == 0: + improper_styles_selected.add('class2') + if len(pair_styles_selected) == 0: + pair_styles_selected.add('lj/class2/coul/long') + + #sys.stderr.write("Reading parameter file...\n") + + lines = file_in.readlines() + atom2charge = OrderedDict() # lookup charge from atom type + atom2mass = OrderedDict() # lookup mass from atom type + # equivalences lookup + atom2ffid = OrderedDict() # lookup "force-field-ID" a string containing + # equivalences to lookup bonded interactions + atom2equiv_pair = OrderedDict() # lookup the equivalent symbol used for + # looking up pair interactions + atom2equiv_bond = OrderedDict() + atom2equiv_angle = OrderedDict() + atom2equiv_dihedral = OrderedDict() + atom2equiv_improper = OrderedDict() + # inverse equivalences lookup + equiv_pair2atom = defaultdict(set) + equiv_bond2atom = defaultdict(set) + equiv_angle2atom = defaultdict(set) + equiv_dihedral2atom = defaultdict(set) + equiv_improper2atom = defaultdict(set) + + # auto equivalences lookup + atom2auto_pair = OrderedDict() + atom2auto_bondincr = OrderedDict() + atom2auto_bond = OrderedDict() + atom2auto_angleend = OrderedDict() + atom2auto_anglecenter = OrderedDict() + atom2auto_dihedralend = OrderedDict() + atom2auto_dihedralcenter = OrderedDict() + atom2auto_improperend = OrderedDict() + atom2auto_impropercenter = OrderedDict() + # inverse auto equivalences lookup + auto_pair2atom = defaultdict(set) + auto_bondincr2atom = defaultdict(set) + auto_bond2atom = defaultdict(set) + auto_angleend2atom = defaultdict(set) + auto_anglecenter2atom = defaultdict(set) + auto_dihedralend2atom = defaultdict(set) + auto_dihedralcenter2atom = defaultdict(set) + auto_improperend2atom = defaultdict(set) + auto_impropercenter2atom = defaultdict(set) + + + atom2element = OrderedDict() # Optional: + # which element (eg 'C', 'O') ? (Note this + # is different from atom type: 'C1', 'Oh') + atom2numbonds = OrderedDict() # Optional: how many bonds emanate from + atom2descr = OrderedDict() # Optional: a brief description + atom2ver = OrderedDict() # atoms introduced in different versions of ff + atom2ref = OrderedDict() # reference to paper where atom introduced + lines_equivalences = [] # equivalences for force-field lookup + lines_auto_equivalences = [] # auto_equivalences have lower priority + + pair2params = OrderedDict() + pair2style = OrderedDict() + pair_styles = set([]) + pair2ver = OrderedDict() + pair2ref = OrderedDict() + + bond2chargepair = OrderedDict() # a.k.a "bond increments" + charge_pair_priority = OrderedDict() # priority in case multiple entries + # exist for the same pair of atoms + charge_pair_ver = OrderedDict() # which version of the force field? + charge_pair_ref = OrderedDict() # paper introducing this chargepair + + bond2params = OrderedDict() # store a tuple with the 2-body bond + # interaction type, and its parameters + # for every type of bond + bond2priority = OrderedDict() # What is the priority of this interaction? + bond2style = OrderedDict() # What LAMMPS bond style (formula) + # is used for a given interaction? + bond_styles = set([]) # Contains all bond styles used. + bond2ver = OrderedDict() + bond2ref = OrderedDict() + bond2r0 = OrderedDict() + bond2r0_auto = OrderedDict() + + angle2params = OrderedDict() # store a tuple with the 3-body angle + # interaction type, and its parameters + # for every type of angle + + angle2params_or = OrderedDict() + # http://lammps.sandia.gov/doc/angle_class2.html + #angle2class2_a = OrderedDict() # params for the "a" class2 terms + angle2class2_bb = OrderedDict() # params for the "bb" class2 terms + angle2class2_bb_or = OrderedDict() + angle2class2_ba = OrderedDict() # params for the "ba" class2 terms + angle2class2_ba_or = OrderedDict() + angle2priority = OrderedDict() # What is the priority of this interaction? + angle2priority_or = OrderedDict() + angle_is_secondary_or = OrderedDict() + angle2style = OrderedDict() # What LAMMPS angle style (formula) + # is used for a given interaction? + angle2style_or = OrderedDict() + angle_styles = set([]) # Contains all angle styles used. + angle2ref = OrderedDict() + angle2ver = OrderedDict() + angle2ref_or = OrderedDict() + angle2ver_or = OrderedDict() + angle2ver_bb = OrderedDict() + angle2ver_bb_or = OrderedDict() + angle2ref_bb = OrderedDict() + angle2ref_bb_or = OrderedDict() + angle2ver_ba = OrderedDict() + angle2ver_ba_or = OrderedDict() + angle2ref_ba = OrderedDict() + angle2ref_ba_or = OrderedDict() + angle2theta0_or = OrderedDict() + angle2theta0_auto_or = OrderedDict() + + # http://lammps.sandia.gov/doc/dihedral_class2.html + dihedral2params = OrderedDict() # store a tuple with the 4-body dihedral + # interaction type, and its parameters + # for every type of dihedral + dihedral2params_or = OrderedDict() + #dihedral2class2_d = OrderedDict() # params for the "d" class2 term + dihedral2class2_mbt = OrderedDict() # params for the "mbt" class2 term + dihedral2class2_mbt_or = OrderedDict() + dihedral2class2_ebt = OrderedDict() # params for the "ebt" class2 term + dihedral2class2_ebt_or = OrderedDict() + #dihedral2sym_ebt = OrderedDict() + dihedral2class2_at = OrderedDict() # params for the "at" class2 term + dihedral2class2_at_or = OrderedDict() + #dihedral2sym_at = OrderedDict() + dihedral2class2_aat = OrderedDict() # params for the "aat" class2 term + dihedral2class2_aat_or = OrderedDict() + #dihedral2sym_aat = OrderedDict() + dihedral2class2_bb13 = OrderedDict() # params for the "bb13" class2 term + dihedral2class2_bb13_or = OrderedDict() + #dihedral2sym_bb13 = OrderedDict() + dihedral2priority = OrderedDict() # What is the priority of this interaction? + dihedral2priority_or = OrderedDict() + dihedral_is_secondary_or = OrderedDict() + dihedral2style = OrderedDict() # What LAMMPS dihedral style (formula) + # is used for a given interaction? + dihedral2style_or = OrderedDict() + dihedral_styles = set([]) # Contains all dihedral styles used. + dihedral2ref = OrderedDict() + dihedral2ver = OrderedDict() + dihedral2ver_or = OrderedDict() + dihedral2ref_or = OrderedDict() + dihedral2ver_mbt = OrderedDict() + dihedral2ver_mbt_or = OrderedDict() + dihedral2ref_mbt = OrderedDict() + dihedral2ref_mbt_or = OrderedDict() + dihedral2ver_ebt = OrderedDict() + dihedral2ver_ebt_or = OrderedDict() + dihedral2ref_ebt = OrderedDict() + dihedral2ref_ebt_or = OrderedDict() + dihedral2ver_at = OrderedDict() + dihedral2ver_at_or = OrderedDict() + dihedral2ref_at = OrderedDict() + dihedral2ref_at_or = OrderedDict() + dihedral2ver_aat = OrderedDict() + dihedral2ver_aat_or = OrderedDict() + dihedral2ref_aat = OrderedDict() + dihedral2ref_aat_or = OrderedDict() + dihedral2ver_bb13 = OrderedDict() + dihedral2ver_bb13_or = OrderedDict() + dihedral2ref_bb13 = OrderedDict() + dihedral2ref_bb13_or = OrderedDict() + + + # http://lammps.sandia.gov/doc/improper_class2.html + improper2params = OrderedDict() # store a tuple with the 4-body improper + # interaction type, and its parameters + # for every type of imporpoer + improper2params_or = OrderedDict() + improper2class2_aa = OrderedDict() # params for the "aa" class2 term + improper2class2_aa_or = OrderedDict() + + improper2cross = defaultdict(dict) + # improper2cross[imp_name][atoms] stores the + # coefficient (K) for the angle-angle ("aa") + # improper interactions between a pair of + # neighboring 3-body angles (in the .FRC file). + # "imp_name" is the name of the improper interaction + # (which is a concatination of the central atom and + # the 3 surrounding leaf atoms (which are sorted)) + # "atoms" indicates, for that K value, the list of + # leaf atoms for that K value as they appear in the + # corresponding line of the .frc file (however the + # and last atom names are swapped if the first + # atom name is lexicographically > the last, to + # eliminate redundancy and ambiguity.) + + improper2sym = defaultdict(set) + # improper2sym[imp_name] indicates which subset of + # leaf atoms (from 0 to 2) are equivalent and can + # tolerate having their order rearranged without + # effecting the energy. Later on this will be used + # to reduce the number of improper interactions that + # will be generated by moltemplate. + + improper2priority = OrderedDict() # What is the priority of this interaction? + improper2priority_or = OrderedDict() + improper_is_secondary_or = OrderedDict() + improper2style = OrderedDict() # What LAMMPS improper style (formula) + # is used for a given interaction? + improper2style_or = OrderedDict() + improper_styles = set([]) # Contains all improper styles used. + improper2ver = OrderedDict() + improper2ver_or = OrderedDict() + improper2ref = OrderedDict() + improper2ref_or = OrderedDict() + improper2ver_aa = OrderedDict() + improper2ver_aa_or = OrderedDict() + improper2ref_aa = OrderedDict() + improper2ref_aa_or = OrderedDict() + + + # Warn users if force field contains terms which cannot yet + # be simulated with LAMMPS (as of 2017-10-13) + display_OOP_OOP_warning = False + display_torsion_torsion_1_warning = False + + + """ + --- these next few lines of code appear to be unnecessary. + --- I'll probably delete this code in a later version + hbond2params = OrderedDict() # lookup hbond parameters and atom types + hbond2donors = OrderedDict() # according to the identifier in the 2nd + hbond2acceptors = OrderedDict() # column of the "#hbond_definition" + hbond2hydrogens = OrderedDict() # section of an .frc file. + """ + + allowed_section_names = set(['#define', + # sections used in all MSI force-fields + '#atom_types', + '#equivalence', + '#auto_equivalence', + '#nonbond(9-6)', + '#nonbond(12-6)', + '#quadratic_bond', + '#quartic_bond', + '#morse_bond', + '#quadratic_angle', + '#quartic_angle', + '#bond-bond', + '#bond-angle', + '#torsion_1', + '#torsion_3', + '#middle_bond-torsion_3', + '#end_bond-torsion_3', + '#angle-torsion_3', + '#angle-angle-torsion_1',#(class2 dihedral) + '#bond-bond_1_3', #(a class2 dihedral term) + '#out_of_plane', + '#wilson_out_of_plane', + '#angle-angle', #(a class2 improper term) + '#out_of_plane-out_of_plane', # UNSUPPORTED + '#torsion-torsion_1', # UNSUPPORTED + '#bond_increments', + '#hbond_definition', # irrelevant? + '#templates', + '#reference', + '#end' + ]) + + icol_type = icol_mass = icol_elem = icol_nbonds = icol_comment = icol_ver = icol_ref = -1 + + section_name = '' + section_is_auto = False + + sys.stderr.write("parsing file pass1: look for atom types and equivalences...") + + for iline in range(0, len(lines)): + line = lines[iline] + sys.stderr.write('line=\"' + line.strip() + '\"\n') + tokens = SplitQuotedString(line.strip(), + quotes='', + comment_char='>') + #sys.stderr.write('tokens = ' + str(tokens) + '\n') + if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': + continue + if line.lstrip(' ').find('#') == 0: + #sys.stderr.write('allowed_section_names = ' + + # str(allowed_section_names) + '\n') + if tokens[0] in allowed_section_names: + section_name = tokens[0] + section_is_auto = tokens[-1].endswith('_auto') + tokens_after_section_name = tokens[1:] + sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') + continue + elif not tokens[0] in ('#version', + '#define'): + raise InputError('Error: Line# '+str(iline) +'\n' + ' Unrecognized section name:\n' + ' \"' + tokens[0] + '\"\n') + elif (len(tokens) == 8) and (section_name == '#equivalence'): + if line.lstrip().find('!') == 0: + continue + lines_equivalences.append(line) + elif (len(tokens) == 12) and (section_name == '#auto_equivalence'): + if line.lstrip().find('!') == 0: + continue + lines_auto_equivalences.append(line) + elif (len(tokens) > 0) and (section_name == '#atom_types'): + # Different FRC files put this information in different + # columns. Column order is stored in the !Ver comment line: + if line.lstrip().find('!Ver') == 0: + tokens = line.strip().split() + for i in range(0, len(tokens)): + if tokens[i].lower() == 'type': + icol_type = i + elif tokens[i].lower() == 'mass': + icol_mass = i + elif tokens[i].lower() == 'element': + icol_elem = i + elif tokens[i].lower() == 'connections': + icol_nbonds = i + elif tokens[i].lower() == 'comment': + icol_comment = i + elif tokens[i].lower() == '!ver': #(version of ff) + icol_ver = i + elif tokens[i].lower() == 'ref': + icol_ref = i + assert(icol_ver == 0) + + if -1 in (icol_type, icol_mass): + raise InputError('Error: Invalid #atom_types section.\n' + ' The meaning of each column cannot be determined.\n' + ' This file needs a valid "!Ver..." comment.\n') + if icol_comment == -1: + icol_comment = max(icol_type, icol_mass, + icol_elem, icol_nbonds) + 1 + + sys.stderr.write('icol_ver = '+str(icol_ver)+'\n') + sys.stderr.write('icol_ref = '+str(icol_ref)+'\n') + sys.stderr.write('icol_mass = '+str(icol_mass)+'\n') + sys.stderr.write('icol_nelem = '+str(icol_elem)+'\n') + sys.stderr.write('icol_nbonds = '+str(icol_nbonds)+'\n') + sys.stderr.write('icol_comment = '+str(icol_comment)+'\n') + continue + + tokens = map(RemoveOuterQuotes, + NSplitQuotedString(line.strip(), + icol_comment+1, + quotes='', + comment_char='>')) + tokens = list(tokens) + + if (len(tokens) > 4): + if ((len(type_subset) == 0) or (tokens[1] in type_subset)): + aname = EncodeAName(tokens[icol_type]) + atom2mass[aname] = str(max(float(tokens[icol_mass]), 1.0e-06)) + # Some atoms in cvff.prm have zero mass. Unfortunately this + # causes LAMMPS to crash, even if these atoms are never used, + # so I give the mass a non-zero value instead. + + if icol_elem != -1: + atom2element[aname] = tokens[icol_elem] + if icol_nbonds != -1: + atom2numbonds[aname] = int(tokens[icol_nbonds]) + atom2descr[aname] = tokens[icol_comment] + atom2ver[aname] = tokens[icol_ver] + atom2ref[aname] = tokens[icol_ref] + + elif len(tokens) > 0: + raise InputError('Error: Invalid atom line: (line#'+str(iline)+')\n' + + '\"'+line.strip()+'\"') + + atom_types = [x for x in atom2mass] + + # Now construct the lookup tables and inverse tables + # we will need to understand the remainder of the file: + if not include_auto_equivalences: + atom2ffid = Equivalences2ffids(lines_equivalences, + atom_types, + atom2equiv_pair, + atom2equiv_bond, + atom2equiv_angle, + atom2equiv_dihedral, + atom2equiv_improper) + else: + atom2ffid = AutoEquivalences2ffids(lines_equivalences, + lines_auto_equivalences, + atom_types, + atom2equiv_pair, + atom2equiv_bond, + atom2equiv_angle, + atom2equiv_dihedral, + atom2equiv_improper, + atom2auto_pair, + atom2auto_bondincr, + atom2auto_bond, + atom2auto_angleend, + atom2auto_anglecenter, + atom2auto_dihedralend, + atom2auto_dihedralcenter, + atom2auto_improperend, + atom2auto_impropercenter) + + for a,e in atom2equiv_pair.items(): + equiv_pair2atom[e].add(a) + for a,e in atom2equiv_bond.items(): + equiv_bond2atom[e].add(a) + for a,e in atom2equiv_angle.items(): + equiv_angle2atom[e].add(a) + for a,e in atom2equiv_dihedral.items(): + equiv_dihedral2atom[e].add(a) + for a,e in atom2equiv_improper.items(): + equiv_improper2atom[e].add(a) + + # the inverse lookup for '*' matches all atom types + for a in atom_types: + #equiv_pair2atom['*'].add(EncodeAName(a)) + equiv_pair2atom['X'].add(EncodeAName(a)) + #equiv_bond2atom['*'].add(EncodeAName(a)) + equiv_bond2atom['X'].add(EncodeAName(a)) + #equiv_angle2atom['*'].add(EncodeAName(a)) + equiv_angle2atom['X'].add(EncodeAName(a)) + #equiv_dihedral2atom['*'].add(EncodeAName(a)) + equiv_dihedral2atom['X'].add(EncodeAName(a)) + #equiv_improper2atom['*'].add(EncodeAName(a)) + equiv_improper2atom['X'].add(EncodeAName(a)) + + for a,e in atom2auto_pair.items(): + auto_pair2atom[e].add(a) + for a,e in atom2auto_bondincr.items(): + auto_bondincr2atom[e].add(a) + for a,e in atom2auto_bond.items(): + auto_bond2atom[e].add(a) + for a,e in atom2auto_angleend.items(): + auto_angleend2atom[e].add(a) + #auto_angle[0][e].add(a) + #auto_angle[2][e].add(a) + for a,e in atom2auto_anglecenter.items(): + auto_anglecenter2atom[e].add(a) + #auto_angle[1][e].add(a) + for a,e in atom2auto_dihedralend.items(): + auto_dihedralend2atom[e].add(a) + #auto_dihedral2atom[0][e].add(a) + #auto_dihedral2atom[3][e].add(a) + for a,e in atom2auto_dihedralcenter.items(): + auto_dihedralcenter2atom[e].add(a) + #auto_dihedral2atom[1][e].add(a) + #auto_dihedral2atom[2][e].add(a) + for a,e in atom2auto_improperend.items(): + auto_improperend2atom[e].add(a) + for a,e in atom2auto_impropercenter.items(): + auto_impropercenter2atom[e].add(a) + + # the inverse lookup for '*' matches all atom types + for a in atom_types: + #auto_pair2atom['*'].add(EncodeAName(a)) + auto_pair2atom['X'].add(EncodeAName(a)) + #auto_bondincr2atom['*'].add(EncodeAName(a)) + auto_bondincr2atom['X'].add(EncodeAName(a)) + #auto_bond2atom['*'].add(EncodeAName(a)) + auto_bond2atom['X'].add(EncodeAName(a)) + #auto_angleend2atom['*'].add(EncodeAName(a)) + auto_angleend2atom['X'].add(EncodeAName(a)) + #auto_anglecenter2atom['*'].add(EncodeAName(a)) + auto_anglecenter2atom['X'].add(EncodeAName(a)) + #auto_dihedralend2atom['*'].add(EncodeAName(a)) + auto_dihedralend2atom['X'].add(EncodeAName(a)) + #auto_dihedralcenter2atom['*'].add(EncodeAName(a)) + auto_dihedralcenter2atom['X'].add(EncodeAName(a)) + #auto_improperend2atom['*'].add(EncodeAName(a)) + auto_improperend2atom['X'].add(EncodeAName(a)) + #auto_impropercenter2atom['*'].add(EncodeAName(a)) + auto_impropercenter2atom['X'].add(EncodeAName(a)) + + + + + + + + + sys.stderr.write("parsing file pass2: look for bonds, bond_increments and nonbonded (pair) interactions...") + + for iline in range(0, len(lines)): + line = lines[iline] + sys.stderr.write('line=\"' + line.strip() + '\"\n') + tokens = SplitQuotedString(line.strip(), + quotes='', + comment_char='>') + #sys.stderr.write('tokens = ' + str(tokens) + '\n') + if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': + continue + if line.lstrip(' ').find('#') == 0: + #sys.stderr.write('allowed_section_names = ' + + # str(allowed_section_names) + '\n') + if (tokens[0] in allowed_section_names): + section_name = tokens[0] + section_is_auto = tokens[-1].endswith('_auto') + tokens_after_section_name = tokens[1:] + sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') + continue + elif (not tokens[0] in ('#version','#define')): + raise InputError('Error: Line# '+str(iline) +'\n' + ' Unrecognized section name:\n' + ' \"' + tokens[0] + '\"\n') + + + elif ((len(tokens) > 4) and (section_name == '#nonbond(12-6)') + and (pair_styles_selected & set(['lj','lj/cut','lj/cut/coul/long', + 'lj/cut/coul/cut','lj/cut/coul/debye', + 'lj/cut/coul/dsf','lj/cut/coul/msm', + '12-6','nonbond(12-6)']))): + + if line.lstrip().find('!') == 0: + continue + atom_name = EncodeAName(tokens[2]) + pair2ver[atom_name] = tokens[0] + pair2ref[atom_name] = tokens[1] + A = float(tokens[3]) + B = float(tokens[4]) + epsilon = B*B/(4*A) + sigma = pow(B/A, 1.0/6) + if sigma == 0.0: + sigma = 1.0 #(non-zero to avoid nan error later) + pair_styles.add('lj/cut/coul/long') + pair_style_args['lj/cut/coul/long'] = pair_cutoff + pair2style[atom_name] = 'lj/cut/coul/long' + pair2params[atom_name] = (str(epsilon)+' '+str(sigma)) + pair_mixing_style = 'geometric tail yes' + #if pair_style_name.find('lj/cut') == 0: + # pair2params[atom_name] = (str(epsilon)+' '+str(sigma)) + # pair_mixing_style = 'geometric tail yes' + + + elif ((len(tokens) > 4) and (section_name == '#nonbond(9-6)') + and (pair_styles_selected & + set(['class2', '9-6', 'nonbond(9-6)', + 'lj/class2/coul/long']))): + if line.lstrip().find('!') == 0: + continue + atom_name = EncodeAName(tokens[2]) + pair2ver[atom_name] = tokens[0] + pair2ref[atom_name] = tokens[1] + sigma = tokens[3] + epsilon = tokens[4] + pair_styles.add('lj/class2/coul/long') + pair_style_args['lj/class2/coul/long'] = pair_cutoff + pair2style[atom_name] = 'lj/class2/coul/long' + pair2params[atom_name] = (epsilon+' '+sigma) + pair_mixing_style = 'sixthpower tail yes' + #if pair_style_name.find('lj/class2') == 0: + # pair2params[atom_name] = (epsilon+' '+sigma) + # pair_mixing_style = 'sixthpower tail yes' + + + elif (len(tokens) == 6) and (section_name == '#bond_increments'): + if line.lstrip().find('!') == 0: + continue + aorig = [a for a in map(EncodeAName, tokens[2:4])] + delta_q = tokens[4:6] + atom_names = [a for a in aorig] + # swap the order of the atoms? + order_reversed = aorig[0] > aorig[-1] + if order_reversed: + delta_q.reverse() + atom_names.reverse() + bond_name = EncodeInteractionName(atom_names, section_is_auto) + charge_pair_ver[bond_name] = tokens[0] + charge_pair_ref[bond_name] = tokens[1] + charge_pair_priority[bond_name] = \ + (section_is_auto, + DetermineNumericPriority(section_is_auto, + tokens[2:4], + float(charge_pair_ver[bond_name]))) + bond2chargepair[bond_name] = (delta_q[0] + ' ' + delta_q[1]) + + + elif ((len(tokens) > 5) and (section_name == '#quadratic_bond') + and (bond_styles_selected & set(['harmonic','quadratic','quadratic_bond']))): + if line.lstrip().find('!') == 0: + continue + bond_styles.add('harmonic') + atom_names = SortByEnds(map(EncodeAName, tokens[2:4])) + bond_name = EncodeInteractionName(atom_names, section_is_auto) + bond2ver[bond_name] = tokens[0] + bond2ref[bond_name] = tokens[1] + bond2priority[bond_name] = \ + (section_is_auto, + DetermineNumericPriority(section_is_auto, + tokens[2:4], + float(bond2ver[bond_name]))) + r0 = tokens[4] + k = tokens[5] + if not section_is_auto: + bond2r0[bond_name] = r0 + sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') + else: + bond2r0_auto[(atom_names[0], atom_names[1])] = r0 + sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') + bond2style[bond_name] = 'harmonic' + bond2params[bond_name] = (k+' '+r0) + + + elif ((len(tokens) > 6) and (section_name == '#morse_bond') + and (bond_styles_selected & set(['morse','morse_bond']))): + if line.lstrip().find('!') == 0: + continue + bond_styles.add('morse') + atom_names = SortByEnds(map(EncodeAName, tokens[2:4])) + bond_name = EncodeInteractionName(atom_names, section_is_auto) + bond2ver[bond_name] = tokens[0] + bond2ref[bond_name] = tokens[1] + bond2priority[bond_name] = \ + (section_is_auto, + DetermineNumericPriority(section_is_auto, + tokens[2:4], + float(bond2ver[bond_name]))) + r0 = tokens[4] + D = tokens[5] + alpha = tokens[6] + sys.stderr.write('DEBUG: morse: atom_names = '+str(atom_names)+'\n') + if not section_is_auto: + bond2r0[bond_name] = r0 + sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') + else: + bond2r0_auto[(atom_names[0], atom_names[1])] = r0 + sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') + bond2style[bond_name] = 'morse' + bond2params[bond_name] = (D+' '+alpha+' '+r0) + + + + elif ((len(tokens) > 7) and (section_name == '#quartic_bond') + and (bond_styles_selected & set(['class2','quartic','quartic_bond']))): + if line.lstrip().find('!') == 0: + continue + bond_styles.add('class2') + atom_names = SortByEnds(map(EncodeAName, tokens[2:4])) + bond_name = EncodeInteractionName(atom_names, section_is_auto) + bond2ver[bond_name] = tokens[0] + bond2ref[bond_name] = tokens[1] + bond2priority[bond_name] = \ + (section_is_auto, + DetermineNumericPriority(section_is_auto, + tokens[2:4], + float(bond2ver[bond_name]))) + r0 = tokens[4] + if not section_is_auto: + bond2r0[bond_name] = r0 + sys.stderr.write('bond2r0['+bond_name+'] = ' + str(r0) + '\n') + else: + bond2r0_auto[(atom_names[0], atom_names[1])] = r0 + sys.stderr.write('bond2r0_auto['+str(atom_names)+'] = ' + str(r0) + '\n') + K2 = tokens[5] + K3 = tokens[6] + K4 = tokens[7] + bond2style[bond_name] = 'class2' + bond2params[bond_name] = (r0+' '+K2+' '+K3+' '+K4) + + + + + + sys.stderr.write("parsing file pass3: look for (3-body) angle interactions...") + + for iline in range(0, len(lines)): + line = lines[iline] + sys.stderr.write('line=\"' + line.strip() + '\"\n') + tokens = SplitQuotedString(line.strip(), + quotes='', + comment_char='>') + #sys.stderr.write('tokens = ' + str(tokens) + '\n') + if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': + continue + if line.lstrip(' ').find('#') == 0: + #sys.stderr.write('allowed_section_names = ' + + # str(allowed_section_names) + '\n') + if (tokens[0] in allowed_section_names): + section_name = tokens[0] + section_is_auto = tokens[-1].endswith('_auto') + tokens_after_section_name = tokens[1:] + sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') + continue + elif (not tokens[0] in ('#version','#define')): + raise InputError('Error: Line# '+str(iline) +'\n' + ' Unrecognized section name:\n' + ' \"' + tokens[0] + '\"\n') + + + + + + + + elif (len(tokens) > 6) and (section_name == '#quadratic_angle'): + if line.lstrip().find('!') == 0: + continue + atom_names = SortByEnds(map(EncodeAName, tokens[2:5])) + angle_name = EncodeInteractionName(atom_names, section_is_auto) + + angle2ver[angle_name] = tokens[0] + angle2ref[angle_name] = tokens[1] + angle2priority_or[angle_name] = \ + DetermineNumericPriority(section_is_auto, + tokens[2:5], + float(angle2ver[angle_name])) + angle_is_secondary_or[angle_name] = False + angle2priority[angle_name] = \ + (section_is_auto, + angle_is_secondary_or[angle_name], + angle2priority_or[angle_name]) + theta0 = tokens[5] + k = tokens[6] + if not section_is_auto: + angle2theta0_or[angle_name] = theta0 + sys.stderr.write('angle2theta0_or['+angle_name+'] = ' + str(theta0) + '\n') + else: + angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0 + sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n') + if (angle_styles_selected & set(['harmonic', + 'quadratic', + 'quadratic_angle'])): + angle_styles.add('harmonic') + angle2style[angle_name] = 'harmonic' + angle2params[angle_name] = (k+' '+theta0) + elif (angle_styles_selected & set(['class2', + 'quartic', + 'quartic_angle'])): + # Then this is a special case of the class2 angle where + # the (theta-theta0)^3 and (theta-theta0)^4 terms = 0 + angle_styles.add('class2') + angle2style_or[angle_name] = 'class2' + angle2params_or[angle_name] = (theta0+' '+k+' 0 0') + + + + elif ((len(tokens) > 8) and (section_name == '#quartic_angle') + and (angle_styles_selected & set(['class2','quartic','quartic_angle']))): + if line.lstrip().find('!') == 0: + continue + angle_styles.add('class2') + atom_names = SortByEnds(map(EncodeAName, tokens[2:5])) + ang_name_orig = EncodeInteractionName(atom_names, section_is_auto) + version = tokens[0] + reference = tokens[1] + angle2ver_or[ang_name_orig] = version + angle2ref_or[ang_name_orig] = reference + angle2priority_or[ang_name_orig] = \ + DetermineNumericPriority(section_is_auto, + tokens[2:5], + float(angle2ver_or[ang_name_orig])) + angle_is_secondary_or[ang_name_orig] = False + #angle2priority[ang_name_orig] = \ + # (section_is_auto, + # angle_is_secondary_or[ang_name_orig], + # angle2priority_or[ang_name_orig]) + theta0 = tokens[5] + if not section_is_auto: + angle2theta0_or[ang_name_orig] = theta0 + sys.stderr.write('angle2theta0_or['+ang_name_orig+'] = ' + str(theta0) + '\n') + else: + angle2theta0_auto_or[(atom_names[0], atom_names[1], atom_names[2])] = theta0 + sys.stderr.write('angle2theta0_auto_or['+str(atom_names)+'] = ' + str(theta0) + '\n') + K2 = tokens[6] + K3 = tokens[7] + K4 = tokens[8] + angle2style_or[ang_name_orig] = 'class2' + angle2params_or[ang_name_orig] = [theta0, K2, K3, K4] + if not ang_name_orig in angle2class2_bb_or: + angle2class2_bb_or[ang_name_orig] = '0.0' # default value + angle2ver_bb_or[ang_name_orig] = version # default value + angle2ref_bb_or[ang_name_orig] = reference # default value + if not ang_name_orig in angle2class2_ba_or: + angle2class2_ba_or[ang_name_orig] = ['0.0', '0.0'] # default value + angle2ver_ba_or[ang_name_orig] = version # default value + angle2ref_ba_or[ang_name_orig] = reference # default value + + elif ((len(tokens) > 5) and + (section_name in ('#bond-bond', '#bond-angle')) and + (angle_styles_selected & + set(['class2', 'quartic', 'quartic_angle']))): + if line.lstrip().find('!') == 0: + continue + version = tokens[0] + reference = tokens[1] + if line.lstrip().find('!') == 0: + continue + aorig = [a for a in map(EncodeAName, tokens[2:5])] + atom_names = SortByEnds(aorig) + ang_name_orig = EncodeInteractionName(atom_names, section_is_auto) + K = ['', ''] + K[0] = tokens[5] + K[1] = K[0] + if len(tokens) > 6: + K[1] = tokens[6] + order_reversed = aorig[0] > aorig[-1] + if order_reversed: + K.reverse() + if (section_name == '#bond-bond'): + angle2class2_bb_or[ang_name_orig] = K[0] + angle2ver_bb_or[ang_name_orig] = version + angle2ref_bb_or[ang_name_orig] = reference + elif (section_name == '#bond-angle'): + angle2class2_ba_or[ang_name_orig] = [k for k in K] + angle2ver_ba_or[ang_name_orig] = version + angle2ref_ba_or[ang_name_orig] = reference + if not ang_name_orig in angle2params_or: + angle_is_secondary_or[ang_name_orig] = True #only cross terms have been defined so far + angle2params_or[ang_name_orig] = ['0.0', '0.0', '0.0', '0.0'] # default value + angle2ver_or[ang_name_orig] = version + angle2ref_or[ang_name_orig] = reference + angle2priority_or[ang_name_orig] = 0.0 + + + + + + + + + + sys.stderr.write("parsing file pass4: look for dihedrals(torsions) and impropers(out_of_plane)...") + + for iline in range(0, len(lines)): + line = lines[iline] + sys.stderr.write('line=\"' + line.strip() + '\"\n') + tokens = SplitQuotedString(line.strip(), + quotes='', + comment_char='>') + #sys.stderr.write('tokens = ' + str(tokens) + '\n') + if line.lstrip().find('!') == 0 and tokens[0] != '!Ver': + continue + + + if line.lstrip(' ').find('#') == 0: + #sys.stderr.write('allowed_section_names = ' + + # str(allowed_section_names) + '\n') + if (tokens[0] in allowed_section_names): + section_name = tokens[0] + section_is_auto = tokens[-1].endswith('_auto') + tokens_after_section_name = tokens[1:] + sys.stderr.write(' encountered section \"'+tokens[0]+'\"\n') + continue + elif (not tokens[0] in ('#version','#define')): + raise InputError('Error: Line# '+str(iline) +'\n' + ' Unrecognized section name:\n' + ' \"' + tokens[0] + '\"\n') + + + + + elif (len(tokens) > 8) and (section_name == '#torsion_1'): + if line.lstrip().find('!') == 0: + continue + atom_names = SortByEnds(map(EncodeAName, tokens[2:6])) + dihedral_name = EncodeInteractionName(atom_names, section_is_auto) + dihedral2ver[dihedral_name] = tokens[0] + dihedral2ref[dihedral_name] = tokens[1] + dihedral2priority_or[dihedral_name] = \ + DetermineNumericPriority(section_is_auto, + tokens[2:6], + float(dihedral2ver[dihedral_name])) + dihedral_is_secondary_or[dihedral_name] = False + dihedral2priority[dihedral_name] = \ + (section_is_auto, + dihedral_is_secondary_or[dihedral_name], + dihedral2priority_or[dihedral_name]) + K = tokens[6] + n = tokens[7] + d = tokens[8] + + w = '0.0' #ignore: this is only used by the CHARMM force field + + if (dihedral_styles_selected & set(['charmm','torsion_1'])): + dihedral_styles.add('charmm') + dihedral2style[dihedral_name] = 'charmm' + #dihedral2params_or[dihedral_name] = [K,n,d,w] + dihedral2params[dihedral_name] = (K+' '+n+' '+d+' '+w) + elif (dihedral_styles_selected & set(['class2','torsion_3'])): + # Then this is a special case of the class2 angle + # lacking the higher terms in the Fourier series + dihedral_styles.add('class2') + dihedral2style[dihedral_name] = 'class2' + dihedral2params_or[dihedral_name] = [K,d,0,0,0,0] + + + + + elif ((len(tokens) > 7) and (section_name == '#torsion_3') + and (dihedral_styles_selected & set(['class2','torsion_3']))): + if line.lstrip().find('!') == 0: + continue + dihedral_styles.add('class2') + atom_names = SortByEnds(map(EncodeAName, tokens[2:6])) + dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) + version = tokens[0] + reference = tokens[1] + dihedral2priority_or[dih_name_orig] = \ + DetermineNumericPriority(section_is_auto, + tokens[2:6], + float(version)) + dihedral_is_secondary_or[dih_name_orig] = False + #dihedral2priority[dih_name_orig] = \ + # (section_is_auto, + # dihedral_is_secondary_or[dih_name_orig], + # dihedral2priority_or[dih_name_orig]) + V1 = tokens[6] + phi0_1 = tokens[7] + V2 = phi0_2 = V3 = phi0_3 = '0.0' + if len(tokens) > 9: + V2 = tokens[8] + phi0_2 = tokens[9] + if len(tokens) > 11: + V3 = tokens[10] + phi0_3 = tokens[11] + dihedral2style_or[dih_name_orig] = 'class2' + dihedral2ver_or[dih_name_orig] = version + dihedral2ref_or[dih_name_orig] = reference + dihedral2params_or[dih_name_orig] = [V1, phi0_1, V2, phi0_2, V3, phi0_3] + # default values for cross terms: + if not dih_name_orig in dihedral2class2_mbt_or: + dihedral2class2_mbt_or[dih_name_orig] = ['0.0','0.0','0.0'] # default value + dihedral2ver_mbt_or[dih_name_orig] = version + dihedral2ref_mbt_or[dih_name_orig] = reference + if not dih_name_orig in dihedral2class2_ebt_or: + dihedral2class2_ebt_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value + dihedral2ver_ebt_or[dih_name_orig] = version + dihedral2ref_ebt_or[dih_name_orig] = reference + if not dih_name_orig in dihedral2class2_bb13_or: + dihedral2class2_bb13_or[dih_name_orig] = '0.0' # default value + dihedral2ver_bb13_or[dih_name_orig] = version + dihedral2ref_bb13_or[dih_name_orig] = reference + if not dih_name_orig in dihedral2class2_at_or: + dihedral2class2_at_or[dih_name_orig] = [['0.0','0.0','0.0'],['0.0','0.0','0.0']] # default value + dihedral2ver_at_or[dih_name_orig] = version + dihedral2ref_at_or[dih_name_orig] = reference + if not dih_name_orig in dihedral2class2_aat_or: + dihedral2class2_aat_or[dih_name_orig] = '0.0' # default value + dihedral2ver_aat_or[dih_name_orig] = version + dihedral2ref_aat_or[dih_name_orig] = reference + + + + + + elif ((len(tokens) > 6) and (section_name == '#middle_bond-torsion_3') + and (dihedral_styles_selected & set(['class2','torsion_3']))): + if line.lstrip().find('!') == 0: + continue + dihedral_styles.add('class2') + version = tokens[0] + reference = tokens[1] + if line.lstrip().find('!') == 0: + continue + aorig = [a for a in map(EncodeAName, tokens[2:6])] + atom_names = SortByEnds(aorig) + + Fmbt = [tokens[6], '0.0', '0.0'] + if len(tokens) > 7: + Fmbt[1] = tokens[7] + if len(tokens) > 8: + Fmbt[2] = tokens[8] + + dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) + + #sys.stderr.write('DEBUG: (a2,a3) = '+str((a2,a3))+', ' + # ' (b1,b2) = '+str(batoms)+'\n') + dihedral2style[dih_name_orig] = 'class2' + dihedral2class2_mbt_or[dih_name_orig] = [F for F in Fmbt] + dihedral2ver_mbt_or[dih_name_orig] = version + dihedral2ref_mbt_or[dih_name_orig] = reference + if not dih_name_orig in dihedral2params_or: + dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far + dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] + dihedral2ver_or[dih_name_orig] = version + dihedral2ref_or[dih_name_orig] = reference + dihedral2priority_or[dih_name_orig] = 0.0 + + + + + elif ((len(tokens) > 6) and + (section_name in ('#end_bond-torsion_3', + '#bond-bond_1_3')) and + (dihedral_styles_selected & + set(['class2', 'torsion_3']))): + if line.lstrip().find('!') == 0: + continue + dihedral_styles.add('class2') + version = tokens[0] + reference = tokens[1] + if line.lstrip().find('!') == 0: + continue + aorig = [a for a in map(EncodeAName, tokens[2:6])] + atom_names = SortByEnds(aorig) + + dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) + + dihedral2style[dih_name_orig] = 'class2' + if section_name == '#end_bond-torsion_3': + Febt = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] + Febt[0][0] = tokens[6] + if len(tokens) > 7: + Febt[0][1] = tokens[7] + if len(tokens) > 8: + Febt[0][2] = tokens[8] + Febt[1][0] = Febt[0][0] + Febt[1][1] = Febt[0][1] + Febt[1][2] = Febt[0][2] + if len(tokens) > 9: + Febt[1][0] = tokens[9] + if len(tokens) > 10: + Febt[1][1] = tokens[10] + if len(tokens) > 11: + Febt[1][2] = tokens[11] + order_reversed = aorig[0] > aorig[-1] + if order_reversed: + Febt.reverse() + dihedral2class2_ebt_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Febt] #deep copy of Febt[][] + dihedral2ver_ebt_or[dih_name_orig] = version + dihedral2ref_ebt_or[dih_name_orig] = reference + + elif section_name == '#bond-bond_1_3': + Kbb13 = tokens[6] + #dihedral2ver_bb13[dih_name_orig] = version + dihedral2class2_bb13_or[dih_name_orig] = Kbb13 + dihedral2ver_bb13_or[dih_name_orig] = version + dihedral2ref_bb13_or[dih_name_orig] = reference + else: + assert(False) + if not dih_name_orig in dihedral2params_or: + dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far + dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] + dihedral2ver_or[dih_name_orig] = version + dihedral2ref_or[dih_name_orig] = reference + dihedral2priority_or[dih_name_orig] = 0.0 + + + + + + + + + + + elif ((len(tokens) > 6) and + (section_name in ('#angle-torsion_3', + '#angle-angle-torsion_1')) and + (dihedral_styles_selected & + set(['class2', 'torsion_3']))): + if line.lstrip().find('!') == 0: + continue + dihedral_styles.add('class2') + version = tokens[0] + reference = tokens[1] + if line.lstrip().find('!') == 0: + continue + aorig = [a for a in map(EncodeAName, tokens[2:6])] + atom_names = SortByEnds(aorig) + + dih_name_orig = EncodeInteractionName(atom_names, section_is_auto) + + dihedral2style[dih_name_orig] = 'class2' + + if section_name == '#angle-torsion_3': + Fat = [[0.0, 0.0, 0.0], [0.0, 0.0, 0.0]] + Fat[0][0] = tokens[6] + if len(tokens) > 7: + Fat[0][1] = tokens[7] + if len(tokens) > 8: + Fat[0][2] = tokens[8] + Fat[1][0] = Fat[0][0] + Fat[1][1] = Fat[0][1] + Fat[1][2] = Fat[0][2] + if len(tokens) > 9: + Fat[1][0] = tokens[9] + if len(tokens) > 10: + Fat[1][1] = tokens[10] + if len(tokens) > 11: + Fat[1][2] = tokens[11] + order_reversed = aorig[0] > aorig[-1] + if order_reversed: + Fat.reverse() + Fat[0].reverse() + Fat[1].reverse() + dihedral2class2_at_or[dih_name_orig] = [ [F_ij for F_ij in F_i] for F_i in Fat] #deep copy of Fat + dihedral2ver_at_or[dih_name_orig] = version + dihedral2ref_at_or[dih_name_orig] = reference + elif section_name == '#angle-angle-torsion_1': + Kaat = tokens[6] + dihedral2class2_aat_or[dih_name_orig] = Kaat + dihedral2ver_aat_or[dih_name_orig] = version + dihedral2ref_aat_or[dih_name_orig] = reference + else: + assert(False) + + if not dih_name_orig in dihedral2params_or: + dihedral_is_secondary_or[dih_name_orig] = True #only cross terms have been defined so far + dihedral2params_or[dih_name_orig] = ['0.0', '0.0', '0.0', '0.0', '0.0', '0.0'] # default value + dihedral2ver_or[dih_name_orig] = version + dihedral2ref_or[dih_name_orig] = reference + dihedral2priority_or[dih_name_orig] = 0.0 + + + + + + + + + + + elif ((len(tokens) > 8) and (section_name == '#out_of_plane') + and (improper_styles_selected & set(['cvff','out_of_plane']))): + if line.lstrip().find('!') == 0: + continue + improper_styles.add('cvff') + aorig = [a for a in map(EncodeAName, tokens[2:6])] + atom_names,_ignore = OOPImproperNameSort(tokens[2:6]) + improper_name = EncodeInteractionName(atom_names, section_is_auto) + imsym = improper_symmetry_subgraph[improper_name] = 'cenJflipIL' + subgraph2impname['cenJflipIL'].add(improper_name) CONTINUEHERE + improper2ver[imsym][improper_name] = tokens[0] + improper2ref[imsym][improper_name] = tokens[1] + improper2priority_or[imsym][improper_name] = \ + DetermineNumericPriority(section_is_auto, + tokens[2:6], + float(improper2ver[imsym][improper_name])) + improper_is_secondary_or[imsym][imp_name_orig] = False + improper2priority[imsym][improper_name] = \ + (section_is_auto, + improper_is_secondary_or[imsym][imp_name_orig], + improper2priority_or[imsym][improper_name]) + K = tokens[6] + n = tokens[7] + chi0 = tokens[8] + improper2style[imsym][improper_name] = 'cvff' + improper2params[imsym][improper_name] = (Kchi+' '+n+' '+chi0) + #if improper_style_name == 'cvff': + # improper2params[improper_name] = (Kchi+' '+n+' '+chi0) + # improper_symmetry_subgraph[improper_name] = 'cenJswapIL' + + + elif ((len(tokens) > 7) and (section_name == '#wilson_out_of_plane') + and (improper_styles_selected and set(['class2','wilson_out_of_plane']))): + if line.lstrip().find('!') == 0: + continue + improper_styles.add('class2') + sys.stderr.write('tokens = ' + str(tokens) + '\n') + + version = tokens[0] + reference = tokens[1] + aorig = [a for a in map(EncodeAName, tokens[2:6])] + + # To avoid redundancy, it is necessary to order the atoms + # in the interaction so that two equivalent ways of ordering + # the atoms in an improper interaction do not get misinterpreted + # as two different types of improper interactions. So we sort + # the 3 "leaf" atoms surrounding the central "hub" by name. + + atom_names, permutation = Class2ImproperNameSort(tokens[2:6]) + + # This will effect the formula for the energy. + # (specifically the "chi0" parameter) + # When we lookup the various cross-term interactions for that + # same improper interaction, we will be sure to sort them + # in the same way to make sure those interactions are + # associated with the same improper interaction. + + imp_name_orig = EncodeInteractionName(atom_names, section_is_auto) + #improper_symmetry_subgraph_or[improper_name] = 'dihedrals_nosym' (<--no) + imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL' + improper2ver_or[imsym][imp_name_orig] = version + improper2ref_or[imsym][imp_name_orig] = reference + improper2priority_or[imsym][imp_name_orig] = \ + DetermineNumericPriority(section_is_auto, + tokens[2:6], + float(improper2ver_or[imp_name_orig])) + improper_is_secondary_or[imsym][imp_name_orig] = False + #improper2priority[imp_name_orig] = \ + # (section_is_auto, + # improper_is_secondary_or[imp_name_orig], + # improper2priority_or[imp_name_orig]) + K = tokens[6] + chi0 = tokens[7] + + if Parity(permutation) != 0: + # Each time the order of a pair of atoms is swapped in + # the interaction, all 3 of the "X" (chi) angles change sign + # The formula for the ordinary term in the improper + # interaction is Ei = K*((Xijkl + Xkjli + Xljik)/3 - chi0)^2 + # This formula is invariant if we change the sign of all + # Xijkl, Xkjli, Xljik, chi0 + # Hence, we can account for a change in atom order by + # changing the sign of the "chi0" parameter. + # We calculate the "Parity" of the permutation (ie whether + # the permutation has an even or odd number of swaps) + # and multiply chi0 by -1 for each swap. + # It's not clear if this is necessary since in practice + # the "chi0" parameter is usually zero. + + chi0 = str(-1.0*float(chi0)) # same as ('-' + chi0) + + improper2style_or[imsym][imp_name_orig] = 'class2' + improper2params_or[imsym][imp_name_orig] = [K, chi0] + #improper2params[imp_name_orig] = K + ' ' + chi0 + # default values for cross terms: + if not imp_name_orig in improper2class2_aa_or: + improper2class2_aa_or[imsym][imp_name_orig] = '0.0' #(default) + improper2ver_aa_or[imsym][imp_name_orig] = version + improper2ref_aa_or[imsym][imp_name_orig] = reference + # Initially, set all of the angle-angle cross terms to zero + # Start with the first cross term between aorig[0],aorig[1],aorig[2] & aorig[2],aorig[1],aorig[3] + improper2cross[imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0' + # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1]) + improper2cross[imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0' + improper2cross[imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0' + + elif ((len(tokens) > 6) and (section_name == '#angle-angle') + and (improper_styles_selected and set(['class2','wilson_out_of_plane']))): + if line.lstrip().find('!') == 0: + continue + improper_styles.add('class2') + version = tokens[0] + reference = tokens[1] + aorig = [a for a in map(EncodeAName, tokens[2:6])] + atom_names, permutation = Class2ImproperNameSort(tokens[2:6]) + imp_name_orig = EncodeInteractionName(atom_names, section_is_auto) + imsym = improper_symmetry_subgraph_or[imp_name_orig] = 'cenJsortIKL' + improper2ver_aa_or[imsym][imp_name_orig] = version + improper2ref_aa_or[imsym][imp_name_orig] = reference + K = tokens[6] + improper2style_or[imsym][imp_name_orig] = 'class2' + if not imp_name_orig in improper2params_or: + improper_is_secondary_or[imsym][imp_name_orig] = True #only cross terms have been defined so far + improper2params_or[imsym][imp_name_orig] = ['0.0', '0.0'] + improper2ver_or[imsym][imp_name_orig] = version + improper2ref_or[imsym][imp_name_orig] = reference + improper2priority_or[imsym][imp_name_orig] = 0.0 + if not imp_name_orig in improper2cross: + # then initialize all of the cross terms to zero + improper2cross[imp_name_orig][ImCrossTermID([aorig[0],aorig[1],aorig[2],aorig[3]])] = '0.0' + # ...then cyclically permute the 3 "leaf" atoms (aorig[0], aorig[2], aorig[3]) around the "hub" atom (aorig[1]) + improper2cross[imp_name_orig][ImCrossTermID([aorig[2],aorig[1],aorig[3],aorig[0]])] = '0.0' + improper2cross[imp_name_orig][ImCrossTermID([aorig[3],aorig[1],aorig[0],aorig[2]])] = '0.0' + #improper2class2_aa_or[imp_name_orig] = K (not needed) + improper2cross[imp_name_orig][ImCrossTermID(aorig)] = K + + elif (len(tokens) > 0) and (section_name == '#out_of_plane-out_of_plane'): + if line.lstrip().find('!') == 0: + continue + display_OOP_OOP_warning = True + + elif (len(tokens) > 0) and (section_name == '#torsion-torsion_1'): + if line.lstrip().find('!') == 0: + continue + display_torsion_torsion_1_warning = True + + elif section_name == '#templates': + #if line.lstrip().find('!') == 0: + # continue + lines_templates.append(line) + + elif section_name == '#reference': + if line.lstrip().find('!') == 0: + continue + if len(tokens_after_section_name) > 0: + ref_number = int(tokens_after_section_name[0]) + if len(line.strip()) > 0: + lines_references[ref_number].append(line) + + + + """ + --- these next few lines of code appear to be unnecessary. + --- I'll probably delete this code in a later version + elif (len(tokens) > 3) and (section_name == '#hbond_definition'): + hbondID = tokens[1] + if tokens[2] == 'distance': + hbond2distance[hbondID] = tokens[3] + if tokens[2] == 'angle': + hbond2angle[hbondID] = tokens[3] + if tokens[2] == 'donors': + hbond2donors[hbondID] = map(EncodeAName, tokens[2:]) + if tokens[2] == 'acceptors': + hbond2acceptors[hbondID] = map(EncodeAname(),tokens[2:]) + """ + + + if display_OOP_OOP_warning: + lines_warnings.append('###########################################################\n' + '# WARNING\n' + '# ALL \"out-of-plane_out-of_plane\" INTERACTIONS ARE IGNORED.\n' + '# CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n' + '# \"out-of-plane_out-of_plane\" interactions are not yet supported in LAMMPS\n' + '# (...as of 2017-10-13) There is no way that moltemplate can produce\n' + '# LAMMPS compatible parameter files for these interactions.\n' + '###########################################################\n') + + if display_torsion_torsion_1_warning: + lines_warnings.append('###########################################################\n' + '# WARNING\n' + '# ALL \"torsion_torsion_1\" INTERACTIONS ARE IGNORED.\n' + '# CHECK THAT THESE TERMS ARE NEGLEGIBLY SMALL.\n' + '# \"torsion_torsion_1\" interactions are not yet supported in LAMMPS\n' + '# (...as of 2017-10-13) There is no way that moltemplate can produce\n' + '# LAMMPS compatible parameter files for these interactions.\n' + '###########################################################\n') + + + sys.stderr.write(' done.\n' + 'building lookup tables...') + + + + + + + + """ + --- these next few lines of code appear to be unnecessary. + --- I'll probably delete them eventually + if len(hbond2params) > 0: + sys.stdout.write('\n\n write_once("In Settings") {\n') + if hbond_style == 'hbond/dreiding/lj': + for hbondID, angle in hbond2angle: + hbond2params[hbondID] = hbond2distance[hbondID]+' '+hbond2angle[hbondID] ##<--this is not correct + for hbondID, params in hbond2params: + for donor in hbond2donors[hbondID]: + for acceptor in hbond2acceptors[hbondID]: + for hydrogen in hbond2hydrogens[hbondID]: + sys.stdout.write('pair_coeff @atom:'+donor+' @atom:'+acceptor+' '+hbond_style+' @atom:'+hydrogen+' i '+params+'\n') + sys.stdout.write(' } # (DREIDING style H-bond parameters)\n\n\n') + """ + + + + + + + sys.stderr.write(" done.\n") + sys.stderr.write("Trying all combinations of atom types...") + + + + + + + + ##################### POST-PROCESSING ######################## + + + + + + for ang_name_orig in angle2params_or: + + is_auto = (ang_name_orig.find('auto_') == 0) + + atom_names = ExtractANames(ang_name_orig) + + num_angles = 0 + + atom_combos = [set([]), set([]), set([])] + + # We must consider every possible combination of atom types + # which satisfy BOTH angle_equivalences and bond_equivalences. + # ...AND we must consider BOTH regular AND auto equivalences. + # For each combination generate a separate @angle interaction. + # (I fear this will make the resulting .LT file large.) + + # Use different auto equivalence lookup tables for different + # atoms in the interaction. (ie the "center" and "end" atoms) + auto_angle2atom = [auto_angleend2atom, + auto_anglecenter2atom, + auto_angleend2atom] + + for i in range(0, 3): + angle_atom_name = atom_names[i] + sys.stderr.write('DEBUG: angle_atom_name = '+angle_atom_name+'\n') + if not is_auto: + assert(angle_atom_name[-1] != '_') + # assume regular equivalences when looking up atom types + sys.stderr.write('DEBUG: equiv_angle2atom['+angle_atom_name+'] = '+ + str(equiv_angle2atom[angle_atom_name])+'\n') + for a in equiv_angle2atom[angle_atom_name]: + atom_combos[i].add(a) + else: + #assert((angle_atom_name[-1] == '_') or (angle_atom_name[0] == '*')) (<--some exceptions. don't assert this) + + # assume "auto" equivalences when looking up atom types + sys.stderr.write('DEBUG: auto_angle2atom['+str(i)+']['+angle_atom_name+'] = \n' + ' '+str(equiv_angle2atom[i][angle_atom_name])+'\n') + for a in auto_angle2atom[i][angle_atom_name]: + atom_combos[i].add(a) + + found_at_least_one = False + #for a1 in atom_combos[0]: + for a1 in sorted(list(atom_combos[0])): + #for a2 in atom_combos[1]: + for a2 in sorted(list(atom_combos[1])): + #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n') + bond_data1 = LookupBondLength(a1, a2, + atom2equiv_bond, + bond2r0, + atom2auto_bond, + bond2r0_auto) + if bond_data1 == None: # Save time by continuing only if a + continue # bond was defined between a1 and a2 + + #for a3 in atom_combos[2]: + for a3 in sorted(list(atom_combos[2])): + bond_data2 = LookupBondLength(a2, a3, + atom2equiv_bond, + bond2r0, + atom2auto_bond, + bond2r0_auto) + if bond_data2 == None: + continue + + #bond lengths: + r0s = [0.0, 0.0] + #equivalent atom names used to lookup the bonds: + batoms = [['', ''], ['', '']] + #were "auto" equivalences needed to lookup the bond length? + b_is_auto = [False, False] + r0s[0], batoms[0], b_is_auto[0] = bond_data1 + r0s[1], batoms[1], b_is_auto[1] = bond_data2 + order_reversed = aorig[0] > aorig[-1] + if order_reversed: + batoms.reverse() + batoms[0].reverse() + batoms[1].reverse() + b_is_auto.reverse() + ang_name_full = (ang_name_orig + ',' + + EncodeInteractionName(batoms[0], b_is_auto[0]) + ',' + + EncodeInteractionName(batoms[1], b_is_auto[1])) + + + #sys.stderr.write('DEBUG: (a1,a2,a3) = '+str((a1,a2,a3))+', ' + # ' (b11,b12,b21,b22) = '+str(batoms)+'\n') + angle2ref_or[ang_name_full] = reference + angle2style_or[ang_name_full] = 'class2' + theta0_K_params = angle2params_or[ang_name_orig] + angle2params[ang_name_full] = ' '.join(theta0_K_params) + if ang_name_orig in angle2class2_bb_or: + Kbb = angle2class2_bb_or[ang_name_orig] + assert(ang_name_orig in angle2ver_bb_or) + assert(ang_name_orig in angle2ref_bb_or) + else: #(use default values) + Kbb = '0.0' + angle2class2_bb_or[ang_name_orig] = Kbb + angle2ver_bb_or[ang_name_orig] = angle2ver_or[ang_name_orig] + angle2ref_bb_or[ang_name_orig] = angle2ref_or[ang_name_orig] + angle2class2_bb[ang_name_full] = (Kbb+' '+r0s[0]+' '+r0s[1]) + angle2priority_bb = \ + DetermineNumericPriority(is_auto, + batoms[0] + batoms[1], + float(angle2ver_bb_or[ang_name_orig])) + angle2ver_bb[ang_name_full] = angle2ver_bb_or[ang_name_orig] + angle2ref_bb[ang_name_full] = angle2ref_bb_or[ang_name_orig] + + if ang_name_orig in angle2class2_ba_or: + Kba = angle2class2_ba_or[ang_name_orig] + assert(ang_name_orig in angle2ver_ba_or) + assert(ang_name_orig in angle2ref_ba_or) + else: #(use default values) + Kba = ['0.0', '0.0'] + angle2class2_ba_or[ang_name_orig] = Kba + angle2ver_ba_or[ang_name_orig] = angle2ver_or[ang_name_orig] + angle2ref_ba_or[ang_name_orig] = angle2ref_or[ang_name_orig] + angle2class2_ba[ang_name_full] = (Kba[0]+' '+Kba[1]+' '+r0s[0]+' '+r0s[1]) + angle2sym_ba = (Kba[0] == Kba[1]) + angle2priority_ba = \ + DetermineNumericPriority(is_auto, + batoms[0] + batoms[1], + angle2ver_ba_or[ang_name_orig]) + angle2ver_ba[ang_name_full] = angle2ver_ba_or[ang_name_orig] + angle2ref_ba[ang_name_full] = angle2ref_ba_or[ang_name_orig] + + version = max((angle2ver_or[ang_name_orig], + angle2ver_bb_or[ang_name_orig], + angle2ver_ba_or[ang_name_orig])) + angle2ver[ang_name_full] = version + angle2ref[ang_name_full] = angle2ref_or[ang_name_orig] + angle2style[ang_name_full] = 'class2' + angle2priority[ang_name_full] = \ + (is_auto, + angle_is_secondary_or[ang_name_orig], + angle2priority_or[ang_name_orig], + angle2priority_bb, + angle2priority_ba) + + if num_angles < len(angle2params): + sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n') + sys.stderr.write('DEBUG: len(angle2class2_bb) = '+str(len(angle2class2_bb))+'\n') + sys.stderr.write('DEBUG: '+section_name[1:]+' r0 ('+ang_name_full+') = ('+r0s[0]+', '+r0s[1]+')\n') + #sys.stderr.write('DEBUG: len(angle2class2_ba) = '+str(len(angle2class2_ba))+'\n') + num_angles = len(angle2params) + + if ((not angle2sym_ba) + and + (atom_names[0] == atom_names[2])): + raise InputError('Error: Unsupported angle interaction: \"@angle:'+str(ang_name_orig)+'\"\n' + ' This interaction has symmetric atom names:\n' + ', '.join(atom_names)+'\n' + ' and yet it lacks symmetry in the corresponding force field parameters.\n' + ' (If this is not a mistake in the .frc file, then explain\n' + ' why to andrew so he can fix this.)\n') + + + found_at_least_one = True + + + if not found_at_least_one: + lines_warnings.append('# WARNING: Undefined bond length (r0) in angle: ' + + ' '.join(atom_names)+'\n') + # Then we were unable to define cross terms for this interaction + # because at least one of the bond lengths could not be determined. + # This usually occurs because most of the .FRC files which are + # in circulation are incomplete. We have to handle this gracefully. + ang_name_full = (ang_name_orig + ',X,X,X,X,X,X') + version = angle2ver_or[ang_name_orig] + reference = angle2ref_or[ang_name_orig] + angle2ref[ang_name_full] = reference + angle2ver[ang_name_full] = version + angle2style[ang_name_full] = 'class2' + angle2params[ang_name_full] = ' '.join(angle2params_or[ang_name_orig]) + # substitute zeros for all the cross term interactions + angle2priority[ang_name_full] = angle2priority_or[ang_name_orig] + angle2class2_bb[ang_name_full] = '0.0 1.0 1.0' + angle2ref_bb[ang_name_full] = reference + angle2ver_bb[ang_name_full] = version + angle2class2_ba[ang_name_full] = '0.0 0.0 1.0 1.0' + angle2ref_ba[ang_name_full] = reference + angle2ver_ba[ang_name_full] = version + #sys.stderr.write('bond_names = ' + str(bond_names) + '\n') + + + + + + ############ POST-PROCESSING DIHEDRALS ########### + + + + for dih_name_orig in dihedral2params_or: + #assert(dih_name_orig in dihedral2class2_mbt_or) + #assert(dih_name_orig in dihedral2class2_ebt_or) + #assert(dih_name_orig in dihedral2class2_bb13_or) + #assert(dih_name_orig in dihedral2class2_at_or) + #assert(dih_name_orig in dihedral2class2_aat_or) + + is_auto = (dih_name_orig.find('auto_') == 0) + + atom_names = ExtractANames(dih_name_orig) + + num_dihedrals = 0 + + atom_combos = [set([]), set([]), set([]), set([])] + + # We must consider every possible combination of atom types + # which satisfy all three: + # dihedral_equivalences + # bond_equivalences + # angle_equivalences + # ...AND we must consider BOTH regular AND auto equivalences. + # For each combination generate a separate @dihedral interaction. + # (I fear this will make the resulting .LT file large.) + + # Use different auto equivalence lookup tables for different + # atoms in the interaction. (ie the "center" and "end" atoms) + auto_dihedral2atom = [auto_dihedralend2atom, + auto_dihedralcenter2atom, + auto_dihedralcenter2atom, + auto_dihedralend2atom] + + for i in range(0, 4): + dihedral_atom_name = atom_names[i] + sys.stderr.write('DEBUG: dihedral_atom_name = '+dihedral_atom_name+'\n') + if not is_auto: + assert(dihedral_atom_name[-1] != '_') + # assume regular equivalences when looking up atom types + sys.stderr.write('DEBUG: equiv_dihedral2atom['+dihedral_atom_name+'] = '+ + str(equiv_dihedral2atom[dihedral_atom_name])+'\n') + for a in equiv_dihedral2atom[dihedral_atom_name]: + atom_combos[i].add(a) + else: + assert((dihedral_atom_name[-1] == '_') or (ange_atom_name[0] == '*')) + # assume "auto" equivalences when looking up atom types + sys.stderr.write('DEBUG: auto_dihedral2atom['+str(i)+']['+dihedral_atom_name+'] = \n' + ' '+str(equiv_dihedral2atom[i][dihedral_atom_name])+'\n') + for a in auto_dihedral2atom[i][dihedral_atom_name]: + atom_combos[i].add(a) + + found_at_least_one = False + + #for a1 in atom_combos[0]: + for a1 in sorted(list(atom_combos[0])): + + #for a2 in atom_combos[1]: + for a2 in sorted(list(atom_combos[1])): + + #sys.stderr.write('atom2auto_bond = '+str(atom2auto_bond)+'\n') + bond_data12 = LookupBondLength(a1, a2, + atom2equiv_bond, + bond2r0, + atom2auto_bond, + bond2r0_auto) + if bond_data12 == None: + # Save time by only continuing if a bond was + # found between a1 and a2 + continue + #for a3 in atom_combos[2]: + for a3 in sorted(list(atom_combos[2])): + bond_data23 = LookupBondLength(a2, a3, + atom2equiv_bond, + bond2r0, + atom2auto_bond, + bond2r0_auto) + if bond_data23 == None: + # Save time by only continuing if a bond was + # found between a2 and a3 + continue + + angle_data123 = LookupBondAngle(a1, a2, a3, + atom2equiv_angle, + angle2theta0_or, + [atom2auto_angleend, + atom2auto_anglecenter, + atom2auto_anglecenter], + angle2theta0_auto_or) + if angle_data123 == None: + # Save time by only continuing if an angle was + # found between a1, a2, a3 + continue + + + #for a4 in atom_combos[3]: + for a4 in sorted(list(atom_combos[3])): + bond_data34 = LookupBondLength(a3, a4, + atom2equiv_bond, + bond2r0, + atom2auto_bond, + bond2r0_auto) + if bond_data34 == None: + # Save time by only continuing if a bond was + # found between a3 and a4 + continue + + #rest bond lengths: + r0s = [0.0, 0.0, 0,0] + #equivalent atom names used to lookup the bonds: + batoms = [['', ''], ['', ''], ['','']] + #are these bond interactions "auto" interactions? + #were "auto" equivalences needed to lookup the bond length? + b_is_auto = [False, False, False] + r0s[0], batoms[0], b_is_auto[0] = bond_data12 + r0s[1], batoms[1], b_is_auto[1] = bond_data23 + r0s[2], batoms[2], b_is_auto[2] = bond_data34 + + angle_data234 = LookupBondAngle(a2, a3, a4, + atom2equiv_angle, + angle2theta0_or, + [atom2auto_angleend, + atom2auto_anglecenter, + atom2auto_anglecenter], + angle2theta0_auto_or) + if angle_data234 == None: + # Save time by only continuing if an angle was + # found between a2, a3, a4 + continue + + #rest angles: + theta0s = [0.0, 0.0] + #equivalent atom names used to lookup angles: + aatoms = [['', '',''], ['', '','']] + #were "auto" equivalences needed to lookup the bond-angle? + a_is_auto = [False, False] + theta0s[0], aatoms[0], a_is_auto[0] = angle_data123 + theta0s[1], aatoms[1], a_is_auto[1] = angle_data234 + order_reversed = aorig[0] > aorig[-1] + if order_reversed: + batoms.reverse() + batoms[0].reverse() + batoms[1].reverse() + batoms[2].reverse() + b_is_auto.reverse() + theta0s.reverse() + aatoms.reverse() + aatoms[0].reverse() + aatoms[1].reverse() + a_is_auto.reverse() + + #if is_auto: + dih_name_full = (dih_name_orig + ',' + + EncodeInteractionName(batoms[0], b_is_auto[0]) + ',' + + EncodeInteractionName(batoms[1], b_is_auto[1]) + ',' + + EncodeInteractionName(batoms[2], b_is_auto[2]) + ',' + + EncodeInteractionName(aatoms[0], a_is_auto[0]) + ',' + + EncodeInteractionName(aatoms[1], a_is_auto[1])) + #else: + # assert(batoms[0][1] == batoms[1][0]) + # assert(batoms[1][1] == batoms[2][0]) + # assert(aatoms[0][1] == aatoms[1][0]) + # assert(aatoms[0][2] == aatoms[1][1]) + # dih_name_full = dih_name_orig + ',' + \ + # EncodeInteractionName([batoms[0][0], batoms[0][1] + # batoms[2][0], batoms[2][1], + # aatoms[0][0], aatoms[0][1], + # aatoms[0][2], aatoms[1][0]], + # False) + + ########### Fourier terms ########### + #if dih_name_orig in dihedral2param_or: + V_phi0_params = dihedral2params_or[dih_name_orig] + dihedral2params[dih_name_full] = ' '.join(V_phi0_params) + #else: + # dihedral2params[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0' + + ########### "mbt", "ebt", and "aat" terms ########### + # "mbt" terms: + if dih_name_orig in dihedral2class2_mbt_or: + Fmbt = dihedral2class2_mbt_or[dih_name_orig] + else: + Fmbt = ['0.0', '0.0', '0.0'] + dihedral2class2_mbt_or[dih_name_orig] = Fmbt + dihedral2ver_mbt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] + dihedral2ref_mbt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] + dihedral2class2_mbt[dih_name_full] = \ + (Fmbt[0]+' '+Fmbt[1]+' '+Fmbt[2]+' '+r0s[1]) + dihedral2priority_mbt = \ + DetermineNumericPriority(is_auto, + batoms[1], + float(dihedral2ver_mbt_or[dih_name_orig])) + dihedral2ver_mbt[dih_name_full] = dihedral2ver_mbt_or[dih_name_orig] + dihedral2ref_mbt[dih_name_full] = dihedral2ref_mbt_or[dih_name_orig] + + # "ebt" terms: + if dih_name_orig in dihedral2class2_ebt_or: + Febt = dihedral2class2_ebt_or[dih_name_orig] + dihedral2sym_ebt = ((Febt[0][0] == Febt[1][0]) and + (Febt[0][1] == Febt[1][1]) and + (Febt[0][2] == Febt[1][2])) + #and (r0s[0] == r0s[2])) + else: + Febt = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']] + dihedral2class2_ebt_or[dih_name_orig] = Febt + dihedral2ver_ebt_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] + dihedral2ref_ebt_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] + dihedral2sym_ebt = True + dihedral2class2_ebt[dih_name_full]= (Febt[0][0] + ' ' + + Febt[0][1] + ' ' + + Febt[0][2] + ' ' + + Febt[1][0] + ' ' + + Febt[1][1] + ' ' + + Febt[1][2] + ' ' + + r0s[0]+' '+r0s[2]) + + dihedral2priority_ebt = \ + DetermineNumericPriority(is_auto, + batoms[0] + batoms[2], + float(dihedral2ver_ebt_or[dih_name_orig])) + dihedral2ver_ebt[dih_name_full] = dihedral2ver_ebt_or[dih_name_orig] + dihedral2ref_ebt[dih_name_full] = dihedral2ref_ebt_or[dih_name_orig] + + #(Note: large atom_priority number <==> low priority + # Only one of the atom priority numbers should be > 0) + + # "bb13" terms: + if dih_name_orig in dihedral2class2_bb13_or: + Kbb13 = dihedral2class2_bb13_or[dih_name_orig] + #dihedral2sym_bb13 = (r0s[0] == r0s[2]) + dihedral2sym_bb13 = True + else: + Kbb13 = '0.0' + dihedral2class2_bb13_or[dih_name_orig] = Kbb13 + dihedral2ver_bb13_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] + dihedral2ref_bb13_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] + dihedral2sym_bb13 = True + + dihedral2class2_bb13[dih_name_full] = (Kbb13+' '+r0s[0]+' '+r0s[2]) + dihedral2priority_bb13 = \ + DetermineNumericPriority(is_auto, + batoms[0] + batoms[2], + float(dihedral2ver_bb13_or[dih_name_orig])) + dihedral2ver_bb13[dih_name_full] = dihedral2ver_bb13_or[dih_name_orig] + dihedral2ref_bb13[dih_name_full] = dihedral2ref_bb13_or[dih_name_orig] + + + ########### "at" and "aat" terms ########### + # "at" terms: + if dih_name_orig in dihedral2class2_at_or: + Fat = dihedral2class2_at_or[dih_name_orig] + dihedral2sym_at = ((Fat[0][0] == Fat[1][0]) and + (Fat[0][1] == Fat[1][1]) and + (Fat[0][2] == Fat[1][2])) + #and (theta0[0] == theta0[1])) + else: + Fat = [['0.0','0.0','0.0'], ['0.0','0.0','0.0']] + dihedral2class2_at_or[dih_name_orig] = Fat + dihedral2ver_at_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] + dihedral2ref_at_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] + dihedral2sym_at = True + dihedral2class2_at[dih_name_full] = \ + (Fat[0][0] + ' ' + + Fat[0][1] + ' ' + + Fat[0][2] + ' ' + + Fat[1][0] + ' ' + + Fat[1][1] + ' ' + + Fat[1][2] + ' ' + + theta0s[0] + ' ' + + theta0s[1]) + dihedral2priority_at = \ + DetermineNumericPriority(is_auto, + aatoms[0] + aatoms[1], + float(dihedral2ver_at_or[dih_name_orig])) + dihedral2ver_at[dih_name_full] = dihedral2ver_at_or[dih_name_orig] + dihedral2ref_at[dih_name_full] = dihedral2ref_at_or[dih_name_orig] + + + # "aat" terms: + if dih_name_orig in dihedral2class2_aat_or: + Kaat = dihedral2class2_aat_or[dih_name_orig] + #dihedral2sym_aat = (theta0[0] == theta0[1]) + dihedral2sym_aat = True + else: + Kaat = '0.0' + dihedral2class2_aat_or[dih_name_orig] = Kaat + dihedral2ver_aat_or[dih_name_orig] = dihedral2ver_or[dih_name_orig] + dihedral2ref_aat_or[dih_name_orig] = dihedral2ref_or[dih_name_orig] + dihedral2sym_aat = True + dihedral2class2_aat[dih_name_full] = \ + (Kaat+' '+theta0s[0]+' '+theta0s[1]) + dihedral2priority_aat = \ + DetermineNumericPriority(is_auto, + aatoms[0] + aatoms[1], + float(dihedral2ver_aat_or[dih_name_orig])) + dihedral2ver_aat[dih_name_full] = dihedral2ver_aat_or[dih_name_orig] + dihedral2ref_aat[dih_name_full] = dihedral2ref_aat_or[dih_name_orig] + + if len(dihedral2params) > num_dihedrals: + sys.stderr.write('DEBUG: dihedral['+dih_name_full+']:\n' + '(r12,r23,r34) = (' + +r0s[0]+','+r0s[1]+','+r0s[2]+') \n' + '(theta123,theta234) = (' + +theta0s[0]+','+theta0s[1]+') \n') + sys.stderr.write('DEBUG: num_dihedrals = len(dihedral2params) = ' + +str(len(dihedral2params))+'\n') + version = max((dihedral2ver_or[dih_name_orig], + dihedral2ver_mbt_or[dih_name_orig], + dihedral2ver_ebt_or[dih_name_orig], + dihedral2ver_bb13_or[dih_name_orig], + dihedral2ver_at_or[dih_name_orig], + dihedral2ver_aat_or[dih_name_orig])) + + dihedral2style[dih_name_full] = 'class2' + dihedral2ver[dih_name_full] = version + dihedral2ref[dih_name_full] = dihedral2ref_or[dih_name_orig] + dihedral2priority[dih_name_full] = \ + (is_auto, + dihedral_is_secondary_or[dih_name_orig], + dihedral2priority_or[dih_name_orig], + dihedral2priority_mbt, + dihedral2priority_ebt, + dihedral2priority_bb13, + dihedral2priority_at, + dihedral2priority_aat) + + num_dihedrals = len(dihedral2params) + + if ((not (dihedral2sym_ebt and + #dihedral2sym_mbt and + # (note: symmetry doesn't make sense for mbt) + dihedral2sym_at and + dihedral2sym_aat and + dihedral2sym_bb13)) + and + ((atom_names[0] == atom_names[3]) and + (atom_names[1] == atom_names[2]))): + raise InputError('Error: Unsupported dihedral interaction: \"@dihedral:'+str(dih_name_orig)+'\"\n' + ' This interaction has symmetric atom names:\n'+ + ', '.join(atom_names)+'\n'+ + ' and yet it lacks symmetry in the corresponding force field parameters.\n'+ + ' (If this is not a mistake in the .frc file, then explain\n'+ + ' why to andrew so he can fix this.)\n') + + found_at_least_one = True + + + #sys.stderr.write('DEBUG: number of interactions = '+str(len(dihedral2class2_bb))+'\n') + if not found_at_least_one: + lines_warnings.append('# WARNING: Undefined bond length (r0) or rest angle (theta0) in dihedral: ' + + #'# the dihedral interaction between: ' + + ' '.join(atom_names)+'\n') + # Then we were unable to define cross terms for this interaction because + # at least one of the bond lengths or bond angles could not be determined. + # This usually occurs because most of the .FRC files which are + # in circulation are incomplete. We have to handle this gracefully. + dih_name_full = (dih_name_orig + ',X,X,X,X,X,X,X,X,X,X,X,X') + reference = dihedral2ref_or[dih_name_orig] + version = dihedral2ver_or[dih_name_orig] + dihedral2ref[dih_name_full] = reference + dihedral2ver[dih_name_full] = version + dihedral2style[dih_name_full] = 'class2' + dihedral2priority[dih_name_full] = dihedral2priority_or[dih_name_orig] + dihedral2params[dih_name_full] = ' '.join(dihedral2params_or[dih_name_orig]) + # substitute zeros for all the cross term interactions + + dihedral2class2_mbt[dih_name_full] = '0.0 0.0 0.0 1.0' + dihedral2ref_mbt[dih_name_full] = reference + dihedral2ver_mbt[dih_name_full] = version + + dihedral2class2_ebt[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 1.0 1.0' + dihedral2ref_ebt[dih_name_full] = reference + dihedral2ver_ebt[dih_name_full] = version + + dihedral2class2_bb13[dih_name_full] = '0.0 1.0 1.0' + dihedral2ref_bb13[dih_name_full] = reference + dihedral2ver_bb13[dih_name_full] = version + + dihedral2class2_at[dih_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0 120.0 120.0' + dihedral2ref_at[dih_name_full] = reference + dihedral2ver_at[dih_name_full] = version + + dihedral2class2_aat[dih_name_full] = '0.0 120.0 120.0' + dihedral2ref_aat[dih_name_full] = reference + dihedral2ver_aat[dih_name_full] = version + + + + + + + + + ############ POST-PROCESSING IMPROPERS ########### + + + + + imsym = 'cenJsortIKL' + for imp_name_orig in improper2cross[imsym]: + + if improper2style_or[imsym][imp_name_orig] != 'class2': + continue + + assert(imp_name_orig in improper2params_or[imsym]) + assert(imp_name_orig in improper2class2_aa_or[imsym]) + + is_auto = (imp_name_orig.find('auto') == 0) + + atom_names = ExtractANames(imp_name_orig) + + num_impropers = 0 + + atom_combos = [set([]), set([]), set([]), set([])] + + # We must consider every possible combination of atom types + # which satisfy both: + # improper_equivalences + # angle_equivalences + # ...AND we must consider BOTH regular AND auto equivalences. + # For each combination generate a separate @improper interaction. + # (I fear this will make the resulting .LT file large.) + + # Use different auto equivalence lookup tables for different + # atoms in the interaction. (ie the "center" and "end" atoms) + + auto_improper2atom = [auto_improperend2atom, + auto_impropercenter2atom, + auto_improperend2atom, + auto_improperend2atom] + + for i in range(0, 4): + improper_atom_name = atom_names[i] + sys.stderr.write('DEBUG: improper_atom_name = '+improper_atom_name+'\n') + if not is_auto: + assert(improper_atom_name[-1] != '_') + # assume regular equivalences when looking up atom types + sys.stderr.write('DEBUG: equiv_improper2atom['+improper_atom_name+'] = '+ + str(equiv_improper2atom[improper_atom_name])+'\n') + for a in equiv_improper2atom[improper_atom_name]: + atom_combos[i].add(a) + else: + assert((improper_atom_name[-1] == '_') or (improper_atom_name[0] == 'X')) + # assume "auto" equivalences when looking up atom types + sys.stderr.write('DEBUG: auto_improper2atom['+str(i)+']['+improper_atom_name+'] = \n' + ' '+str(auto_improper2atom[i][improper_atom_name])+'\n') + for a in auto_improper2atom[i][improper_atom_name]: + atom_combos[i].add(a) + + is_auto = IsAutoInteraction(imp_name_orig) # is this an "auto" interaction? + + atom_names = ExtractANames(imp_name_orig) # names of all 4 atoms + lnames = [atom_names[0], atom_names[2], atom_names[3]] # names of "leaf" atoms + + #M1 = improper2cross[imp_name_orig][ 2 ] + #M2 = improper2cross[imp_name_orig][ 0 ] + #M3 = improper2cross[imp_name_orig][ 3 ] + + #try: + M1 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[0], + atom_names[1], + atom_names[2], + atom_names[3]])] + #except KeyError: + # M1 = '0.0' + + #try: + M2 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[2], + atom_names[1], + atom_names[0], + atom_names[3]])] + #except KeyError: + # M2 = '0.0' + + #try: + M3 = improper2cross[imp_name_orig][ImCrossTermID([atom_names[0], + atom_names[1], + atom_names[3], + atom_names[2]])] + #except KeyError: + # M3 = '0.0' + + + + + + + # ###### Symmetry: ###### + # Unfortunately, it's time to wade into the messy issue of symmetry. + # We desire a way to detect whether an improper interaction + # between 4 atoms is invariant with respect to atom reordering + # of the 3 peripheral "leaf" atoms which surround the central atom. + # In principle, any rearrangement of atoms would require a separate + # class2 improper interaction. However, in some cases, when the + # parameters for these rearrangements are symmetric, we can detect + # that and warn moltemplate that it is not necessary to generate new + # improper interactions for every conceivable permutation of these + # atoms. Figuring out when it is safe to do that is a headache. + # (...but it's necessary. Otherwise each junction in the molecule + # will generate 3*2*1=6 improper interactions which are usually + # redundant. This will slow down the simulation significantly + # and may make it difficult to compare the resulting LAMMPS + # input files with those generated by other tools like msi2lmp.) + # + # To make this easier, I store the parameters in arrays which + # are arranged in a more symmetric way + M = [0.0, 0.0, 0.0] + theta0 = [0.0, 0.0, 0.0] + # noti3[i] = the sorted tuple of integers from the + # set {0,1,2} which remain after deleting i + noti3 = ((1,2), (0,2), (0,1)) + i_neigh = [ ([0,2,3][ noti3[i][0] ], # neighbor leaves of ith leaf + [0,2,3][ noti3[i][1] ]) for i in range(0,3)] + for i in range(0, 3): + # You will notice the pattern "[0,2,3][i]" appears often in the + # code below because for class 2 force-fields, the second atom + # (with index 1) is the central atom ("hub" atom), and the three + # that surround it ("leaf" atoms) have indices 0,2,3. I want + # to skip over the central atoms and loop over the leaf atoms + imTermID = ImCrossTermID([atom_names[ i_neigh[i][0] ], + atom_names[ 1 ], + atom_names[ [0,2,3][i] ], + atom_names[ i_neigh[i][1] ]]) + M[i] = float(improper2cross[imp_name_orig][imTermID]) + ##i_leaf = [0,2,3][i] + ##M[i] = float(improper2cross[imp_name_orig][ i_leaf ]) + #angle_name_l = SortByEnds([atom_names[i_neigh[i][0]], + # atom_names[ 1 ], + # atom_names[i_neigh[i][1]]]) + #angle_name = EncodeInteractionName(angle_name_l, is_auto) + #theta0[i] = float(angle2theta0_or[angle_name]) + + for i in range(0, 3): + if (M[ noti3[i][0] ] == M[ noti3[i][1] ]): + #and (theta0[ noti3[i][0] ] == theta0[ noti3[i][1] ])): + # Then it is safe to swap the order of these two atoms in + # the list of atoms when looking up force-field parameters + improper2sym[imp_name_orig].add(i_neigh[i][0]) + improper2sym[imp_name_orig].add(i_neigh[i][1]) + # Later, I can use these to decide whether or not I need to + # change the default script with symmetry rules. (I'm hoping + # that "cenJsortIKL.py" should work in most cases.) + # CONTINUEHERE: FIGURE OUT WHETHER TO WORRY ABOUT improper2sym + else: + if atom_names[i_neigh[i][0]] == atom_names[i_neigh[i][1]]: + raise InputError('Error: Unsupported improper interaction: \"@improper:'+str(imp_name_orig)+'\"\n' + ' This interaction has matching atom aliases:\n' + ' (@atom:'+str(atom_names[i_neigh[i][0]])+ + ', @atom:'+str(atom_names[i_neigh[i][1]])+')\n' + ' and yet it lacks symmetry in the corresponding force field parameters.\n' + ' (If this is not a mistake in the .frc file, then ask andrew to\n' + ' fix this limitation.)\n') + + + found_at_least_one = False + for a1 in sorted(list(atom_combos[0])): + for a2 in sorted(list(atom_combos[1])): + sys.stderr.write('DEBUG: improper '+imp_name_orig+' substitutions: '+a1+','+a2+',...\n') + for a3 in sorted(list(atom_combos[2])): + #(Note: sorting "atom_combos" makes it faster and easier + # to follow the loop's progress. This nested loop can be very slow.) + theta0s = ['0.0', '0.0', '0.0'] + aatoms = [['', '',''], ['', '',''], ['', '', '']] + #were "auto" equivalences needed to lookup the bond-angle? + a_is_auto = [False, False, False] + # Collect information from the different terms in a class2 improper: + # http://lammps.sandia.gov/doc/improper_class2.html + + # Loop over the neighbors of the central atom in each improper + # interaction and collect all the Mi and Ti parameters. Collect + # them in the order they appear in the formula for the Eaa + # term as it appears in the documentation for improper_style class2: + # + # http://lammps.sandia.gov/doc/improper_class2.html + # + # Eaa = M1 (Tijk - T0)(Tkjl - T2) + #common leaf node: k (index 2) + # M2 (Tijk - T0)(Tijl - T1) + #common leaf node: i (index 0) + # M3 (Tijl - T1)(Tkjl - T2) #common leaf node: l (index 3) + # (I'm trying to match the variable names used in this web page + # I wish the author had chosen the M1,M2,M3, T1,T2,T3 order in more + # symmetric way, or at least in a way that makes more sense to me.) + + #angle_name_l = SortByEnds([atom_names[0], atom_names[1], atom_names[2]]) + #angle_name = EncodeInteractionName(angle_name_l, is_auto) + #theta01 = angle2theta0_or[angle_name] + angle_data = LookupBondAngle(a1, a2, a3, + atom2equiv_angle, + angle2theta0_or, + [atom2auto_improperend, + atom2auto_impropercenter, + atom2auto_improperend], + angle2theta0_auto_or) + if angle_data == None: + # Save time by only continuing if an angle was + # found between a1, a2, a3 + continue + theta0s[0], aatoms[0], a_is_auto[0] = angle_data + + + for a4 in sorted(list(atom_combos[3])): + theta0s[1] = theta0s[2] = '0.0' + aatoms[1] = aatoms[2] = ['', '',''] + + #angle_name_l = SortByEnds(aatoms[0]) + #angle_name = EncodeInteractionName(angle_name_l[0], is_auto) + + #theta02 = angle2theta0_or[angle_name] + angle_data = LookupBondAngle(a1, a2, a4, + atom2equiv_angle, + angle2theta0_or, + [atom2auto_improperend, + atom2auto_impropercenter, + atom2auto_improperend], + angle2theta0_auto_or) + if angle_data == None: + # Save time by only continuing if an angle was + # found between a1, a2, a4 + continue + theta0s[1], aatoms[1], a_is_auto[1] = angle_data + + #angle_name_l = SortByEnds(aatoms[1]) + #angle_name = EncodeInteractionName(angle_name_l, is_auto) + + + #theta03 = angle2theta0_or[angle_name] + angle_data = LookupBondAngle(a3, a2, a4, + atom2equiv_angle, + angle2theta0_or, + [atom2auto_improperend, + atom2auto_impropercenter, + atom2auto_improperend], + angle2theta0_auto_or) + if angle_data == None: + # Save time by only continuing if an angle was + # found between a3, a2, a4 + continue + theta0s[2], aatoms[2], a_is_auto[2] = angle_data + + + # The following asserts checks that the two theta0s + # are defined whenever the corresponding M is defined. + # (Note: The order is LAMMPS-implementation specific. + # See http://lammps.sandia.gov/doc/improper_class2.html) + assert((float(theta0s[0]) != 0) or (float(M1) == 0)) + assert((float(theta0s[2]) != 0) or (float(M1) == 0)) + assert((float(theta0s[0]) != 0) or (float(M2) == 0)) + assert((float(theta0s[1]) != 0) or (float(M2) == 0)) + assert((float(theta0s[1]) != 0) or (float(M3) == 0)) + assert((float(theta0s[2]) != 0) or (float(M3) == 0)) + + #angle_name_l = SortByEnds(aatoms[2]) + #angle_name = EncodeInteractionName(angle_name_l, is_auto) + + + imp_name_full = (imp_name_orig + ',' + + EncodeInteractionName(aatoms[0], a_is_auto[0]) + ',' + + EncodeInteractionName(aatoms[1], a_is_auto[1]) + ',' + + EncodeInteractionName(aatoms[2], a_is_auto[2])) + + #if imp_name_orig in improper2params_or[imsym][imp_name_orig]: + improper2params[imsym][imp_name_full] = ' '.join(improper2params_or[imsym][imp_name_orig]) + #else: + # improper2params[imsym][imp_name_full] = '0.0 0.0' + + #if imp_name_orig in improper2cross: + improper2class2_aa[imsym][imp_name_full] = \ + (str(M1)+' '+str(M2)+' '+str(M3)+' '+ + str(theta0s[0])+' '+str(theta0s[1])+' '+str(theta0s[2])) + #else: + # improper2class2_aa[imsym][imp_name_full] = '0.0 0.0 0.0 0.0 0.0 0.0' + # improper2ver_aa_or[imsym][imp_name_orig] = improper2ver_or[imsym][imp_name_orig] + # improper2ref_aa_or[imsym][imp_name_orig] = improper2ref_or[imsym][imp_name_orig] + + improper2priority_aa = \ + DetermineNumericPriority(is_auto, + aatoms[0] + aatoms[1] + aatoms[2], + float(improper2ver_aa_or[imsym][imp_name_orig])) + improper2ver_aa[imsym][imp_name_full] = improper2ver_aa_or[imsym][imp_name_orig] + improper2ref_aa[imsym][imp_name_full] = improper2ref_aa_or[imsym][imp_name_orig] + + + version = max((improper2ver_or[imsym][imp_name_orig], + improper2ver_aa_or[imsym][imp_name_orig])) + improper2style[imsym][imp_name_full] = 'class2' + improper2ref[imsym][imp_name_full] = improper2ref_or[imsym][imp_name_orig] + improper2ver[imsym][imp_name_full] = version + improper2priority[imsym][imp_name_full] = \ + (is_auto, + improper_is_secondary_or[imsym][imp_name_orig], + improper2priority_or[imsym][imp_name_orig], + improper2priority_aa) + + if len(improper2params) > num_impropers: + sys.stderr.write('DEBUG: improper['+imp_name_full+']:\n' + 'theta0 = (' + +theta0s[0]+','+theta0s[1]+','+theta0s[2]+')\n') + sys.stderr.write('DEBUG: num_impropers = len(improper2params) = ' + +str(len(improper2params))+'\n') + num_impropers = len(improper2params) + + + found_at_least_one = True + + + if not found_at_least_one: + lines_warnings.append('# WARNING: Undefined rest angle (theta0) in improper: ' + + #'# the improper interaction between: ' + + ' '.join(atom_names)+'\n') + # Then we were unable to define cross terms for this interaction because + # at least one of the equilibrium rest angles could not be determined. + # This usually occurs because most of the .FRC files which are + # in circulation are incomplete. We have to handle this gracefully. + imp_name_full = (imp_name_orig + ',X,X,X,X,X,X,X,X,X') + reference = improper2ref_or[imsym][imp_name_orig] + version = improper2ver_or[imsym][imp_name_orig] + improper2ref[imsym][imp_name_full] = reference + improper2ver[imsym][imp_name_full] = version + improper2params[imsym][imp_name_full] = ' '.join(improper2params_or[imp_name_orig]) + CONTINUEHERE + improper2style[imp_name_full] = 'class2' + improper2priority[imp_name_full] = improper2priority_or[imp_name_orig] + # substitute zeros for the cross term interactions + improper2class2_aa[imp_name_full] = '0.0 0.0 0.0 120.0 120.0 120.0' + improper2ref_aa[imp_name_full] = reference + improper2ver_aa[imp_name_full] = version + + + + + + sys.stderr.write("done\n") + sys.stderr.write("Converting to moltemplate format...\n") + + + + + + ##################### BEGIN WRITING FILE ##################### + + + + + + sys.stdout.write("# This file was generated automatically using:\n") + sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n") + sys.stdout.write("\n\n") + sys.stdout.write(ffname + " {\n\n") + + sys.stdout.write("\n" + " # AtomType Mass # \"Description\" (version, reference)\n\n") + sys.stdout.write(" write_once(\"Data Masses\") {\n") + for atype in atom2mass: + sys.stdout.write(" @atom:" + atype + " " + str(atom2mass[atype])) + sys.stdout.write(" # ") + if atype in atom2element: + sys.stdout.write(atom2element[atype] + ", ") + #sys.stdout.write(atom2descr[atype]) + sys.stdout.write("\"" + atom2descr[atype] + "\"") + sys.stdout.write(" (") + if atype in atom2numbonds: + sys.stdout.write("nbonds="+str(atom2numbonds[atype])+", ") + sys.stdout.write("ver=" + atom2ver[atype] + + ", ref=" + atom2ref[atype]) + sys.stdout.write(")\n") + sys.stdout.write(" } #(end of atom masses)\n\n\n") + + + + + + + + + + + + + sys.stdout.write(" # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ----------\n" + " # Each type of atom has a separate ID used for looking up bond parameters\n" + " # and a separate ID for looking up 3-body angle interaction parameters\n" + " # and a separate ID for looking up 4-body dihedral interaction parameters\n" + " # and a separate ID for looking up 4-body improper interaction parameters\n" + #" # (This is because there are several different types of sp3 carbon atoms\n" + #" # which have the same torsional properties when within an alkane molecule,\n" + #" # for example. If they share the same dihedral-ID, then this frees us\n" + #" # from being forced define separate dihedral interaction parameters\n" + #" # for all of them.)\n" + " # The complete @atom type name includes ALL of these ID numbers. There's\n" + " # no need to force the end-user to type the complete name of each atom.\n" + " # The \"replace\" command used below informs moltemplate that the short\n" + " # @atom names we have been using abovee are equivalent to the complete\n" + " # @atom names used below:\n\n") + + for atype in atom2ffid: + #ffid = atype + "_ffid" + atom2ffid[atype] + sys.stdout.write(" replace{ @atom:" + atype + + " @atom:" + atom2ffid[atype] + " }\n") + + sys.stdout.write("\n\n\n\n") + + + sys.stdout.write(" # --------------- Non-Bonded Interactions: ---------------------\n" + " # Syntax:\n" + " # pair_coeff AtomType1 AtomType2 pair_style_name parameters...\n\n") + + sys.stdout.write(" write_once(\"In Settings\") {\n") + + for atype in pair2params: + assert(atype in pair2style) + if IsAutoInteraction(bond_name): + assert(atype in atom2auto_pair) + if include_auto_equivalences: + sys.stdout.write(' pair_coeff @atom:*,ap' + atom2auto_pair[atype] + + ',aq*,ab*,aae*,aac*,ade*,adc*,aie*,aic*' + + ' @atom:*,ap' + atom2auto_pair[atype] + + ',aq*,ab*,aae*,aac*,ade*,adc*,aie*,aic* ' + + pair2style[atype] + ' ' + + pair2params[atype] + + ' # (ver=' + pair2ver[atype] + + ', ref=' +pair2ref[atype] + ')\n') + else: + continue + else: + assert(atype in atom2equiv_pair) + sys.stdout.write(' pair_coeff ' + + '@atom:*,p' + atom2equiv_pair[atype] + ',b*,a*,d*,i* ' + + '@atom:*,p' + atom2equiv_pair[atype] + ',b*,a*,d*,i* ' + + pair2style[atype] + ' ' + + pair2params[atype] + + ' # (ver=' + pair2ver[atype] + + ', ref=' +pair2ref[atype] + ')\n') + sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n") + + + + + + + + ################# Print Charge By Bond Interactions ################## + charge_pair_priority_high_to_low = [x[0] for x in + sorted([x for x in reversed(charge_pair_priority.items())], + key=itemgetter(1), + reverse=True)] + + if len(charge_pair_priority) > 0: + sys.stdout.write(" # ---------- Charge By Bond (a.k.a. \"bond equivalences\") ----------\n") + # Print rules for generating (2-body) "bond" interactions: + sys.stdout.write('\n\n\n' + ' write_once("Data Charge By Bond") {\n') + for bond_name in charge_pair_priority_high_to_low: + anames = ['*' if x=='X' else x + for x in ExtractANames(bond_name)] + # Did the user ask us to include "auto" interactions? + if IsAutoInteraction(bond_name): + if include_auto_equivalences: + sys.stdout.write(' @atom:*,ap*,aq' + anames[0] + + ',ab*,aae*,aac*,ade*,adc*,aie*,aic*' + + ' @atom:*,ap*,aq' + anames[1] + + ',ab*,aae*,aac*,ade*,adc*,aie*,aic*' + + ' ' + bond2chargepair[bond_name] + + " # (ver=" + charge_pair_ver[bond_name] + + ", ref=" + charge_pair_ref[bond_name] + ")\n") + else: + continue + else: + sys.stdout.write(' @atom:*,p*,b' + anames[0] + ',a*,d*,i* ' + + ' @atom:*,p*,b' + anames[1] + ',a*,d*,i* ' + + ' ' + bond2chargepair[bond_name] + + " # (ver=" + charge_pair_ver[bond_name] + + ", ref=" + charge_pair_ref[bond_name] + ")\n") + sys.stdout.write(' } #(end of Charge by Bond (bond equivalences))\n\n' + '\n\n\n\n') + + + + + + + + ################# Print 2-body Bond Interactions ################## + + bond_names_priority_high_to_low = [x[0] for x in + sorted([x for x in reversed(bond2priority.items())], + key=itemgetter(1), + reverse=True)] + + if len(bond2priority) > 0: + sys.stdout.write(" # --------------- Bond Interactions: ---------------------\n") + sys.stdout.write('\n' + '\n' + ' # -- Rules for generating (2-body) "bond" interactions: --\n' + ' # BondType AtomType1 AtomType2\n') + sys.stdout.write('\n' + ' write_once("Data Bonds By Type') + if bond_symmetry_subgraph != '': + sys.stdout.write(' ('+bond_symmetry_subgraph+')') + sys.stdout.write('") {\n') + for bond_name in bond_names_priority_high_to_low: + if not (bond2style[bond_name] in + bond_styles_selected): + continue + anames = ['*' if x=='X' else x + for x in ExtractANames(bond_name)] + # Did the user ask us to include "auto" interactions? + if IsAutoInteraction(bond_name): + if include_auto_equivalences: + sys.stdout.write(' @bond:' + bond_name + ' ' + + ' @atom:*,ap*,aq*,ab' + anames[0] + + ',aae*,aac*,ade*,adc*,aie*,aic*' + + ' @atom:*,ap*,aq*,ab' + anames[1] + + ',aae*,aac*,ade*,adc*,aie*,aic*' + + '\n') + else: + continue + else: + sys.stdout.write(' @bond:' + bond_name + ' ' + + ' @atom:*,b' + anames[0] + ',a*,d*,i* ' + + ' @atom:*,b' + anames[1] + ',a*,d*,i* ' + + '\n') + + sys.stdout.write(' } # end of "Data Bonds By Type" section\n' + '\n') + + # Print the force-field parameters for these bond interactions: + sys.stdout.write('\n\n' + ' # ------------ Bond Parameters: ----------\n') + sys.stdout.write(' # For an explanation of these parameters, visit:\n') + for bond_style in bond_styles: + if not (bond_style in bond_styles_selected): + continue + sys.stdout.write(' # '+bond_style2docs[bond_style]+'\n') + sys.stdout.write('\n' + ' # Syntax: \n' + ' # bond_coeff BondTypeName BondStyle parameters...\n\n') + sys.stdout.write('\n' + ' write_once("In Settings") {\n') + for bond_name in bond_names_priority_high_to_low: + if not (bond2style[bond_name] in + bond_styles_selected): + continue + # Did the user ask us to include "auto" interactions? + if (IsAutoInteraction(bond_name) and + (not include_auto_equivalences)): + continue + sys.stdout.write(' bond_coeff @bond:'+bond_name+' '+ + bond2style[bond_name] + ' ' + + bond2params[bond_name] + + " # (ver=" + bond2ver[bond_name] + + ", ref=" +bond2ref[bond_name] + ")\n") + + sys.stdout.write(' } # end of bond_coeff commands\n' + '\n\n') + + + + + + + ################# Print 3-body Angle Interactions ################## + + ang_names_priority_high_to_low = [x[0] for x in + sorted([x for x in reversed(angle2priority.items())], + key=itemgetter(1), + reverse=True)] + + ang_name_abbr = {} #optional abbreviated name for each interaction + ang_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names + + if len(angle2priority) > 0: + sys.stdout.write(" # --------------- Angle Interactions: ---------------------\n") + sys.stdout.write('\n' + '\n' + ' # -- Rules for generating (3-body) "angle" interactions: --\n' + ' # AngleType AtomType1 AtomType2 AtomType3 [BondType1 BondType2]\n') + sys.stdout.write('\n' + ' write_once("Data Angles By Type') + if angle_symmetry_subgraph != '': + sys.stdout.write(' ('+angle_symmetry_subgraph+')') + sys.stdout.write('") {\n') + for angle_name in ang_names_priority_high_to_low: + if not (angle2style[angle_name] in + angle_styles_selected): + continue + anames = ['*' if x=='X' else x + for x in ExtractANames(angle_name)] + + angle_is_auto = IsAutoInteraction(angle_name) + if angle2style[angle_name] == 'class2': + anm = [a for a in map(DecodeAName, anames)] + bnames = [[a for a in map(DecodeAName, anames[3:5])], + [a for a in map(DecodeAName, anames[5:7])]] + bond_is_auto1 = IsAutoInteraction(anames[3]) + bond_is_auto2 = IsAutoInteraction(anames[5]) + + if ((angle_is_auto or bond_is_auto1 or bond_is_auto2) and + (not include_auto_equivalences)): + continue + + # Can we ignore "auto" interactions? + # (If so, life is much easier) + if not (angle_is_auto or bond_is_auto1 or bond_is_auto2): + if angle2style[angle_name] == 'class2': + assert(bnames[0][1] == bnames[1][0]) + # Optional: Shorten the angle name since some of the atom's bond names are redundant: + ang_name_abbr[angle_name] = EncodeInteractionName(map(EncodeAName, + anm[0:3] + + #[anm[3],anm[4],anm[6]], + [bnames[0][0],bnames[0][1],bnames[1][1]]), + angle_is_auto) + sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + + ' @atom:*,p*,b'+bnames[0][0]+',a'+anames[0]+',d*,i* ' + + ' @atom:*,p*,b'+bnames[0][1]+',a'+anames[1]+',d*,i* ' + + ' @atom:*,p*,b'+bnames[1][1]+',a'+anames[2]+',d*,i*' + '\n') + else: + ang_name_abbr[angle_name] = angle_name + sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + + ' @atom:*,p*,b*,a'+anames[0]+',d*,i* ' + + ' @atom:*,p*,b*,a'+anames[1]+',d*,i* ' + + ' @atom:*,p*,b*,a'+anames[2]+',d*,i*' + '\n') + else: + # Consider "auto" interactions and "auto" atom equivalences + ang_name_abbr[angle_name] = angle_name #(full name) + sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ') + + if angle2style[angle_name] == 'class2': + + bshared = 'b*' #(default. overidden below) + abshared = 'ab*' #(default. overidden below) + + if angle_is_auto: + a1 = a2 = a3 = 'a*' #Then, dont use regular equivalences for these atoms. + aa1 = 'aae' + anames[0] + ',aac*' #Instead use the corresponding "auto" equivalence names + aa2 = 'aae*,aac*' + anames[1] #for these atoms. (There are different auto equivalence names depending + aa3 = 'aae' + anames[2] + ',aac*' #on if the atom appears in the center (c) or end(e) of the 3-body angle) + else: + a1 = 'a' + anames[0] #In this case, use use (regular) equivalence names + a2 = 'a' + anames[1] #for these atoms + a3 = 'a' + anames[2] + aa1 = aa2 = aa3 = 'aae*,aac*' + + if not bond_is_auto1: + b11 = 'b' + bnames[0][0] #(bond atom equivalent name) + b12 = 'b' + bnames[0][1] #(bond atom equivalent name) + bshared = 'b' + bnames[0][1] #(bond atom equivalent name) + ab11 = ab12 = 'ab*' + else: + b11 = b12 = 'b*' + ab11 = 'ab' + bnames[0][0] #(auto bond atom name) + ab12 = 'ab' + bnames[0][1] #(auto bond atom name) + abshared = 'ab' + bnames[0][1] #(auto bond atom name) + # print atom 1 information: + sys.stdout.write(' @atom:*,p*,'+b11+','+a1+',d*,i*,' + + 'ap*,aq*,'+ab11+','+aa1+ + ',ade*,adc*,aie*,aic*') + if not bond_is_auto2: + b21 = 'b' + bnames[1][0] #(bond atom equivalent name) + b22 = 'b' + bnames[1][1] #(bond atom equivalent name) + assert((bshared == 'b*') or (bshared == 'b' + bnames[1][0])) + bshared = 'b' + bnames[1][0] + ab21 = ab22 = 'ab*' + else: + b21 = b22 = 'b*' + ab21 = 'ab' + bnames[1][0] #(auto bond atom name) + ab22 = 'ab' + bnames[1][1] #(auto bond atom name) + assert((abshared == 'ab*') or (abshared == 'ab' + bnames[1][0])) + abshared = 'ab' + bnames[1][0] + # print atom 2 information: + sys.stdout.write(' @atom:*,p*,'+bshared+','+a2+',d*,i*,' + + 'ap*,aq*,'+abshared+','+aa2+ + ',ade*,adc*,aie*,aic*') + # print atom 3 information: + sys.stdout.write(' @atom:*,p*,'+b22+','+a3+',d*,i*,' + + 'ap*,aq*,'+ab22+','+aa3+ + ',ade*,adc*,aie*,aic*') + sys.stdout.write('\n') + else: + sys.stdout.write(' @angle:' + ang_name_abbr[angle_name] + ' ' + + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae'+anames[0]+'aac*,ade*,adc*,aie*,aic* ' + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae*,aac'+anames[1]+',ade*,adc*,aie*,aic* ' + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae'+anames[2]+'aac*,ade*,adc*,aie*,aic* ' + '\n') + + assert(ang_name_abbr[angle_name] not in ang_name_abbr_used) + ang_name_abbr_used.add(ang_name_abbr[angle_name]) + + sys.stdout.write(' } # end of "Data Angles By Type" section\n' + '\n') + + # Print the force-field parameters for these angle interactions: + sys.stdout.write('\n\n' + ' # ------- Angle Force Field Parameters: -------') + sys.stdout.write(' # For an explanation of these parameters, visit:\n') + for angle_style in angle_styles: + if not (angle_style in angle_styles_selected): + continue + sys.stdout.write(' # '+angle_style2docs[angle_style]+'\n') + sys.stdout.write('\n' + ' # Syntax: \n' + ' # angle_coeff AngleTypeName AngleStyle parameters...\n\n') + sys.stdout.write('\n' + ' write_once("In Settings") {\n') + for angle_name in ang_names_priority_high_to_low: + anames = ['*' if x=='X' else x + for x in ExtractANames(angle_name)] + if not (angle2style[angle_name] in + angle_styles_selected): + continue + + + # Did the user ask us to include "auto" interactions? + #if (IsAutoInteraction(angle_name) and + # (not include_auto_equivalences)): + # continue + # the if statement above is covered by the following: + if angle_name not in ang_name_abbr: + continue + + sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ + angle2style[angle_name] + ' ' + + angle2params[angle_name] + + " # (ver=" + angle2ver[angle_name] + + ", ref=" + angle2ref[angle_name] + ")\n") + if angle_name in angle2class2_bb: + sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ + angle2style[angle_name] + ' bb ' + + angle2class2_bb[angle_name] + + " # (ver=" + angle2ver_bb[angle_name] + + ", ref=" + angle2ref_bb[angle_name] + ")\n") + + assert(angle_name in angle2class2_ba) + sys.stdout.write(' angle_coeff @angle:'+ang_name_abbr[angle_name]+' '+ + angle2style[angle_name] + ' ba ' + + angle2class2_ba[angle_name] + + " # (ver=" + angle2ver_ba[angle_name] + + ", ref=" + angle2ref_ba[angle_name] + ")\n") + sys.stdout.write(' } # end of angle_coeff commands\n' + '\n\n') + + + + + + + + ################# Print 4-body Dihedral Interactions ################## + + dih_names_priority_high_to_low = [x[0] for x in + sorted([x for x in reversed(dihedral2priority.items())], + key=itemgetter(1), + reverse=True)] + + dih_name_abbr = {} #optional abbreviated name for each interaction + dih_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names + + if len(dih_names_priority_high_to_low) > 0: + sys.stdout.write(' # --------------- Dihedral Interactions: ---------------------\n') + sys.stdout.write('\n' + '\n' + ' # -- Rules for generating (4-body) "dihedral" interactions: --\n' + ' # DihedralType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n') + sys.stdout.write('\n\n' + ' write_once("Data Dihedrals By Type') + if dihedral_symmetry_subgraph != '': + sys.stdout.write(' ('+dihedral_symmetry_subgraph+')') + sys.stdout.write('") {\n') + + + + for dihedral_name in dih_names_priority_high_to_low: + if not (dihedral2style[dihedral_name] in + dihedral_styles_selected): + continue + anames = ['*' if x=='X' else x + for x in ExtractANames(dihedral_name)] + + dihedral_is_auto = IsAutoInteraction(dihedral_name) + if dihedral2style[dihedral_name] == 'class2': + anm = [a for a in map(DecodeAName, anames)] + bnames = [[a for a in map(DecodeAName, anames[4:6])], + [a for a in map(DecodeAName, anames[6:8])], + [a for a in map(DecodeAName, anames[8:10])]] + bond_is_auto1 = IsAutoInteraction(anames[4]) + bond_is_auto2 = IsAutoInteraction(anames[6]) + bond_is_auto3 = IsAutoInteraction(anames[8]) + ang_names = [[a for a in map(DecodeAName, anames[10:13])], + [a for a in map(DecodeAName, anames[13:16])]] + angle_is_auto1 = IsAutoInteraction(anames[10]) + angle_is_auto2 = IsAutoInteraction(anames[13]) + + if ((dihedral_is_auto or + angle_is_auto1 or angle_is_auto2 or + bond_is_auto1 or bond_is_auto2 or bond_is_auto3) and + (not include_auto_equivalences)): + continue + + # Can we ignore "auto" interactions? + # (If so, life is much easier) + if not (dihedral_is_auto or + angle_is_auto1 or angle_is_auto2 or + bond_is_auto1 or bond_is_auto2 or bond_is_auto3): + + if dihedral2style[dihedral_name] == 'class2': + assert(bnames[0][1] == bnames[1][0]) + assert(bnames[1][1] == bnames[2][0]) + assert(ang_names[0][1] == ang_names[1][0]) + assert(ang_names[0][2] == ang_names[1][1]) + + # Optional: Shorten the dihedral name since some of the atom's bond names are redundant: + dih_name_abbr[dihedral_name] = EncodeInteractionName(map(EncodeAName, + anm[0:4] + + #[bnames[0][0], bnames[0][1], + # bnames[1][1], bnames[2][1]] + [anm[4],anm[5],anm[7],anm[9]]+ + #[ang_names[0][0], + # ang_names[0][1], + # ang_names[0][2], + # ang_names[1][2]] + [anm[10],anm[11],anm[12],anm[15]]), + is_auto) + + sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + + ' @atom:*,p*,b'+bnames[0][0]+',a'+ang_names[0][0]+',d'+anames[0]+',i* ' + + ' @atom:*,p*,b'+bnames[0][1]+',a'+ang_names[0][1]+',d'+anames[1]+',i* ' + + ' @atom:*,p*,b'+bnames[1][1]+',a'+ang_names[0][2]+',d'+anames[2]+',i* ' + ' @atom:*,p*,b'+bnames[2][1]+',a'+ang_names[1][2]+',d'+anames[3]+',i*' + '\n') + else: + dih_name_abbr[dihedral_name] = dihedral_name + sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + + ' @atom:*,p*,b*,a*,d'+anames[0]+',i* ' + + ' @atom:*,p*,b*,a*,d'+anames[1]+',i* ' + + ' @atom:*,p*,b*,a*,d'+anames[2]+',i* ' + ' @atom:*,p*,b*,a*,d'+anames[3]+',i*' + + '\n') + else: + # Consider "auto" interactions and "auto" atom equivalences + dih_name_abbr[dihedral_name] = dihedral_name #(full name) + sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ') + + if dihedral2style[dihedral_name] == 'class2': + + # equivalent names of atoms shared by more than one bond: + # (names ending in * mean they were unspecified for this + # dihedral interaction. By default, this is the case.) + bshared1 = 'b*' #(default. overidden below) + bshared2 = 'b*' #(default. overidden below) + abshared1 = 'ab*' #(default. overidden below) + abshared2 = 'ab*' #(default. overidden below) + + # equivalent names of atoms shared by more than one angle interaction: + # (names ending in * mean they were unspecified for this + # dihedral interaction. By default, this is the case.) + ashared1 = 'a*' #(default. overidden below) + ashared2 = 'a*' #(default. overidden below) + aac_shared1 = 'aac*' #(default. overidden below) + aae_shared1 = 'aae*' #(default. overidden below) + aac_shared2 = 'aac*' #(default. overidden below) + aae_shared2 = 'aae*' #(default. overidden below) + + if dihedral_is_auto: + d1 = d2 = d3 = d4 = 'd*' #Then, dont use regular equivalences for these atoms. + ad1 = 'ade' + anames[0] + ',adc*' #Instead use the corresponding "auto" + ad2 = 'ade*,adc*' + anames[1] #equivalence names for these atoms. + ad3 = 'ade*,adc*' + anames[1] #(There are different auto equivalence names depending upon + ad4 = 'ade' + anames[2] + ',adc*' # if the atom appears in the center (c) or end(e) of the dihedral) + else: + d1 = 'd' + anames[0] # In this case, use use (regular) equivalence names + d2 = 'd' + anames[1] # for these atoms + d3 = 'd' + anames[2] + d4 = 'd' + anames[3] + ad1 = ad2 = ad3 = ad4 = 'ade*,adc*' + + if not bond_is_auto1: + b11 = 'b' + bnames[0][0] #(bond atom equivalent name) + b12 = 'b' + bnames[0][1] #(bond atom equivalent name) + bshared1 = 'b' + bnames[0][1] #(bond atom equivalent name) + ab11 = ab12 = 'ab*' + else: + b11 = b12 = 'b*' + ab11 = 'ab' + bnames[0][0] #(auto bond atom name) + ab12 = 'ab' + bnames[0][1] #(auto bond atom name) + abshared1 = 'ab' + bnames[0][1] #(auto bond atom name) + + if not bond_is_auto2: + b21 = 'b' + bnames[1][0] #(bond atom equivalent name) + b22 = 'b' + bnames[1][1] #(bond atom equivalent name) + assert((bshared1 == 'b*') or (bshared1 == 'b' + bnames[1][0])) + bshared1 = 'b' + bnames[1][0] #(bond atom equivalent name) + assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[1][1])) + bshared2 = 'b' + bnames[1][1] #(bond atom equivalent name) + ab21 = ab22 = 'ab*' + else: + b21 = b22 = 'b*' + ab21 = 'ab' + bnames[1][0] #(auto bond atom name) + ab22 = 'ab' + bnames[1][1] #(auto bond atom name) + assert((abshared1 == 'ab*') or (abshared1 == 'ab' + bnames[1][0])) + abshared1 = 'ab' + bnames[1][0] #(auto bond atom name) + assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[1][1])) + abshared2 = 'ab' + bnames[1][1] #(auto bond atom name) + + if not bond_is_auto3: + b31 = 'b' + bnames[2][0] #(bond atom equivalent name) + b32 = 'b' + bnames[2][1] #(bond atom equivalent name) + assert((bshared2 == 'b*') or (bshared2 == 'b' + bnames[2][0])) + bshared2 = 'b' + bnames[2][0] #(bond atom equivalent name) + ab31 = ab32 = 'ab*' + else: + b31 = b32 = 'b*' + ab31 = 'ab' + bnames[2][0] #(auto bond atom name) + ab32 = 'ab' + bnames[2][1] #(auto bond atom name) + assert((abshared2 == 'ab*') or (abshared2 == 'ab' + bnames[2][0])) + abshared2 = 'ab' + bnames[2][0] #(auto bond atom name) + + if not angle_is_auto1: + a11 = 'a' + ang_names[0][0] #(angle atom equivalent name) + a12 = 'a' + ang_names[0][1] #(angle atom equivalent name) + a13 = 'a' + ang_names[0][2] #(angle atom equivalent name) + ashared1 = 'a' + ang_names[0][1] #(angle atom equivalent name) + ashared2 = 'a' + ang_names[0][2] #(angle atom equivalent name) + aa11 = 'aae*,aac*' + aa12 = 'aae*,aac*' + aa13 = 'aae*,aac*' + else: + a11 = a12 = a13 = 'a*' + aa11 = 'aae'+ang_names[0][0]+'aac*' #(auto angle atom name) + aa12 = 'aae*,aac'+ang_names[0][1] #(auto angle atom name) + aa13 = 'aae'+ang_names[0][2]+'aac*' #(auto angle atom name) + aac_shared1 = 'aac'+ang_names[0][1] #(auto angle atom name) + aae_shared2 = 'aae'+ang_names[0][2] #(auto angle atom name) + + if not angle_is_auto2: + a21 = 'a' + ang_names[1][0] #(angle atom equivalent name) + a22 = 'a' + ang_names[1][1] #(angle atom equivalent name) + a23 = 'a' + ang_names[1][2] #(angle atom equivalent name) + assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0])) + ashared1 = 'a' + ang_names[1][0] #(angle atom equivalent name) + assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1])) + ashared2 = 'a' + ang_names[1][1] #(angle atom equivalent name) + aa21 = 'aae*,aac*' + aa22 = 'aae*,aac*' + aa23 = 'aae*,aac*' + else: + a21 = a22 = a23 = 'a*' + aa21 = 'aae'+ang_names[1][0]+',aac*' #(auto angle atom name) + aa22 = 'aae*,aac'+ang_names[1][1] #(auto angle atom name) + aa23 = 'aae'+ang_names[1][2]+',aac*' #(auto angle atom name) + aae_shared1 = 'aae'+ang_names[1][0] #(auto angle atom name) + aac_shared2 = 'aac'+ang_names[1][1] #(auto angle atom name) + + + # print atom 1 information: + sys.stdout.write(' @atom:*,p*,'+b11+','+a11+','+d1+',i*,' + + 'ap*,aq*,'+ab11+','+aa11+',' + + ad1+',aie*,aic*') + # print atom 2 information: + sys.stdout.write(' @atom:*,p*,'+bshared1+','+ashared1+','+d2+',i*,' + + 'ap*,aq*,'+abshared1+','+aae_shared1+','+aac_shared1+',' + + ad2+',aie*,aic*') + # print atom 3 information: + sys.stdout.write(' @atom:*,p*,'+bshared2+','+ashared2+','+d3+',i*,' + + 'ap*,aq*,'+abshared2+','+aae_shared2+','+aac_shared2+',' + + ad3+',aie*,aic*') + # print atom 4 information: + sys.stdout.write(' @atom:*,p*,'+b32+','+a23+','+d4+',i*,' + + 'ap*,aq*,'+ab32+','+aa23+',' + + ad4+',aie*,aic*') + sys.stdout.write('\n') + else: + assert(dihedral_is_auto) #(so we should use "auto" equivalence names for these atoms) + sys.stdout.write(' @dihedral:' + dih_name_abbr[dihedral_name] + ' ' + + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae*,aac*,ade'+anames[0]+',adc*,aie*,aic* ' + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae*,aac*,ade*,adc'+anames[1]+',aie*,aic* ' + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae*,aac*,ade*,adc'+anames[2]+',aie*,aic* ' + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae*,aac*,ade'+anames[3]+',adc*,aie*,aic* ' + '\n') + + + + + assert(dih_name_abbr[dihedral_name] not in dih_name_abbr_used) + dih_name_abbr_used.add(dih_name_abbr[dihedral_name]) + + sys.stdout.write(' } # end of "Data Dihedrals By Type" section\n' + '\n') + + # Print the force-field parameters for these dihedral interactions: + sys.stdout.write('\n\n' + ' # ------- Dihedral Force Field Parameters: -------\n') + sys.stdout.write(' # For an explanation of these parameters, visit:\n') + for dihedral_style in dihedral_styles: + if not (dihedral_style in dihedral_styles_selected): + continue + sys.stdout.write(' # '+dihedral_style2docs[dihedral_style]+'\n') + sys.stdout.write('\n' + ' # Syntax: \n' + ' # dihedral_coeff DihedralTypeName DihedralStyle parameters...\n\n') + sys.stdout.write('\n' + ' write_once("In Settings") {\n') + for dihedral_name in dih_names_priority_high_to_low: + anames = ['*' if x=='X' else x + for x in ExtractANames(dihedral_name)] + #if (len(anames) == 4) and dihedral2style[dihedral_name] == 'class2': + # continue + if not (dihedral2style[dihedral_name] in + dihedral_styles_selected): + continue + + # Did the user ask us to include "auto" interactions? + #if (IsAutoInteraction(dihedral_name) and + # (not include_auto_equivalences)): + # continue + # the if statement above is covered by the following: + if dihedral_name not in dih_name_abbr: + continue + + sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ + dihedral2style[dihedral_name] + ' ' + + dihedral2params[dihedral_name] + + " # (ver=" + dihedral2ver[dihedral_name] + + ", ref=" + dihedral2ref[dihedral_name] + ")\n") + if dihedral_name in dihedral2class2_mbt: + sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ + dihedral2style[dihedral_name] + ' mbt ' + + dihedral2class2_mbt[dihedral_name] + + " # (ver=" + dihedral2ver_mbt[dihedral_name] + + ", ref=" + dihedral2ref_mbt[dihedral_name] + ")\n") + + assert(dihedral_name in dihedral2class2_ebt) + sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ + dihedral2style[dihedral_name] + ' ebt ' + + dihedral2class2_ebt[dihedral_name] + + " # (ver=" + dihedral2ver_ebt[dihedral_name] + + ", ref=" + dihedral2ref_ebt[dihedral_name] + ")\n") + + assert(dihedral_name in dihedral2class2_at) + sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ + dihedral2style[dihedral_name] + ' at ' + + dihedral2class2_at[dihedral_name] + + " # (ver=" + dihedral2ver_at[dihedral_name] + + ", ref=" + dihedral2ref_at[dihedral_name] + ")\n") + + assert(dihedral_name in dihedral2class2_aat) + sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ + dihedral2style[dihedral_name] + ' aat ' + + dihedral2class2_aat[dihedral_name] + + " # (ver=" + dihedral2ver_aat[dihedral_name] + + ", ref=" + dihedral2ref_aat[dihedral_name] + ")\n") + assert(dihedral_name in dihedral2class2_bb13) + sys.stdout.write(' dihedral_coeff @dihedral:'+dih_name_abbr[dihedral_name]+' '+ + dihedral2style[dihedral_name] + ' bb13 ' + + dihedral2class2_bb13[dihedral_name] + + " # (ver=" + dihedral2ver_bb13[dihedral_name] + + ", ref=" + dihedral2ref_bb13[dihedral_name] + ")\n") + sys.stdout.write(' } # end of dihedral_coeff commands\n' + '\n\n') + + + + + + ################# Print 4-body Improper Interactions ################## + + imp_names_priority_high_to_low = [x[0] for x in + sorted([x for x in reversed(improper2priority.items())], + key=itemgetter(1), + reverse=True)] + + imp_name_abbr = {} #optional abbreviated name for each interaction + imp_name_abbr_used = set([]) #make sure we don't reuse these abbreviated names + + if len(imp_names_priority_high_to_low) > 0: + sys.stdout.write(" # --------------- Improper Interactions: ---------------------\n") + sys.stdout.write('\n' + '\n' + ' # -- Rules for generating (4-body) "improper" interactions: --\n' + ' # ImproperType AtmType1 AtmType2 AtmType3 AtmType3 [BondType1 Bnd2 Bnd3]\n') + sys.stdout.write('\n' + ' write_once("Data Impropers By Type') + if improper_symmetry_subgraph != '': + sys.stdout.write(' ('+improper_symmetry_subgraph+')') + sys.stdout.write('") {\n') + for improper_name in imp_names_priority_high_to_low: + if not (improper2style[improper_name] in + improper_styles_selected): + continue + anames = ['*' if x=='X' else x + for x in ExtractANames(improper_name)] + #if (len(anames) == 4) and improper2style[improper_name] == 'class2': + # continue + ang_names = [[a for a in map(DecodeAName, anames[4:7])], + [a for a in map(DecodeAName, anames[7:10])], + [a for a in map(DecodeAName, anames[10:13])]] + anm = [a for a in map(DecodeAName, anames)] + + improper_is_auto = IsAutoInteraction(improper_name) + if improper2style[improper_name] == 'class2': + angle_is_auto1 = IsAutoInteraction(anames[4]) + angle_is_auto2 = IsAutoInteraction(anames[7]) + angle_is_auto3 = IsAutoInteraction(anames[10]) + + if ((improper_is_auto or + angle_is_auto1 or + angle_is_auto2 or + angle_is_auto3) and + (not include_auto_equivalences)): + continue + + # Can we ignore "auto" interactions? + # (If so, life is much easier) + if not (improper_is_auto or + angle_is_auto1 or + angle_is_auto2 or + angle_is_auto3): + if improper2style[improper_name] == 'class2': + # NOTE: atom orderings here are LAMMPS implementation specific. + # http://lammps.sandia.gov/doc/improper_class2.html + #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) + #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) + #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) + assert(ang_names[0][1] == ang_names[1][1] == ang_names[2][1]) + assert(ang_names[0][0] == ang_names[1][0]) + assert(ang_names[1][2] == ang_names[2][2]) + assert(ang_names[2][0] == ang_names[0][2]) + + # Optional: Shorten the improper name since some of the atom's bond names are redundant: + imp_name_abbr[improper_name] = EncodeInteractionName(map(EncodeAName, anm[0:4] + + [ang_names[0][0], + ang_names[0][1], + ang_names[0][2], + ang_names[1][2]]), + #[anm[4],anm[5],anm[6], + #anm[9]], + improper_is_auto) + sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + + ' @atom:*,p*,b*,a'+ang_names[0][0]+',d*,i' + anames[0] + + ' @atom:*,p*,b*,a'+ang_names[0][1]+',d*,i' + anames[1] + + ' @atom:*,p*,b*,a'+ang_names[0][2]+',d*,i' + anames[2] + + ' @atom:*,p*,b*,a'+ang_names[1][2]+',d*,i' + anames[3] + + '\n') + else: + imp_name_abbr[improper_name] = improper_name + sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + + ' @atom:*,p*,b*,a*,d*,i' + anames[0] + + ' @atom:*,p*,b*,a*,d*,i' + anames[1] + + ' @atom:*,p*,b*,a*,d*,i' + anames[2] + + ' @atom:*,p*,b*,a*,d*,i' + anames[3] + + '\n') + else: + # Consider "auto" interactions and "auto" atom equivalences + imp_name_abbr[improper_name] = improper_name #(full name) + sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ') + + if improper2style[improper_name] == 'class2': + + #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) + #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) + #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) + + # default angle atom equivalence names: + ashared1 = 'a*' #(default for a1 <-> ang_names[0][0], ang_names[1][0]) + ashared2 = 'a*' #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1]) + ashared3 = 'a*' #(default for a3 <-> ang_names[2][0], ang_names[0][2]) + ashared4 = 'a*' #(default for a4 <-> ang_names[1][2], ang_names[2][2]) + + # default auto angle atom equivalence names: + aashared1 = 'aae*,aac*' #(default for a1 <-> ang_names[0][0], ang_names[1][0]) + aashared2 = 'aae*,aac*' #(default for a2 <-> ang_names[0][1], ang_names[1][1], ang_names[2][1]) + aashared3 = 'aae*,aac*' #(default for a3 <-> ang_names[2][0], ang_names[0][2]) + aashared4 = 'aae*,aac*' #(default for a4 <-> ang_names[1][2], ang_names[2][2]) + + if improper_is_auto: + i1 = i2 = i3 = i4 = 'i*' #Then, dont use regular equivalences for these atoms. + ai1 = 'aie' + anames[0] + ',aic*' #Instead use the corresponding "auto" equivalence names + ai2 = 'aie*,aic*' + anames[1] #for these atoms. (There are different auto equivalence names depending + ai3 = 'aie' + anames[2] + ',aic*' #on if the atom appears in the center (c) or end(e) + ai4 = 'aie' + anames[3] + ',aic*' + else: + i1 = 'i' + anames[0] #In this case, use use (regular) equivalence names + i2 = 'i' + anames[1] #for these atoms + i3 = 'i' + anames[2] + i4 = 'i' + anames[3] + ai1 = ai2 = ai3 = 'aie*,aic*' + + #For reference, LAMMPS-specific atom ordering: + #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) + #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) + #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) + if not angle_is_auto1: + ashared1 = 'a' + ang_names[0][0] + ashared2 = 'a' + ang_names[0][1] + ashared3 = 'a' + ang_names[0][2] + else: + aashared1 = 'aae' + ang_names[0][0] + ',aac*' + aashared2 = 'aae*,aac' + ang_names[0][1] + aashared3 = 'aae' + ang_names[0][2] + ',aac*' + + #For reference, LAMMPS-specific atom ordering: + #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) + #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) + #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) + if not angle_is_auto2: + assert((ashared1 == 'a*') or (ashared1 == 'a' + ang_names[1][0])) + ashared1 = 'a' + ang_names[1][0] + assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[1][1])) + ashared2 = 'a' + ang_names[1][1] + ashared4 = 'a' + ang_names[1][2] + else: + assert((aashared1 == 'aae*,aac*') or (aashared1 == 'aae' + ang_names[1][0] + ',aac*')) + aashared1 = 'aae' + ang_names[1][0] + ',aac*' + assert((aashared2 == 'aae*,aac*') or (aashared2 == 'aae*,aac' + ang_names[1][1])) + aashared2 = 'aae*,aac' + ang_names[1][1] + aashared4 = 'aae' + ang_names[1][2] + ',aac*' + + #For reference, LAMMPS-specific atom ordering: + #ang_names[0] <==> (a1, a2, a3) <==> (i, j, k) + #ang_names[1] <==> (a1, a2, a4) <==> (i, j, l) + #ang_names[2] <==> (a3, a2, a4) <==> (k, j, l) + if not angle_is_auto3: + assert((ashared3 == 'a*') or (ashared3 == 'a' + ang_names[2][0])) + ashared3 = 'a' + ang_names[2][0] + assert((ashared2 == 'a*') or (ashared2 == 'a' + ang_names[2][1])) + ashared2 = 'a' + ang_names[2][1] + assert((ashared4 == 'a*') or (ashared4 == 'a' + ang_names[2][2])) + ashared4 = 'a' + ang_names[2][2] + else: + assert((aashared3 == 'aae*,aac*') or (aashared3 == 'aae' + ang_names[2][0] + ',aac*')) + aashared3 = 'aae' + ang_names[2][0] + ',aac*' + assert((aashared2 == 'aae*,aac*') or (aashared2 == 'aae*,aac' + ang_names[2][1])) + aashared2 = 'aae*,aac' + ang_names[2][1] + assert((aashared4 == 'aae*,aac*') or (aashared4 == 'aae' + ang_names[2][2] + ',aac*')) + aashared4 = 'aae' + ang_names[2][2] + ',aac*' + + # print atom 1 information: + sys.stdout.write(' @atom:*,p*,b*,'+ashared1+',d*,'+i1+','+ + 'ap*,aq*,ab*,'+aashared1+',ad*,'+ai1) + # print atom 2 information: + sys.stdout.write(' @atom:*,p*,b*,'+ashared2+',d*,'+i2+','+ + 'ap*,aq*,ab*,'+aashared2+',ad*,'+ai2) + # print atom 3 information: + sys.stdout.write(' @atom:*,p*,b*,'+ashared3+',d*,'+i3+','+ + 'ap*,aq*,ab*,'+aashared3+',ad*,'+ai3) + # print atom 4 information: + sys.stdout.write(' @atom:*,p*,b*,'+ashared4+',d*,'+i4+','+ + 'ap*,aq*,ab*,'+aashared4+',ad*,'+ai4) + sys.stdout.write('\n') + else: + sys.stdout.write(' @improper:' + imp_name_abbr[improper_name] + ' ' + + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[0]+',aic*' + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie*,aic'+anames[1]+ + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[2]+',aic*' + ' @atom:*,p*,b*,d*,i*,' + + 'ap*,aq*,ab*,aae*,aac*,ade*,adc*,aie*,aie'+anames[3]+',aic*' + '\n') + + assert(imp_name_abbr[improper_name] not in imp_name_abbr_used) + imp_name_abbr_used.add(imp_name_abbr[improper_name]) + + + + + sys.stdout.write(' } # end of "Data Impropers By Type" section\n' + '\n') + + # Print the force-field parameters for these improper interactions: + sys.stdout.write('\n\n' + ' # ------- Improper Force Field Parameters: -------\n') + sys.stdout.write(' # For an explanation of these parameters, visit:\n') + for improper_style in improper_styles: + if not (improper_style in improper_styles_selected): + continue + sys.stdout.write(' # '+improper_style2docs[improper_style]+'\n') + sys.stdout.write('\n' + '# Syntax: \n' + ' # improper_coeff ImproperTypeName ImproperStyle parameters...\n\n') + sys.stdout.write('\n' + ' write_once("In Settings") {\n') + for improper_name in imp_names_priority_high_to_low: + anames = ['*' if x=='X' else x + for x in ExtractANames(improper_name)] + #if (len(anames) == 4) and improper2style[improper_name] == 'class2': + # continue + # Optional: Shorten the angle name since some of the bnames are redundant: + + is_auto = IsAutoInteraction(improper_name) + + if not (improper2style[improper_name] in + improper_styles_selected): + continue + + # Did the user ask us to include "auto" interactions? + #if (IsAutoInteraction(improper_name) and + # (not include_auto_equivalences)): + # continue + # the if statement above is covered by the following: + if improper_name not in imp_name_abbr: + continue + + sys.stdout.write(' improper_coeff @improper:'+imp_name_abbr[improper_name]+' '+ + improper2style[improper_name] + ' ' + + improper2params[improper_name] + + " # (ver=" + improper2ver[improper_name] + + ", ref=" + improper2ref[improper_name] + ")\n") + if improper_name in improper2class2_aa: + sys.stdout.write(' improper_coeff @improper:'+imp_name_abbr[improper_name]+' '+ + improper2style[improper_name] + ' aa ' + + improper2class2_aa[improper_name] + + " # (ver=" + improper2ver_aa[improper_name] + + ", ref=" + improper2ref[improper_name] + ")\n") + sys.stdout.write(' } # end of improper_coeff commands\n' + '\n\n') + + + + sys.stdout.write('\n\n\n\n' + ' # -------------------- Select LAMMPS style(s) ------------------\n' + '\n') + + + sys.stdout.write('\n' + ' # LAMMPS supports many different kinds of bonded and non-bonded\n' + ' # interactions which can be selected at run time. Eventually\n' + ' # we must inform LAMMPS which of them we will need. We specify\n' + ' # this in the "In Init" section: \n\n') + + sys.stdout.write(' write_once("In Init") {\n') + sys.stdout.write(' units real\n') + sys.stdout.write(' atom_style full\n') + + if len(bond_styles) > 0: + sys.stdout.write(' bond_style hybrid') + for bond_style in bond_styles: + if not (bond_style in bond_styles_selected): + continue + sys.stdout.write(' ' + bond_style) + sys.stdout.write('\n') + for bond_style in bond_styles: + if not (bond_style in bond_styles_selected): + continue + sys.stdout.write(' # '+bond_style2docs[bond_style]+'\n') + sys.stdout.write('\n') + + if len(angle_styles) > 0: + sys.stdout.write(' angle_style hybrid') + for angle_style in angle_styles: + if not (angle_style in angle_styles_selected): + continue + sys.stdout.write(' ' + angle_style) + sys.stdout.write('\n') + for angle_style in angle_styles: + if not (angle_style in angle_styles_selected): + continue + sys.stdout.write(' # '+angle_style2docs[angle_style]+'\n') + sys.stdout.write('\n') + + if len(dihedral_styles) > 0: + sys.stdout.write(' dihedral_style hybrid') + for dihedral_style in dihedral_styles: + if not (dihedral_style in dihedral_styles_selected): + continue + sys.stdout.write(' ' + dihedral_style) + sys.stdout.write('\n') + for dihedral_style in dihedral_styles: + if not (dihedral_style in dihedral_styles_selected): + continue + sys.stdout.write(' # '+dihedral_style2docs[dihedral_style]+'\n') + sys.stdout.write('\n') + + if len(improper_styles) > 0: + sys.stdout.write(' improper_style hybrid') + for improper_style in improper_styles: + if not (improper_style in improper_styles_selected): + continue + sys.stdout.write(' ' + improper_style) + sys.stdout.write('\n') + for improper_style in improper_styles: + if not (improper_style in improper_styles_selected): + continue + sys.stdout.write(' # '+improper_style2docs[improper_style]+'\n') + sys.stdout.write('\n') + + if len(pair_styles) > 0: + sys.stdout.write(' pair_style hybrid') + for pair_style in pair_styles: + if not (pair_style in pair_styles_selected): + continue + sys.stdout.write(' ' + pair_style + + ' ' + pair_style_args[pair_style]) + sys.stdout.write('\n') + for pair_style in pair_styles: + sys.stdout.write(' # '+pair_style2docs[pair_style]+'\n') + sys.stdout.write('\n') + + sys.stdout.write(' pair_modify mix ' + pair_mixing_style + '\n') + sys.stdout.write(' ' + special_bonds_command + '\n') + sys.stdout.write(' ' + kspace_style + '\n') + sys.stdout.write(' } #end of init parameters\n\n') + sys.stdout.write('} # ' + ffname + '\n\n') + + + sys.stdout.write("#\n" + "# WARNING: The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED:\n") + sys.stdout.write("# " + special_bonds_command + "\n") + sys.stdout.write("# (See http://lammps.sandia.gov/doc/special_bonds.html for details)\n") + + #sys.stderr.write(' done.\n') + + + if len(lines_templates) > 0: + sys.stdout.write('\n\n\n\n' + '# ---- templates from the original .frc file used for atom type selection: ---\n') + for line in lines_templates: + sys.stdout.write('# '+line) + + if len(lines_references) > 0: + sys.stdout.write('\n\n\n\n' + '# ---- references from the original .frc file: ----\n\n') + for ref_number,lines in sorted(lines_references.items()): + sys.stdout.write('# reference '+str(ref_number)+'\n') + for line in lines: + sys.stdout.write('# '+line) + sys.stdout.write('\n') + + + if len(lines_warnings) > 0: + sys.stdout.write('\n\n\n\n' + '# ---- additional warnings: ----\n') + for line in lines_warnings: + sys.stdout.write(line) + + + if filename_in != '': + file_in.close() + + + + + except InputError as err: + sys.stderr.write('\n\n' + str(err) + '\n') + sys.exit(1) + + + +if __name__ == '__main__': + main() diff --git a/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/__init__.py new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tools/moltemplate/moltemplate/force_fields/tinker/tinkerparm2lt.py b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py similarity index 76% rename from tools/moltemplate/moltemplate/force_fields/tinker/tinkerparm2lt.py rename to tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py index acb3db5e5c..c5bf317e52 100755 --- a/tools/moltemplate/moltemplate/force_fields/tinker/tinkerparm2lt.py +++ b/tools/moltemplate/moltemplate/force_fields/convert_TINKER_files_to_LT_files/tinkerparm2lt.py @@ -17,8 +17,8 @@ to my knowledge, have not yet been implemented in LAMMPS as of 2017-2-01.) __author__ = 'Jason Lambert and Andrew Jewett' # (some additional corrections by Miguel Gonzalez, Yue Chun Chiu and others) -__version__ = '0.2.1' -__date__ = '2017-17-18' +__version__ = '0.3.2' +__date__ = '2018-6-15' import sys @@ -38,10 +38,12 @@ doc_msg = \ " and \"OPLS\" is the name that future moltemplate users will use to refer to\n" + \ " this force-field (optional).\n" + \ "Optional Arguments\n" + \ - " -name FORCEFIELDNAME # Give the force-field a name\n" + \ + " -name FORCEFIELDNAME # Give the force-field a name (recommended)\n" + \ " -file FILE_NAME # Read force field parameters from a file\n" + \ - " -url URL # Read force field parameters from a file on the web\n" + \ - " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + " -url URL # Read force field parameters from a file online\n" + \ + " -atoms \"QUOTED LIST\" # Restrict output to a subset of atom types\n" + \ + " -hybrid # Optional LAMMPS \"hybrid\" style compatibility\n" + \ + " -zeropad N # Optional zero-padding for bonded interactions\n" def SplitQuotedString(string, @@ -142,9 +144,13 @@ def main(): dihedral_style_link = "http://lammps.sandia.gov/doc/dihedral_fourier.html" improper_style_name = "harmonic" improper_style_link = "http://lammps.sandia.gov/doc/improper_harmonic.html" + #improper_style_name = "cvff" + #improper_style_link = "http://lammps.sandia.gov/doc/improper_cvff.html" special_bonds_command = "special_bonds lj/coul 0.0 0.0 0.5" mixing_style = "geometric" + use_hybrid = False contains_united_atoms = False + zeropad_ffid = 1 argv = [arg for arg in sys.argv] @@ -183,7 +189,7 @@ def main(): ' for reading.\n') sys.exit(1) del argv[i:i + 2] - + elif argv[i] == '-dihedral-style': if i + 1 >= len(argv): raise Exception( @@ -201,8 +207,9 @@ def main(): elif argv[i] in ('-url', '-in-url'): import urllib2 if i + 1 >= len(argv): - raise Exception( - 'Error: ' + argv[i] + ' flag should be followed by the name of a force-field file.\n') + raise InputError('Error: ' + argv[i] + ' flag should be followed by a URL pointing to\n' + + ' a TINKER file containing force-field information.\n') url = argv[i + 1] try: request = urllib2.Request(url) @@ -211,6 +218,17 @@ def main(): sys.stdout.write("Error: Unable to open link:\n" + url + "\n") sys.exit(1) del argv[i:i + 2] + + elif argv[i] == '-hybrid': + use_hybrid = True + del argv[i:i + 1] + + elif (argv[i] == '-zeropad' or argv[i] == '-zero-pad'): + if (i + 1 >= len(argv)) or (argv[i+1][1:] == '-'): + raise Exception( + 'Error: ' + argv[i] + ' flag should be followed by a positive integer\n') + zeropad_ffid = int(argv[i+1]) + del argv[i:i + 2] elif argv[i] in ('-help', '--help', '-?', '--?'): sys.stderr.write(doc_msg) @@ -276,11 +294,14 @@ def main(): elif (len(tokens) > 4) and (tokens[0] == 'bond'): k = float(tokens[3]) r0 = float(tokens[4]) - bonds_by_type[tokens[1], tokens[2]] = (k, r0) + bonds_by_type[tokens[1].rjust(zeropad_ffid,'0'), + tokens[2].rjust(zeropad_ffid,'0')] = (k, r0) elif (len(tokens) > 5) and (tokens[0] == 'angle'): k = float(tokens[4]) angle0 = float(tokens[5]) - angles_by_type[tokens[1], tokens[2], tokens[3]] = (k, angle0) + angles_by_type[tokens[1].rjust(zeropad_ffid,'0'), + tokens[2].rjust(zeropad_ffid,'0'), + tokens[3].rjust(zeropad_ffid,'0')] = (k, angle0) elif (len(tokens) > 11) and (tokens[0] == 'torsion'): if dihedral_style_name == 'fourier': # http://lammps.sandia.gov/doc/dihedral_fourier.html @@ -292,8 +313,10 @@ def main(): K[i] = float(tokens[5 + 3 * i]) d[i] = float(tokens[5 + 3 * i + 1]) n[i] = float(tokens[5 + 3 * i + 2]) - dihedrals_by_type[tokens[1], tokens[2], - tokens[3], tokens[4]] = (K, n, d) + dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'), + tokens[2].rjust(zeropad_ffid,'0'), + tokens[3].rjust(zeropad_ffid,'0'), + tokens[4].rjust(zeropad_ffid,'0')] = (K, n, d) elif dihedral_style_name == 'opls': # http://lammps.sandia.gov/doc/dihedral_opls.html K1 = float(tokens[5]) @@ -311,8 +334,10 @@ def main(): (float(tokens[16]) != 4.0)))): raise Exception("Error: This parameter file is incompatible with -dihedral-style \"" + dihedral_style_name + "\"\n" + " (See line number " + str(iline + 1) + " of parameter file.)\n") - dihedrals_by_type[tokens[1], tokens[2], - tokens[3], tokens[4]] = (K1, K2, K3, K4) + dihedrals_by_type[tokens[1].rjust(zeropad_ffid,'0'), + tokens[2].rjust(zeropad_ffid,'0'), + tokens[3].rjust(zeropad_ffid,'0'), + tokens[4].rjust(zeropad_ffid,'0')] = (K1, K2, K3, K4) else: assert(False) @@ -320,8 +345,10 @@ def main(): k = float(tokens[5]) angle0 = float(tokens[6]) multiplicity = float(tokens[7]) - impropers_by_type[tokens[1], tokens[2], tokens[ - 3], tokens[4]] = (k / multiplicity, angle0) + impropers_by_type[tokens[1].rjust(zeropad_ffid,'0'), + tokens[2].rjust(zeropad_ffid,'0'), + tokens[3].rjust(zeropad_ffid,'0'), + tokens[4].rjust(zeropad_ffid,'0')] = (k / multiplicity, angle0) elif ((len(tokens) > 0) and (tokens[0] == 'biotype')): # I'm not sure what to do with these, so I'll store them for now and # append them as comments to the .lt file generated by the program. @@ -351,13 +378,28 @@ def main(): " to consider alternate mixing rules.\n\n" + "The offending line from the file is line number " + str(iline) + ":\n" + line + "\n") - - - + + # Zero-pad the atom2ffid values so that they have the same number + # of digits. This is usually not necessary, but it can be helpful + # to remove uncertainty about the meaning of '4*' which could + # pattern match with '4', '4L', '47', '47L'... If you replace '4' + # with '04', '04*' becomes distinguishable from '47*'. + # This can be useful if you want to augment the force field later, + # (for example, adding additional atoms to the LOPLSAA variant of OPLSAA) + + for k in atom2ffid.keys(): + atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid, '0') + + # Horrible hack: for LOPLSAA, uncomment the next 3 lines: + #ki = atom2ffid[k].find('L') + #if ki!=-1: + # atom2ffid[k] = atom2ffid[k].rjust(zeropad_ffid + len(atom2ffid[k]) - ki, '0') + + #sys.stderr.write(" done.\n") #sys.stderr.write("Converting to moltemplate format...\n") - - + + system_is_charged = False for atom_type in atom2charge: if atom2charge[atom_type] != 0.0: @@ -373,10 +415,9 @@ def main(): pair_style_params = "10.0" kspace_style = "" pair_style_link = "http://lammps.sandia.gov/doc/pair_lj.html" - - pair_style_command = " pair_style hybrid " + \ - pair_style_name + " " + pair_style_params + "\n" - + + pair_style_command = " pair_style " + ("hybrid " if use_hybrid else "") + \ + pair_style_name + " " + pair_style_params + "\n" sys.stdout.write("# This file was generated automatically using:\n") sys.stdout.write("# " + g_program_name + " " + " ".join(sys.argv[1:]) + "\n") @@ -442,8 +483,10 @@ def main(): sys.stdout.write(" # --------------- Non-Bonded interactions: ---------------------\n" " # " + pair_style_link + "\n" " # Syntax:\n" - " # pair_coeff AtomType1 AtomType2 pair_style_name parameters...\n\n") - + " # pair_coeff AtomType1 AtomType2 " + + ("PairStyleName " if use_hybrid else "") + + "parameters...\n\n") + sys.stdout.write(" write_once(\"In Settings\") {\n") for atype in atom2vdw_e: assert(atype in atom2vdw_s) @@ -454,7 +497,7 @@ def main(): "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[ atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " "@atom:" + atype + "_b" + atom2ffid[atype] + "_a" + atom2ffid[atype] + "_d" + atom2ffid[atype] + "_i" + atom2ffid[atype] + " " + - pair_style_name + + (pair_style_name if use_hybrid else "") + " " + str(atom2vdw_e[atype]) + " " + str(atom2vdw_s[atype]) + "\n") sys.stdout.write(" } #(end of pair_coeffs)\n\n\n\n") @@ -463,15 +506,18 @@ def main(): sys.stdout.write(" # ------- Bonded Interactions: -------\n" " # " + bond_style_link + "\n" " # Syntax: \n" - " # bond_coeff BondTypeName BondStyle parameters...\n\n") + " # bond_coeff BondTypeName " + + ("BondStyleName " if use_hybrid else "") + + "parameters...\n\n") sys.stdout.write(" write_once(\"In Settings\") {\n") for btype in bonds_by_type: - ffid1 = btype[0] if btype[0] != "0" else "X" - ffid2 = btype[1] if btype[1] != "0" else "X" + ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X" + ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X" (k, r0) = bonds_by_type[btype] - sys.stdout.write(" bond_coeff @bond:" + ffid1 + "-" + ffid2 + " " + - bond_style_name + " " + str(k) + " " + str(r0) + "\n") + sys.stdout.write(" bond_coeff @bond:" + ffid1 + "_" + ffid2 + " " + + (bond_style_name if use_hybrid else "") + + " " + str(k) + " " + str(r0) + "\n") sys.stdout.write(" } #(end of bond_coeffs)\n\n") sys.stdout.write(" # Rules for assigning bond types by atom type:\n" @@ -480,13 +526,13 @@ def main(): sys.stdout.write(" write_once(\"Data Bonds By Type\") {\n") for btype in bonds_by_type: - ffid1 = btype[0] if btype[0] != "0" else "X" - ffid2 = btype[1] if btype[1] != "0" else "X" - sys.stdout.write(" @bond:" + ffid1 + "-" + ffid2) + ffid1 = btype[0] if btype[0] != ("0"*zeropad_ffid) else "X" + ffid2 = btype[1] if btype[1] != ("0"*zeropad_ffid) else "X" + sys.stdout.write(" @bond:" + ffid1 + "_" + ffid2) ffid1 = "@atom:*_b" + btype[0] + \ - "_a*_d*_i*" if btype[0] != "0" else "@atom:*" + "*_a*_d*_i*" if btype[0] != ("0"*zeropad_ffid) else "@atom:*" ffid2 = "@atom:*_b" + btype[1] + \ - "_a*_d*_i*" if btype[1] != "0" else "@atom:*" + "*_a*_d*_i*" if btype[1] != ("0"*zeropad_ffid) else "@atom:*" sys.stdout.write(" " + ffid1 + " " + ffid2 + "\n") sys.stdout.write(" } #(end of bonds by type)\n\n\n\n\n") @@ -494,16 +540,19 @@ def main(): sys.stdout.write(" # ------- Angle Interactions: -------\n" " # " + angle_style_link + "\n" " # Syntax: \n" - " # angle_coeff AngleTypeName AngleStyle parameters...\n\n") + " # angle_coeff AngleTypeName "+ + ("AngleStyleName " if use_hybrid else "") + + "parameters...\n\n") sys.stdout.write(" write_once(\"In Settings\") {\n") for atype in angles_by_type: - ffid1 = atype[0] if atype[0] != "0" else "X" - ffid2 = atype[1] if atype[1] != "0" else "X" - ffid3 = atype[2] if atype[2] != "0" else "X" + ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X" + ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X" + ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X" (k, angle0) = angles_by_type[atype] - sys.stdout.write(" angle_coeff @angle:" + ffid1 + "-" + ffid2 + "-" + ffid3 + " " + - angle_style_name + " " + str(k) + " " + str(angle0) + "\n") + sys.stdout.write(" angle_coeff @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3 + " " + + (angle_style_name if use_hybrid else "") + + " " + str(k) + " " + str(angle0) + "\n") sys.stdout.write(" } #(end of angle_coeffs)\n\n") @@ -513,16 +562,16 @@ def main(): sys.stdout.write(" write_once(\"Data Angles By Type\") {\n") for atype in angles_by_type: - ffid1 = atype[0] if atype[0] != "0" else "X" - ffid2 = atype[1] if atype[1] != "0" else "X" - ffid3 = atype[2] if atype[2] != "0" else "X" - sys.stdout.write(" @angle:" + ffid1 + "-" + ffid2 + "-" + ffid3) + ffid1 = atype[0] if atype[0] != ("0"*zeropad_ffid) else "X" + ffid2 = atype[1] if atype[1] != ("0"*zeropad_ffid) else "X" + ffid3 = atype[2] if atype[2] != ("0"*zeropad_ffid) else "X" + sys.stdout.write(" @angle:" + ffid1 + "_" + ffid2 + "_" + ffid3) ffid1 = "@atom:*_b*_a" + atype[0] + \ - "_d*_i*" if atype[0] != "0" else "@atom:*" + "*_d*_i*" if atype[0] != ("0"*zeropad_ffid) else "@atom:*" ffid2 = "@atom:*_b*_a" + atype[1] + \ - "_d*_i*" if atype[1] != "0" else "@atom:*" + "*_d*_i*" if atype[1] != ("0"*zeropad_ffid) else "@atom:*" ffid3 = "@atom:*_b*_a" + atype[2] + \ - "_d*_i*" if atype[2] != "0" else "@atom:*" + "*_d*_i*" if atype[2] != ("0"*zeropad_ffid) else "@atom:*" sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + "\n") sys.stdout.write(" } #(end of angles by type)\n\n\n\n\n") @@ -530,17 +579,20 @@ def main(): sys.stdout.write(" # ----------- Dihedral Interactions: ------------\n" " # " + dihedral_style_link + "\n" " # Syntax:\n" - " # dihedral_coeff DihedralTypeName DihedralStyle parameters...\n\n") + " # dihedral_coeff DihedralTypeName " + + ("DihedralStyleName " if use_hybrid else "") + + "parameters...\n\n") sys.stdout.write(" write_once(\"In Settings\") {\n") for dtype in dihedrals_by_type: - ffid1 = dtype[0] if dtype[0] != "0" else "X" - ffid2 = dtype[1] if dtype[1] != "0" else "X" - ffid3 = dtype[2] if dtype[2] != "0" else "X" - ffid4 = dtype[3] if dtype[3] != "0" else "X" + ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X" + ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X" + ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X" + ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X" sys.stdout.write(" dihedral_coeff @dihedral:" + - ffid1 + "-" + ffid2 + "-" + ffid3 + "-" + ffid4 + " " + - dihedral_style_name + " ") + ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " + + (dihedral_style_name if use_hybrid else "") + + " ") if dihedral_style_name == 'fourier': # http://lammps.sandia.gov/doc/dihedral_fourier.html (K, n, d) = dihedrals_by_type[dtype] @@ -567,20 +619,22 @@ def main(): sys.stdout.write(" write_once(\"Data Dihedrals By Type\") {\n") for dtype in dihedrals_by_type: - ffid1 = dtype[0] if dtype[0] != "0" else "X" - ffid2 = dtype[1] if dtype[1] != "0" else "X" - ffid3 = dtype[2] if dtype[2] != "0" else "X" - ffid4 = dtype[3] if dtype[3] != "0" else "X" - sys.stdout.write(" @dihedral:" + ffid1 + "-" + - ffid2 + "-" + ffid3 + "-" + ffid4) + ffid1 = dtype[0] if dtype[0] != ("0"*zeropad_ffid) else "X" + ffid2 = dtype[1] if dtype[1] != ("0"*zeropad_ffid) else "X" + ffid3 = dtype[2] if dtype[2] != ("0"*zeropad_ffid) else "X" + ffid4 = dtype[3] if dtype[3] != ("0"*zeropad_ffid) else "X" + sys.stdout.write(" @dihedral:" + + ffid1 + "_" + ffid2 + "_" + + ffid3 + "_" + ffid4) ffid1 = "@atom:*_b*_a*_d" + dtype[0] + \ - "_i*" if dtype[0] != "0" else "@atom:*" + "*_i*" if dtype[0] != ("0"*zeropad_ffid) else "@atom:*" ffid2 = "@atom:*_b*_a*_d" + dtype[1] + \ - "_i*" if dtype[1] != "0" else "@atom:*" + "*_i*" if dtype[1] != ("0"*zeropad_ffid) else "@atom:*" ffid3 = "@atom:*_b*_a*_d" + dtype[2] + \ - "_i*" if dtype[2] != "0" else "@atom:*" + "*_i*" if dtype[2] != ("0"*zeropad_ffid) else "@atom:*" ffid4 = "@atom:*_b*_a*_d" + dtype[3] + \ - "_i*" if dtype[3] != "0" else "@atom:*" + "*_i*" if dtype[3] != ("0"*zeropad_ffid) else "@atom:*" + sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + " " + ffid4 + "\n") sys.stdout.write(" } #(end of dihedrals by type)\n\n\n\n\n") @@ -589,37 +643,41 @@ def main(): sys.stdout.write(" # ---------- Improper Interactions: ----------\n" " # " + improper_style_link + "\n" " # Syntax:\n" - " # improper_coeff ImproperTypeName ImproperStyle parameters\n\n") + " # improper_coeff ImproperTypeName " + + ("ImproperStyleName " if use_hybrid else "") + + "parameters\n\n") sys.stdout.write(" write_once(\"In Settings\") {\n") for itype in impropers_by_type: - ffid1 = itype[0] if itype[0] != "0" else "X" - ffid2 = itype[1] if itype[1] != "0" else "X" - ffid3 = itype[2] if itype[2] != "0" else "X" - ffid4 = itype[3] if itype[3] != "0" else "X" + ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X" + ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X" + ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X" + ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X" (k, angle0) = impropers_by_type[itype] sys.stdout.write(" improper_coeff @improper:" + - ffid1 + "-" + ffid2 + "-" + ffid3 + "-" + ffid4 + " " + - improper_style_name + " " + str(k) + " " + str(angle0) + "\n") + ffid1 + "_" + ffid2 + "_" + ffid3 + "_" + ffid4 + " " + + (improper_style_name if use_hybrid else "") + + " " + str(k) + " " + str(angle0) + "\n") sys.stdout.write(" } #(end of improper_coeffs)\n\n") - sys.stdout.write(" # Rules for creating dihedral interactions according to atom type:\n" + sys.stdout.write(" # Rules for creating improper interactions according to atom type:\n" " # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4\n" " # (* = wildcard)\n") sys.stdout.write(" write_once(\"Data Impropers By Type (opls_imp.py)\") {\n") for itype in impropers_by_type: - ffid1 = itype[0] if itype[0] != "0" else "X" - ffid2 = itype[1] if itype[1] != "0" else "X" - ffid3 = itype[2] if itype[2] != "0" else "X" - ffid4 = itype[3] if itype[3] != "0" else "X" - sys.stdout.write(" @improper:" + ffid1 + "-" + - ffid2 + "-" + ffid3 + "-" + ffid4) - ffid1 = "@atom:*_b*_a*_d*_i" + itype[0] if itype[0] != "0" else "@atom:*" - ffid2 = "@atom:*_b*_a*_d*_i" + itype[1] if itype[1] != "0" else "@atom:*" - ffid3 = "@atom:*_b*_a*_d*_i" + itype[2] if itype[2] != "0" else "@atom:*" - ffid4 = "@atom:*_b*_a*_d*_i" + itype[3] if itype[3] != "0" else "@atom:*" + ffid1 = itype[0] if itype[0] != ("0"*zeropad_ffid) else "X" + ffid2 = itype[1] if itype[1] != ("0"*zeropad_ffid) else "X" + ffid3 = itype[2] if itype[2] != ("0"*zeropad_ffid) else "X" + ffid4 = itype[3] if itype[3] != ("0"*zeropad_ffid) else "X" + sys.stdout.write(" @improper:" + + ffid1 + "_" + ffid2 + "_" + + ffid3 + "_" + ffid4) + ffid1 = "@atom:*_b*_a*_d*_i" + itype[0]+"*" if itype[0] != ("0"*zeropad_ffid) else "@atom:*" + ffid2 = "@atom:*_b*_a*_d*_i" + itype[1]+"*" if itype[1] != ("0"*zeropad_ffid) else "@atom:*" + ffid3 = "@atom:*_b*_a*_d*_i" + itype[2]+"*" if itype[2] != ("0"*zeropad_ffid) else "@atom:*" + ffid4 = "@atom:*_b*_a*_d*_i" + itype[3]+"*" if itype[3] != ("0"*zeropad_ffid) else "@atom:*" sys.stdout.write(" " + ffid1 + " " + ffid2 + " " + ffid3 + " " + ffid4 + "\n") sys.stdout.write(" } #(end of impropers by type)\n\n\n\n\n") @@ -639,10 +697,18 @@ def main(): sys.stdout.write(" write_once(\"In Init\") {\n") sys.stdout.write(" units real\n") sys.stdout.write(" atom_style full\n") - sys.stdout.write(" bond_style hybrid " + bond_style_name + "\n") - sys.stdout.write(" angle_style hybrid " + angle_style_name + "\n") - sys.stdout.write(" dihedral_style hybrid " + dihedral_style_name + "\n") - sys.stdout.write(" improper_style hybrid " + improper_style_name + "\n") + sys.stdout.write(" bond_style " + + ("hybrid " if use_hybrid else "") + + bond_style_name + "\n") + sys.stdout.write(" angle_style " + + ("hybrid " if use_hybrid else "") + + angle_style_name + "\n") + sys.stdout.write(" dihedral_style " + + ("hybrid " if use_hybrid else "") + + dihedral_style_name + "\n") + sys.stdout.write(" improper_style " + + ("hybrid " if use_hybrid else "") + + improper_style_name + "\n") sys.stdout.write(pair_style_command) sys.stdout.write(" pair_modify mix " + mixing_style + "\n") sys.stdout.write(" " + special_bonds_command + "\n") diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno/README b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/cooke_deserno/README rename to tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/README diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno/gen_potential-cooke.py b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/cooke_deserno/gen_potential-cooke.py rename to tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/gen_potential-cooke.py diff --git a/tools/moltemplate/moltemplate/force_fields/cooke_deserno/tabulated_potential.dat b/tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/cooke_deserno/tabulated_potential.dat rename to tools/moltemplate/moltemplate/force_fields/cooke_deserno_supporting_files/tabulated_potential.dat diff --git a/tools/moltemplate/moltemplate/force_fields/gaff.lt b/tools/moltemplate/moltemplate/force_fields/gaff.lt index 683dbf4ee4..d9e367e8ce 100644 --- a/tools/moltemplate/moltemplate/force_fields/gaff.lt +++ b/tools/moltemplate/moltemplate/force_fields/gaff.lt @@ -30,15 +30,14 @@ #(See "Inheritance" and "short names vs. full names" in the moltemplate manual.) #################################################################### # Moltemplate can not assign atom charge. You must assign atomic -# charges yourself. (Moltemplate is only a simple text manipulation tool.) +# charges yourself. (Moltemplate is only a simple text manipulation tool. +# You can do this afterwards using commands like "set atom 70 charge -0.212" +# For details, see http://lammps.sandia.gov/doc/set.html) #################################################################### - - - GAFF { # ---------------------------------------------------------------------- diff --git a/tools/moltemplate/moltemplate/force_fields/gaff2.lt b/tools/moltemplate/moltemplate/force_fields/gaff2.lt new file mode 100644 index 0000000000..9063b28cb9 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/gaff2.lt @@ -0,0 +1,13357 @@ +# This is the 2.1 version of GAFF (April 2016) +#################################################################### +# This moltemplate (LT) file was generated automatically using +# amberparm2lt.sh gaff2.dat GAFF2 > gaff2.lt +#################################################################### +# WARNING: As of 2017-10-03 this file has not yet been tested with +# moltemplate. Please report issues to jewett.aij -at- gmail.com +#################################################################### +# Background information and usage explanation: +# This file contanis a list of atom types and rules for generating bonded +# interactions between these atoms (hopefully) according to AMBER conventions. +# By using the atom types shown below in your own molecules, bonds and angular +# interactions will be automatically generated. +# AMBER (GAFF) force-field parameters will also be assigned to each angle +# interaction (according to these atom types). +# One way to apply the GAFF force field to a particular type of molecule, is +# to use the "inherits" keyword when you define that molecule. For example: +# import("gaff.lt") +# MoleculeType inherits GAFF { +# write_once("Data Atoms") { +# $atom:C1 $mol:... @atom:cx 0.0 4.183 3.194 13.285 +# $atom:C2 $mol:... @atom:cx 0.0 4.291 4.618 13.382 +# : : : +# } +# } +#(See "Inheritance" and "short names vs. full names" in the moltemplate manual.) +#################################################################### +# Moltemplate can not assign atom charge. You must assign atomic +# charges yourself. (Moltemplate is only a simple text manipulation tool. +# You can do this afterwards using commands like "set atom 70 charge -0.212" +# For details, see http://lammps.sandia.gov/doc/set.html) +#################################################################### + + +GAFF2 { + + # ---------------------------------------------------------------------- + # The basic atom nomenclature and conventions are explained here: + # http://ambermd.org/antechamber/gaff.pdf + # For reference, the original gaff.dat file and format documentation are here: + # http://ambermd.org/AmberTools-get.html + # http://ambermd.org/formats.html#parm.dat + # ---------------------------------------------------------------------- + + write_once("Data Masses") { + @atom:c 12.01 # Sp2 C carbonyl group + @atom:cs 12.01 # Sp2 C in c=S + @atom:c1 12.01 # Sp C + @atom:c2 12.01 # Sp2 C + @atom:c3 12.01 # Sp3 C + @atom:ca 12.01 # Sp2 C in pure aromatic systems + @atom:cp 12.01 # Head Sp2 C that connect two rings in biphenyl sys. + @atom:cq 12.01 # Head Sp2 C that connect two rings in biphenyl sys. identical to cp + @atom:cc 12.01 # Sp2 carbons in non-pure aromatic systems + @atom:cd 12.01 # Sp2 carbons in non-pure aromatic systems, identical to cc + @atom:ce 12.01 # Inner Sp2 carbons in conjugated systems + @atom:cf 12.01 # Inner Sp2 carbons in conjugated systems, identical to ce + @atom:cg 12.01 # Inner Sp carbons in conjugated systems + @atom:ch 12.01 # Inner Sp carbons in conjugated systems, identical to cg + @atom:cx 12.01 # Sp3 carbons in triangle systems + @atom:cy 12.01 # Sp3 carbons in square systems + @atom:cu 12.01 # Sp2 carbons in triangle systems + @atom:cv 12.01 # Sp2 carbons in square systems + @atom:cz 12.01 # Sp2 carbon in guanidine group + @atom:h1 1.008 # H bonded to aliphatic carbon with 1 electrwd. group + @atom:h2 1.008 # H bonded to aliphatic carbon with 2 electrwd. group + @atom:h3 1.008 # H bonded to aliphatic carbon with 3 electrwd. group + @atom:h4 1.008 # H bonded to non-sp3 carbon with 1 electrwd. group + @atom:h5 1.008 # H bonded to non-sp3 carbon with 2 electrwd. group + @atom:ha 1.008 # H bonded to aromatic carbon + @atom:hc 1.008 # H bonded to aliphatic carbon without electrwd. group + @atom:hn 1.008 # H bonded to nitrogen atoms + @atom:ho 1.008 # Hydroxyl group + @atom:hp 1.008 # H bonded to phosphate + @atom:hs 1.008 # Hydrogen bonded to sulphur + @atom:hw 1.008 # Hydrogen in water + @atom:hx 1.008 # H bonded to C next to positively charged group + @atom:f 19.00 # Fluorine + @atom:cl 35.45 # Chlorine + @atom:br 79.90 # Bromine + @atom:i 126.9 # Iodine + @atom:n 14.01 # Sp2 nitrogen in amide groups + @atom:n1 14.01 # Sp N + @atom:n2 14.01 # aliphatic Sp2 N with two connected atoms + @atom:n3 14.01 # Sp3 N with three connected atoms + @atom:n4 14.01 # Sp3 N with four connected atoms + @atom:na 14.01 # Sp2 N with three connected atoms + @atom:nb 14.01 # Sp2 N in pure aromatic systems + @atom:nc 14.01 # Sp2 N in non-pure aromatic systems + @atom:nd 14.01 # Sp2 N in non-pure aromatic systems, identical to nc + @atom:ne 14.01 # Inner Sp2 N in conjugated systems + @atom:nf 14.01 # Inner Sp2 N in conjugated systems, identical to ne + @atom:nh 14.01 # Amine N connected one or more aromatic rings + @atom:no 14.01 # Nitro N + @atom:ns 14.01 # amind N, with 1 attached hydrogen atom + @atom:nt 14.01 # amide N, with 2 attached hydrogen atoms + @atom:nx 14.01 # like n4, but only has one hydrogen atom + @atom:ny 14.01 # like n4, but only has two hydrogen atoms + @atom:nz 14.01 # like n4, but only has three three hydrogen atoms + @atom:n+ 14.01 # NH4+ + @atom:nu 14.01 # like nh, but only has one attached hydrogen atom + @atom:nv 14.01 # like nh, but only has two attached hydrogen atoms + @atom:n7 14.01 # like n3, but only has one attached hydrogen atom + @atom:n8 14.01 # like n3, but only has two attached hydrogen atoms + @atom:n9 14.01 # NH3 + @atom:o 16.00 # Oxygen with one connected atom + @atom:oh 16.00 # Oxygen in hydroxyl group + @atom:os 16.00 # Ether and ester oxygen + @atom:ow 16.00 # Oxygen in water + @atom:p2 30.97 # Phosphate with two connected atoms + @atom:p3 30.97 # Phosphate with three connected atoms, such as PH3 + @atom:p4 30.97 # Phosphate with three connected atoms, such as O=P(CH3)2 + @atom:p5 30.97 # Phosphate with four connected atoms, such as O=P(OH)3 + @atom:pb 30.97 # Sp2 P in pure aromatic systems + @atom:pc 30.97 # Sp2 P in non-pure aromatic systems + @atom:pd 30.97 # Sp2 P in non-pure aromatic systems, identical to pc + @atom:pe 30.97 # Inner Sp2 P in conjugated systems + @atom:pf 30.97 # Inner Sp2 P in conjugated systems, identical to pe + @atom:px 30.97 # Special p4 in conjugated systems + @atom:py 30.97 # Special p5 in conjugated systems + @atom:s 32.06 # S with one connected atom + @atom:s2 32.06 # S with two connected atom, involved at least one double bond + @atom:s4 32.06 # S with three connected atoms + @atom:s6 32.06 # S with four connected atoms + @atom:sh 32.06 # Sp3 S connected with hydrogen + @atom:ss 32.06 # Sp3 S in thio-ester and thio-ether + @atom:sx 32.06 # Special s4 in conjugated systems + @atom:sy 32.06 # Special s6 in conjugated systems + } # (end of masses) + + write_once("In Settings") { + pair_coeff @atom:hc @atom:hc lj/charmm/coul/long 0.0208 2.60017699876 + pair_coeff @atom:ha @atom:ha lj/charmm/coul/long 0.0161 2.62547852236 + pair_coeff @atom:hn @atom:hn lj/charmm/coul/long 0.0100 1.10649620793 + pair_coeff @atom:ho @atom:ho lj/charmm/coul/long 0.0047 0.537924646013 + pair_coeff @atom:hs @atom:hs lj/charmm/coul/long 0.0124 1.08903459305 + pair_coeff @atom:hp @atom:hp lj/charmm/coul/long 0.0144 1.07460203382 + pair_coeff @atom:o @atom:o lj/charmm/coul/long 0.1463 3.04812087425 + pair_coeff @atom:os @atom:os lj/charmm/coul/long 0.0726 3.15609779888 + pair_coeff @atom:oh @atom:oh lj/charmm/coul/long 0.0930 3.24287133403 + pair_coeff @atom:c3 @atom:c3 lj/charmm/coul/long 0.1078 3.39770953124 + pair_coeff @atom:c2 @atom:c2 lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:c1 @atom:c1 lj/charmm/coul/long 0.1596 3.47895949434 + pair_coeff @atom:n @atom:n lj/charmm/coul/long 0.1636 3.18086478325 + pair_coeff @atom:s @atom:s lj/charmm/coul/long 0.2824 3.53241341743 + pair_coeff @atom:p2 @atom:p2 lj/charmm/coul/long 0.2295 3.6940224449 + pair_coeff @atom:f @atom:f lj/charmm/coul/long 0.0832 3.03422285424 + pair_coeff @atom:cl @atom:cl lj/charmm/coul/long 0.2638 3.46595237305 + pair_coeff @atom:br @atom:br lj/charmm/coul/long 0.3932 3.61259430206 + pair_coeff @atom:i @atom:i lj/charmm/coul/long 0.4955 3.84119891313 + pair_coeff @atom:n1 @atom:n1 lj/charmm/coul/long 0.1098 3.27351824993 + pair_coeff @atom:n2 @atom:n2 lj/charmm/coul/long 0.0941 3.38416787073 + pair_coeff @atom:n3 @atom:n3 lj/charmm/coul/long 0.0858 3.36510263816 + pair_coeff @atom:na @atom:na lj/charmm/coul/long 0.2042 3.20580994736 + pair_coeff @atom:nh @atom:nh lj/charmm/coul/long 0.2150 3.18995195017 + pair_coeff @atom:n+ @atom:n+ lj/charmm/coul/long 0.7828 2.85586493087 + pair_coeff @atom:n9 @atom:n9 lj/charmm/coul/long 0.0095 4.04468018036 + pair_coeff @atom:h1 @atom:h1 lj/charmm/coul/long 0.0208 2.42199725514 + pair_coeff @atom:h2 @atom:h2 lj/charmm/coul/long 0.0208 2.24381751151 + pair_coeff @atom:h3 @atom:h3 lj/charmm/coul/long 0.0208 2.06563776788 + pair_coeff @atom:hx @atom:hx lj/charmm/coul/long 0.0208 1.88745802425 + pair_coeff @atom:h4 @atom:h4 lj/charmm/coul/long 0.0161 2.53638865055 + pair_coeff @atom:h5 @atom:h5 lj/charmm/coul/long 0.0161 2.44729877873 + pair_coeff @atom:cx @atom:cx lj/charmm/coul/long 0.1078 3.39770953124 + pair_coeff @atom:cy @atom:cy lj/charmm/coul/long 0.1078 3.39770953124 + pair_coeff @atom:c @atom:c lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:cs @atom:cs lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:ca @atom:ca lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:cc @atom:cc lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:cd @atom:cd lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:ce @atom:ce lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:cf @atom:cf lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:cp @atom:cp lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:cq @atom:cq lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:cz @atom:cz lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:cg @atom:cg lj/charmm/coul/long 0.1596 3.47895949434 + pair_coeff @atom:ch @atom:ch lj/charmm/coul/long 0.1596 3.47895949434 + pair_coeff @atom:cu @atom:cu lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:cv @atom:cv lj/charmm/coul/long 0.0988 3.31521230994 + pair_coeff @atom:nb @atom:nb lj/charmm/coul/long 0.0941 3.38416787073 + pair_coeff @atom:nc @atom:nc lj/charmm/coul/long 0.0941 3.38416787073 + pair_coeff @atom:nd @atom:nd lj/charmm/coul/long 0.0941 3.38416787073 + pair_coeff @atom:ne @atom:ne lj/charmm/coul/long 0.0941 3.38416787073 + pair_coeff @atom:nf @atom:nf lj/charmm/coul/long 0.0941 3.38416787073 + pair_coeff @atom:no @atom:no lj/charmm/coul/long 0.0858 3.36510263816 + pair_coeff @atom:n7 @atom:n7 lj/charmm/coul/long 0.0522 3.50764643306 + pair_coeff @atom:n8 @atom:n8 lj/charmm/coul/long 0.0323 3.65019022796 + pair_coeff @atom:n4 @atom:n4 lj/charmm/coul/long 3.8748 2.49950544361 + pair_coeff @atom:nx @atom:nx lj/charmm/coul/long 2.5453 2.58859531543 + pair_coeff @atom:ny @atom:ny lj/charmm/coul/long 1.6959 2.67768518724 + pair_coeff @atom:nz @atom:nz lj/charmm/coul/long 1.1450 2.76677505906 + pair_coeff @atom:ns @atom:ns lj/charmm/coul/long 0.1174 3.26995465506 + pair_coeff @atom:nt @atom:nt lj/charmm/coul/long 0.0851 3.35904452688 + pair_coeff @atom:nu @atom:nu lj/charmm/coul/long 0.1545 3.27904182199 + pair_coeff @atom:nv @atom:nv lj/charmm/coul/long 0.1120 3.3681316938 + pair_coeff @atom:s2 @atom:s2 lj/charmm/coul/long 0.2824 3.53241341743 + pair_coeff @atom:s4 @atom:s4 lj/charmm/coul/long 0.2824 3.53241341743 + pair_coeff @atom:s6 @atom:s6 lj/charmm/coul/long 0.2824 3.53241341743 + pair_coeff @atom:sx @atom:sx lj/charmm/coul/long 0.2824 3.53241341743 + pair_coeff @atom:sy @atom:sy lj/charmm/coul/long 0.2824 3.53241341743 + pair_coeff @atom:sh @atom:sh lj/charmm/coul/long 0.2824 3.53241341743 + pair_coeff @atom:ss @atom:ss lj/charmm/coul/long 0.2824 3.53241341743 + pair_coeff @atom:p3 @atom:p3 lj/charmm/coul/long 0.2295 3.6940224449 + pair_coeff @atom:p4 @atom:p4 lj/charmm/coul/long 0.2295 3.6940224449 + pair_coeff @atom:p5 @atom:p5 lj/charmm/coul/long 0.2295 3.6940224449 + pair_coeff @atom:pb @atom:pb lj/charmm/coul/long 0.2295 3.6940224449 + pair_coeff @atom:px @atom:px lj/charmm/coul/long 0.2295 3.6940224449 + pair_coeff @atom:py @atom:py lj/charmm/coul/long 0.2295 3.6940224449 + pair_coeff @atom:pc @atom:pc lj/charmm/coul/long 0.2295 3.6940224449 + pair_coeff @atom:pd @atom:pd lj/charmm/coul/long 0.2295 3.6940224449 + pair_coeff @atom:pe @atom:pe lj/charmm/coul/long 0.2295 3.6940224449 + pair_coeff @atom:pf @atom:pf lj/charmm/coul/long 0.2295 3.6940224449 + } # (end of pair_coeffs) + + write_once("In Settings") { + bond_coeff @bond:ow-hw harmonic 612.98 0.957 # TIP3P_Water 1 + bond_coeff @bond:hw-hw harmonic 15.17 1.514 # TIP3P_Water 1 + bond_coeff @bond:br-br harmonic 81.01 2.542 # SOURCE1 4 + bond_coeff @bond:br-c1 harmonic 227.01 1.787 # SOURCE2 4 0.0024 + bond_coeff @bond:br-c2 harmonic 168.91 1.893 # SOURCE1_SOURCE5 25 0.0078 + bond_coeff @bond:br-c harmonic 146.48 1.946 # SOURCE2 2 0.0285 + bond_coeff @bond:br-c3 harmonic 134.73 1.978 # SOURCE1_SOURCE5 146 0.0118 + bond_coeff @bond:br-ca harmonic 162.15 1.908 # SOURCE1_SOURCE5 462 0.0052 + bond_coeff @bond:br-cc harmonic 172.53 1.885 # SOURCE4_SOURCE5 128 0.0078 + bond_coeff @bond:br-cx harmonic 154.63 1.926 # SOURCE1_SOURCE5 11 0.0019 + bond_coeff @bond:br-n1 harmonic 141.51 1.860 # SOUECE3 1 + bond_coeff @bond:br-n2 harmonic 88.47 2.038 # SOURCE3 5 0.1082 + bond_coeff @bond:br-n harmonic 136.53 1.873 # SOURCE3 4 0.0046 + bond_coeff @bond:br-n3 harmonic 110.41 1.952 # SOURCE3 2 + bond_coeff @bond:br-n4 harmonic 118.29 1.926 # SOURCE3 3 0.0013 + bond_coeff @bond:br-na harmonic 96.95 2.002 # SOURCE3 7 0.2156 + bond_coeff @bond:br-nh harmonic 112.77 1.944 # SOURCE3 1 + bond_coeff @bond:br-no harmonic 75.65 2.101 # SOURCE3 1 + bond_coeff @bond:br-o harmonic 193.58 1.800 # SOUECE3 1 + bond_coeff @bond:br-oh harmonic 160.87 1.866 # SOURCE3 1 + bond_coeff @bond:br-os harmonic 151.88 1.887 # SOURCE3 2 + bond_coeff @bond:br-p2 harmonic 133.12 2.210 # SOURCE3 9 0.0510 + bond_coeff @bond:br-p3 harmonic 126.80 2.231 # SOURCE3 3 0.0101 + bond_coeff @bond:br-p4 harmonic 145.88 2.171 # SOUECE3 1 + bond_coeff @bond:br-p5 harmonic 137.54 2.196 # SOURCE3 3 0.0099 + bond_coeff @bond:br-s harmonic 169.20 2.220 # SOUECE3 1 + bond_coeff @bond:br-s4 harmonic 128.80 2.341 # SOURCE3 1 + bond_coeff @bond:br-s6 harmonic 171.57 2.214 # SOURCE3 3 0.0443 + bond_coeff @bond:br-sh harmonic 173.58 2.209 # SOURCE3 1 + bond_coeff @bond:br-ss harmonic 176.02 2.203 # SOURCE3 3 0.0035 + bond_coeff @bond:c1-c1 harmonic 837.28 1.198 # SOURCE1_SOURCE5 659 0.0039 + bond_coeff @bond:c1-c2 harmonic 535.85 1.307 # SOURCE1 18 + bond_coeff @bond:c1-c3 harmonic 295.86 1.467 # SOURCE1_SOURCE5 795 0.0034 + bond_coeff @bond:c1-ca harmonic 325.62 1.440 # SOUECE3 1 + bond_coeff @bond:c1-ce harmonic 518.69 1.315 # SOURCE4 6 0.0086 + bond_coeff @bond:c1-cg harmonic 776.82 1.216 # SOURCE3_SOURCE5 179 0.0036 + bond_coeff @bond:c1-ch harmonic 765.43 1.219 # SOURCE3_SOURCE5 13 0.0016 + bond_coeff @bond:c1-cl harmonic 261.49 1.631 # SOURCE2 6 0.0050 + bond_coeff @bond:c1-cx harmonic 320.55 1.444 # SOURCE1_SOURCE5 24 0.0043 + bond_coeff @bond:c1-f harmonic 482.19 1.270 # SOURCE2 2 0.0085 + bond_coeff @bond:c1-ha harmonic 433.72 1.067 # SOURCE3_SOURCE5 343 0.0013 + bond_coeff @bond:c1-hc harmonic 448.21 1.060 # SOUECE3 1 + bond_coeff @bond:c1-i harmonic 153.51 1.989 # SOURCE2 4 0.0032 + bond_coeff @bond:c1-n1 harmonic 891.54 1.153 # SOURCE1_SOURCE5 481 0.0035 + bond_coeff @bond:c1-n2 harmonic 736.75 1.197 # SOURCE3_SOURCE5 36 0.0076 + bond_coeff @bond:c1-n3 harmonic 400.99 1.347 # SOURCE2_SOURCE5 10 0.0093 + bond_coeff @bond:c1-n4 harmonic 309.65 1.417 # SOURCE3 3 0.0032 + bond_coeff @bond:c1-n harmonic 428.86 1.330 # SOUECE3 1 + bond_coeff @bond:c1-na harmonic 379.52 1.362 # SOURCE3 8 0.0034 + bond_coeff @bond:c1-ne harmonic 720.51 1.202 # SOURCE4_SOURCE5 31 0.0124 + bond_coeff @bond:c1-nf harmonic 720.51 1.202 # SOURCE4_SOURCE5 21 0.0141 + bond_coeff @bond:c1-nh harmonic 409.04 1.342 # SOURCE4_SOURCE5 33 0.0061 + bond_coeff @bond:c1-no harmonic 323.48 1.405 # SOURCE3 3 0.0005 + bond_coeff @bond:c1-o harmonic 794.98 1.172 # SOURCE2_SOURCE5 31 0.0068 + bond_coeff @bond:c1-oh harmonic 422.21 1.326 # SOURCE3 1 + bond_coeff @bond:c1-os harmonic 435.38 1.318 # SOURCE3_SOURCE5 8 0.0079 + bond_coeff @bond:c1-p2 harmonic 215.98 1.770 # SOUECE3 1 + bond_coeff @bond:c1-p3 harmonic 203.86 1.790 # SOUECE3 1 + bond_coeff @bond:c1-p4 harmonic 203.86 1.790 # SOUECE3 1 + bond_coeff @bond:c1-p5 harmonic 226.96 1.753 # SOURCE3 2 + bond_coeff @bond:c1-s2 harmonic 380.51 1.595 # SOURCE3 1 + bond_coeff @bond:c1-s harmonic 370.61 1.603 # SOURCE1_SOURCE5 37 0.0043 + bond_coeff @bond:c1-s4 harmonic 239.03 1.746 # SOURCE3 2 + bond_coeff @bond:c1-s6 harmonic 256.65 1.722 # SOURCE3 2 + bond_coeff @bond:c1-sh harmonic 291.39 1.680 # SOUECE3 1 + bond_coeff @bond:c1-ss harmonic 282.80 1.690 # SOURCE1_SOURCE5 49 0.0113 + bond_coeff @bond:c2-c2 harmonic 481.83 1.334 # SOURCE1_SOURCE5 3727 0.0053 + bond_coeff @bond:c2-c3 harmonic 255.56 1.510 # SOURCE1_SOURCE5 10204 0.0042 + bond_coeff @bond:c2-ca harmonic 398.37 1.385 # SOUECE3_SOURCE5 9 0.0149 + bond_coeff @bond:c2-cc harmonic 437.98 1.359 # SOURCE1_SOURCE5 882 0.0181 + bond_coeff @bond:c2-cd harmonic 437.98 1.359 # SOURCE1_SOURCE5 882 0.0181 + bond_coeff @bond:c2-ce harmonic 460.51 1.346 # SOURCE3_SOURCE5 3239 0.0058 + bond_coeff @bond:c2-cf harmonic 460.51 1.346 # SOURCE3_SOURCE5 3177 0.0057 + bond_coeff @bond:c2-cl harmonic 192.70 1.731 # SOURCE1_SOURCE5 290 0.0098 + bond_coeff @bond:c2-cu harmonic 500.05 1.325 # SOURCE2_SOURCE5 11 0.0010 + bond_coeff @bond:c2-cx harmonic 278.37 1.485 # SOURCE4_SOURCE5 102 0.0061 + bond_coeff @bond:c2-cy harmonic 255.91 1.509 # SOURCE4_SOURCE5 30 0.0063 + bond_coeff @bond:c2-f harmonic 368.08 1.339 # SOURCE1_SOURCE5 35 0.0085 + bond_coeff @bond:c2-h4 harmonic 394.23 1.087 # SOURCE3_SOURCE5 517 0.0028 + bond_coeff @bond:c2-h5 harmonic 386.13 1.091 # SOURCE4_SOURCE5 116 0.0021 + bond_coeff @bond:c2-ha harmonic 392.18 1.088 # SOURCE3_SOURCE5 5991 0.0019 + bond_coeff @bond:c2-hc harmonic 393.86 1.087 # SOURCE3 789 0.0046 + bond_coeff @bond:c2-hx harmonic 401.39 1.083 # SOURCE3 3 0.0008 + bond_coeff @bond:c2-i harmonic 98.09 2.170 # SOURCE3_SOURCE5 7 0.0194 + bond_coeff @bond:c2-n1 harmonic 470.94 1.306 # SOURCE3 4 0.0161 + bond_coeff @bond:c2-n2 harmonic 518.67 1.282 # SOURCE1_SOURCE5 1004 0.0051 + bond_coeff @bond:c2-n3 harmonic 412.66 1.340 # SOUECE3 1 + bond_coeff @bond:c2-n harmonic 330.19 1.399 # SOURCE3_SOURCE5 174 0.0100 + bond_coeff @bond:c2-n4 harmonic 221.45 1.512 # SOURCE3_SOURCE5 21 0.0133 + bond_coeff @bond:c2-na harmonic 327.66 1.401 # SOURCE3_SOURCE5 65 0.0179 + bond_coeff @bond:c2-nc harmonic 458.17 1.313 # SOURCE1 99 0.0095 + bond_coeff @bond:c2-nd harmonic 458.17 1.313 # SOURCE1 99 + bond_coeff @bond:c2-ne harmonic 498.75 1.292 # SOURCE3_SOURCE5 310 0.0099 + bond_coeff @bond:c2-nf harmonic 498.75 1.292 # SOURCE3_SOURCE5 273 0.0098 + bond_coeff @bond:c2-nh harmonic 345.39 1.387 # SOURCE3_SOURCE5 1559 0.0120 + bond_coeff @bond:c2-no harmonic 276.95 1.448 # SOURCE4_SOURCE5 27 0.0139 + bond_coeff @bond:c2-o harmonic 635.23 1.225 # SOURCE4_SOURCE5 35 0.0033 + bond_coeff @bond:c2-oh harmonic 402.33 1.339 # SOURCE1_SOURCE5 85 0.0126 + bond_coeff @bond:c2-os harmonic 371.26 1.360 # SOURCE1_SOURCE5 548 0.0107 + bond_coeff @bond:c2-p2 harmonic 292.48 1.669 # SOURCE3_SOURCE5 87 0.0126 + bond_coeff @bond:c2-p3 harmonic 179.93 1.834 # SOURCE3 5 0.0042 + bond_coeff @bond:c2-p4 harmonic 186.11 1.822 # SOUECE3 1 + bond_coeff @bond:c2-p5 harmonic 166.18 1.863 # SOURCE4_SOURCE5 15 0.0083 + bond_coeff @bond:c2-pe harmonic 275.11 1.689 # SOURCE3_SOURCE5 60 0.0472 + bond_coeff @bond:c2-pf harmonic 275.11 1.689 # SOURCE3_SOURCE5 8 0.0019 + bond_coeff @bond:c2-s2 harmonic 362.64 1.610 # SOURCE2 1 + bond_coeff @bond:c2-s harmonic 247.65 1.734 # SOURCE3 4 0.0034 + bond_coeff @bond:c2-s4 harmonic 229.42 1.760 # SOUECE3 1 + bond_coeff @bond:c2-s6 harmonic 229.42 1.760 # SOUECE3 1 + bond_coeff @bond:c2-sh harmonic 215.23 1.782 # SOURCE4_SOURCE5 13 0.0077 + bond_coeff @bond:c2-ss harmonic 246.19 1.736 # SOURCE1 209 0.0155 + bond_coeff @bond:c3-c3 harmonic 232.52 1.538 # SOURCE1_SOURCE5 88072 0.0058 + bond_coeff @bond:c3-ca harmonic 250.32 1.516 # SOURCE1_SOURCE5 10699 0.0054 + bond_coeff @bond:c3-cc harmonic 262.64 1.502 # SOURCE3_SOURCE5 3926 0.0049 + bond_coeff @bond:c3-cd harmonic 262.64 1.502 # SOURCE3_SOURCE5 3926 0.0049 + bond_coeff @bond:c3-ce harmonic 250.06 1.516 # SOURCE3_SOURCE5 1210 0.0060 + bond_coeff @bond:c3-cf harmonic 250.23 1.516 # SOURCE3_SOURCE5 345 0.0071 + bond_coeff @bond:c3-cl harmonic 155.52 1.804 # SOURCE1_SOURCE5 1173 0.0119 + bond_coeff @bond:c3-cu harmonic 284.82 1.478 # SOURCE1 7 + bond_coeff @bond:c3-cv harmonic 274.17 1.489 # SOURCE1 11 + bond_coeff @bond:c3-cx harmonic 247.95 1.518 # SOURCE1_SOURCE5 1561 0.0054 + bond_coeff @bond:c3-cy harmonic 236.93 1.532 # SOURCE1_SOURCE5 522 0.0055 + bond_coeff @bond:c3-f harmonic 352.65 1.350 # SOURCE1_SOURCE5 2188 0.0139 + bond_coeff @bond:c3-h1 harmonic 375.92 1.097 # SOURCE3_SOURCE5 112144 0.0055 + bond_coeff @bond:c3-h2 harmonic 377.33 1.096 # SOURCE3_SOURCE5 2681 0.0032 + bond_coeff @bond:c3-h3 harmonic 379.47 1.095 # SOURCE4_SOURCE5 64 0.0028 + bond_coeff @bond:c3-hc harmonic 375.92 1.097 # SOURCE3_SOURCE5 133628 0.0015 + bond_coeff @bond:c3-hx harmonic 386.49 1.091 # SOURCE3_SOURCE5 6495 0.0022 + bond_coeff @bond:c3-i harmonic 88.97 2.212 # SOURCE1_SOURCE5 35 0.0128 + bond_coeff @bond:c3-n1 harmonic 292.28 1.433 # SOURCE3_SOURCE5 7 0.0033 + bond_coeff @bond:c3-n2 harmonic 259.91 1.466 # SOURCE1_SOURCE5 816 0.0087 + bond_coeff @bond:c3-n harmonic 263.77 1.462 # SOURCE1_SOURCE5 4576 0.0061 + bond_coeff @bond:c3-n3 harmonic 261.19 1.465 # SOURCE1_SOURCE5 15206 0.0039 + bond_coeff @bond:c3-n4 harmonic 222.58 1.511 # SOURCE1_SOURCE5 2375 0.0125 + bond_coeff @bond:c3-na harmonic 262.85 1.463 # SOURCE3_SOURCE5 1732 0.0077 + bond_coeff @bond:c3-nc harmonic 269.31 1.456 # SOURCE3 9 0.0109 + bond_coeff @bond:c3-nd harmonic 269.31 1.456 # SOURCE3 9 + bond_coeff @bond:c3-nh harmonic 261.84 1.464 # SOURCE3_SOURCE5 3492 0.0064 + bond_coeff @bond:c3-no harmonic 206.37 1.533 # SOURCE1_SOURCE5 150 0.0187 + bond_coeff @bond:c3-o harmonic 438.11 1.317 # SOURCE4 8 0.0193 + bond_coeff @bond:c3-oh harmonic 293.40 1.423 # SOURCE1_SOURCE5 8884 0.0067 + bond_coeff @bond:c3-os harmonic 284.76 1.432 # SOURCE1_SOURCE5 17971 0.0103 + bond_coeff @bond:c3-p2 harmonic 169.71 1.855 # SOURCE3 9 0.0125 + bond_coeff @bond:c3-p3 harmonic 168.21 1.858 # SOURCE3_SOURCE5 221 0.0094 + bond_coeff @bond:c3-p4 harmonic 177.58 1.839 # SOURCE3_SOURCE5 45 0.0106 + bond_coeff @bond:c3-p5 harmonic 177.19 1.839 # SOURCE1_SOURCE5 408 0.0183 + bond_coeff @bond:c3-px harmonic 182.68 1.829 # SOURCE3_SOURCE5 35 0.0083 + bond_coeff @bond:c3-py harmonic 177.09 1.840 # SOURCE3_SOURCE5 39 0.0126 + bond_coeff @bond:c3-s harmonic 180.03 1.845 # SOURCE3 4 0.0185 + bond_coeff @bond:c3-s4 harmonic 187.48 1.831 # SOURCE1_SOURCE5 326 0.0096 + bond_coeff @bond:c3-s6 harmonic 200.07 1.808 # SOURCE1_SOURCE5 644 0.0143 + bond_coeff @bond:c3-sh harmonic 180.78 1.843 # SOURCE3_SOURCE5 189 0.0058 + bond_coeff @bond:c3-ss harmonic 182.96 1.839 # SOURCE1_SOURCE5 2732 0.0105 + bond_coeff @bond:c3-sx harmonic 181.64 1.842 # SOURCE3_SOURCE5 99 0.0121 + bond_coeff @bond:c3-sy harmonic 199.39 1.809 # SOURCE3_SOURCE5 162 0.0094 + bond_coeff @bond:ca-ca harmonic 378.57 1.398 # SOURCE1_SOURCE5 121206 0.0061 + bond_coeff @bond:ca-cc harmonic 308.19 1.456 # SOURCE1_SOURCE5 2424 0.0121 + bond_coeff @bond:ca-cd harmonic 308.19 1.456 # SOURCE1_SOURCE5 2424 0.0121 + bond_coeff @bond:ca-ce harmonic 286.51 1.476 # SOURCE1_SOURCE5 1750 0.0089 + bond_coeff @bond:ca-cf harmonic 286.51 1.476 # SOURCE1_SOURCE5 1750 0.0089 + bond_coeff @bond:ca-cg harmonic 334.12 1.433 # SOURCE1_SOURCE5 318 0.0029 + bond_coeff @bond:ca-ch harmonic 334.12 1.433 # SOURCE1_SOURCE5 318 0.0029 + bond_coeff @bond:ca-cl harmonic 181.97 1.750 # SOURCE1_SOURCE5 2919 0.0059 + bond_coeff @bond:ca-cp harmonic 368.44 1.406 # CORR_SOURCE5 2042 0.0049 + bond_coeff @bond:ca-cq harmonic 368.44 1.406 # CORR_SOURCE5 2042 0.0049 + bond_coeff @bond:ca-cx harmonic 273.13 1.490 # SOURCE1_SOURCE5 165 0.0091 + bond_coeff @bond:ca-cy harmonic 250.49 1.515 # SOURCE4_SOURCE5 35 0.0055 + bond_coeff @bond:ca-f harmonic 353.59 1.349 # SOURCE1_SOURCE5 1239 0.0057 + bond_coeff @bond:ca-h4 harmonic 390.15 1.089 # SOURCE3_SOURCE5 2643 0.0010 + bond_coeff @bond:ca-h5 harmonic 392.37 1.088 # SOURCE3_SOURCE5 299 0.0007 + bond_coeff @bond:ca-ha harmonic 395.72 1.086 # SOURCE3_SOURCE5 65456 0.0010 + bond_coeff @bond:ca-i harmonic 108.27 2.129 # SOURCE1_SOURCE5 61 0.0076 + bond_coeff @bond:ca-n1 harmonic 420.66 1.335 # SOURCE3_SOURCE5 6 0.0078 + bond_coeff @bond:ca-n2 harmonic 476.53 1.303 # SOURCE4 7 0.0058 + bond_coeff @bond:ca-n harmonic 315.21 1.412 # SOURCE3_SOURCE5 1254 0.0090 + bond_coeff @bond:ca-n4 harmonic 244.03 1.484 # SOURCE1_SOURCE5 28 0.0065 + bond_coeff @bond:ca-na harmonic 349.52 1.384 # SOURCE1_SOURCE5 2751 0.0095 + bond_coeff @bond:ca-nb harmonic 414.24 1.339 # SOURCE3_SOURCE5 6806 0.0055 + bond_coeff @bond:ca-nc harmonic 394.62 1.352 # SOURCE1_SOURCE5 2672 0.0030 + bond_coeff @bond:ca-nd harmonic 394.62 1.352 # SOURCE1_SOURCE5 2672 0.0030 + bond_coeff @bond:ca-ne harmonic 320.07 1.408 # SOURCE1_SOURCE5 276 0.0093 + bond_coeff @bond:ca-nf harmonic 320.07 1.408 # SOURCE1_SOURCE5 276 0.0093 + bond_coeff @bond:ca-nh harmonic 347.06 1.386 # SOURCE1_SOURCE5 2785 0.0134 + bond_coeff @bond:ca-no harmonic 257.38 1.469 # SOURCE1_SOURCE5 454 0.0049 + bond_coeff @bond:ca-o harmonic 606.45 1.236 # SOURCE4_SOURCE5 17 0.0088 + bond_coeff @bond:ca-oh harmonic 365.55 1.364 # SOURCE1_SOURCE5 3637 0.0062 + bond_coeff @bond:ca-os harmonic 357.53 1.370 # SOURCE1_SOURCE5 6900 0.0064 + bond_coeff @bond:ca-p2 harmonic 176.94 1.840 # SOUECE3 1 + bond_coeff @bond:ca-p3 harmonic 184.18 1.826 # SOURCE1_SOURCE5 156 0.0180 + bond_coeff @bond:ca-p4 harmonic 194.74 1.806 # SOUECE3 1 + bond_coeff @bond:ca-p5 harmonic 200.84 1.795 # SOURCE1_SOURCE5 577 0.0028 + bond_coeff @bond:ca-pe harmonic 182.48 1.829 # SOURCE3 10 0.0042 + bond_coeff @bond:ca-pf harmonic 182.48 1.829 # SOURCE3 10 0.0042 + bond_coeff @bond:ca-px harmonic 184.54 1.825 # SOURCE3 5 0.0168 + bond_coeff @bond:ca-py harmonic 189.18 1.816 # SOURCE4_SOURCE5 34 0.0098 + bond_coeff @bond:ca-s harmonic 244.02 1.739 # SOURCE3 2 + bond_coeff @bond:ca-s4 harmonic 211.54 1.788 # SOURCE1 51 0.0048 + bond_coeff @bond:ca-s6 harmonic 224.85 1.767 # SOURCE1_SOURCE5 258 0.0041 + bond_coeff @bond:ca-sh harmonic 215.91 1.781 # SOURCE4_SOURCE5 40 0.0053 + bond_coeff @bond:ca-ss harmonic 216.10 1.781 # SOURCE1_SOURCE5 1016 0.0068 + bond_coeff @bond:ca-sx harmonic 190.35 1.825 # SOURCE4_SOURCE5 90 0.0050 + bond_coeff @bond:ca-sy harmonic 209.78 1.791 # SOURCE3_SOURCE5 703 0.0076 + bond_coeff @bond:c-c1 harmonic 303.33 1.460 # SOUECE3 1 + bond_coeff @bond:c-c2 harmonic 368.17 1.406 # SOURCE3 2 0.0370 + bond_coeff @bond:c-c harmonic 224.38 1.548 # SOURCE1_SOURCE5 254 0.0090 + bond_coeff @bond:c-c3 harmonic 243.22 1.524 # SOURCE1_SOURCE5 12697 0.0077 + bond_coeff @bond:c-ca harmonic 272.66 1.491 # SOURCE1_SOURCE5 4357 0.0085 + bond_coeff @bond:c-cc harmonic 295.35 1.468 # SOURCE3_SOURCE5 1864 0.0130 + bond_coeff @bond:cc-cc harmonic 340.18 1.428 # SOURCE1_SOURCE5 4559 0.0096 + bond_coeff @bond:cc-cd harmonic 416.13 1.373 # SOURCE3_SOURCE5 8451 0.0091 + bond_coeff @bond:cc-ce harmonic 309.82 1.454 # CORR_SOURCE5 396 0.0089 + bond_coeff @bond:cc-cf harmonic 427.69 1.366 # CORR_SOURCE5 156 0.0107 + bond_coeff @bond:cc-cg harmonic 342.76 1.426 # SOURCE1_SOURCE5 109 0.0049 + bond_coeff @bond:cc-ch harmonic 341.16 1.427 # SOURCE1 560 + bond_coeff @bond:cc-cl harmonic 190.08 1.735 # CORR_SOURCE5 137 0.0076 + bond_coeff @bond:cc-cx harmonic 290.53 1.472 # CORR_SOURCE5 37 0.0035 + bond_coeff @bond:c-cd harmonic 295.35 1.468 # SOURCE3_SOURCE5 1864 0.0130 + bond_coeff @bond:c-ce harmonic 280.40 1.482 # SOURCE1_SOURCE5 3022 0.0115 + bond_coeff @bond:c-cf harmonic 280.40 1.482 # SOURCE1_SOURCE5 3022 0.0115 + bond_coeff @bond:cc-f harmonic 364.99 1.341 # SOURCE4_SOURCE5 70 0.0039 + bond_coeff @bond:c-cg harmonic 312.91 1.451 # SOURCE3_SOURCE5 11 0.0089 + bond_coeff @bond:c-ch harmonic 312.91 1.451 # SOURCE3_SOURCE5 11 0.0089 + bond_coeff @bond:cc-h4 harmonic 403.88 1.082 # SOURCE3_SOURCE5 4457 0.0016 + bond_coeff @bond:cc-h5 harmonic 403.49 1.082 # SOURCE3_SOURCE5 879 0.0012 + bond_coeff @bond:cc-ha harmonic 400.06 1.084 # SOURCE3_SOURCE5 4706 0.0018 + bond_coeff @bond:c-cl harmonic 156.23 1.803 # SOURCE3_SOURCE5 16 0.0187 + bond_coeff @bond:cc-n2 harmonic 500.74 1.290 # CORR_SOURCE5 156 0.0074 + bond_coeff @bond:cc-n harmonic 353.83 1.381 # SOURCE3_SOURCE5 1142 0.0085 + bond_coeff @bond:cc-n4 harmonic 236.72 1.493 # SOURCE4 7 0.0148 + bond_coeff @bond:cc-na harmonic 354.49 1.380 # SOURCE3_SOURCE5 6739 0.0088 + bond_coeff @bond:cc-nc harmonic 369.10 1.369 # SOURCE1_SOURCE5 2269 0.0086 + bond_coeff @bond:cc-nd harmonic 450.71 1.317 # SOURCE3_SOURCE5 4612 0.0083 + bond_coeff @bond:cc-ne harmonic 356.61 1.379 # SOURCE4_SOURCE5 82 0.0119 + bond_coeff @bond:cc-nf harmonic 485.08 1.298 # CORR_SOURCE5 41 0.0113 + bond_coeff @bond:cc-nh harmonic 363.47 1.373 # SOURCE3_SOURCE5 976 0.0106 + bond_coeff @bond:cc-no harmonic 296.62 1.429 # SOURCE4_SOURCE5 386 0.0074 + bond_coeff @bond:cc-oh harmonic 389.45 1.347 # CORR_SOURCE5 248 0.0073 + bond_coeff @bond:cc-os harmonic 367.90 1.362 # SOURCE3_SOURCE5 1859 0.0083 + bond_coeff @bond:cc-pd harmonic 240.75 1.733 # SOURCE3 84 0.0161 + bond_coeff @bond:cc-sh harmonic 223.28 1.769 # SOURCE4_SOURCE5 22 0.0030 + bond_coeff @bond:cc-ss harmonic 231.98 1.756 # SOURCE3_SOURCE5 2011 0.0134 + bond_coeff @bond:cc-sx harmonic 198.26 1.811 # SOURCE4_SOURCE5 44 0.0033 + bond_coeff @bond:cc-sy harmonic 214.05 1.784 # CORR_SOURCE5 73 0.0082 + bond_coeff @bond:c-cu harmonic 360.20 1.412 # SOURCE2 1 + bond_coeff @bond:c-cx harmonic 265.90 1.498 # SOURCE1_SOURCE5 246 0.0109 + bond_coeff @bond:c-cy harmonic 222.38 1.551 # SOURCE1_SOURCE5 374 0.0059 + bond_coeff @bond:cd-cd harmonic 340.18 1.428 # SOURCE1_SOURCE5 4559 0.0096 + bond_coeff @bond:cd-ce harmonic 427.69 1.366 # CORR_SOURCE5 156 0.0107 + bond_coeff @bond:cd-cf harmonic 309.82 1.454 # CORR_SOURCE5 396 0.0089 + bond_coeff @bond:cd-cg harmonic 341.16 1.427 # SOURCE1 560 + bond_coeff @bond:cd-ch harmonic 342.76 1.426 # SOURCE1_SOURCE5 109 0.0049 + bond_coeff @bond:cd-cl harmonic 190.08 1.735 # CORR_SOURCE5 137 0.0076 + bond_coeff @bond:cd-cx harmonic 290.53 1.472 # CORR_SOURCE5 37 0.0035 + bond_coeff @bond:cd-cy harmonic 259.34 1.505 # SOURCE4_SOURCE5 21 0.0007 + bond_coeff @bond:cd-h4 harmonic 403.88 1.082 # SOURCE3_SOURCE5 4457 0.0016 + bond_coeff @bond:cd-h5 harmonic 403.68 1.082 # SOURCE3_SOURCE5 578 0.0013 + bond_coeff @bond:cd-ha harmonic 400.06 1.084 # SOURCE3_SOURCE5 4706 0.0018 + bond_coeff @bond:cd-n2 harmonic 500.74 1.290 # CORR_SOURCE5 156 0.0074 + bond_coeff @bond:cd-n harmonic 353.83 1.381 # SOURCE3_SOURCE5 1142 0.0085 + bond_coeff @bond:cd-na harmonic 354.49 1.380 # SOURCE3_SOURCE5 6739 0.0088 + bond_coeff @bond:cd-nc harmonic 450.71 1.317 # SOURCE3_SOURCE5 4612 0.0083 + bond_coeff @bond:cd-nd harmonic 369.10 1.369 # SOURCE1_SOURCE5 2269 0.0086 + bond_coeff @bond:cd-ne harmonic 485.08 1.298 # CORR_SOURCE5 41 0.0113 + bond_coeff @bond:cd-nh harmonic 363.47 1.373 # SOURCE3_SOURCE5 976 0.0106 + bond_coeff @bond:cd-oh harmonic 389.45 1.347 # CORR_SOURCE5 248 0.0073 + bond_coeff @bond:cd-os harmonic 367.90 1.362 # SOURCE3_SOURCE5 1859 0.0083 + bond_coeff @bond:cd-pc harmonic 240.75 1.733 # SOURCE3 84 + bond_coeff @bond:cd-ss harmonic 231.98 1.756 # SOURCE3_SOURCE5 2011 0.0134 + bond_coeff @bond:cd-sy harmonic 214.05 1.784 # CORR_SOURCE5 73 0.0082 + bond_coeff @bond:ce-ce harmonic 306.13 1.457 # SOURCE1_SOURCE5 1000 0.0092 + bond_coeff @bond:ce-cf harmonic 452.16 1.351 # SOURCE1_SOURCE5 1908 0.0059 + bond_coeff @bond:ce-cg harmonic 341.16 1.427 # SOURCE1_SOURCE5 238 0.0053 + bond_coeff @bond:ce-ch harmonic 336.29 1.431 # SOURCE1 22 + bond_coeff @bond:ce-cl harmonic 174.72 1.764 # SOURCE4_SOURCE5 90 0.0111 + bond_coeff @bond:ce-cx harmonic 261.83 1.502 # SOURCE4_SOURCE5 31 0.0075 + bond_coeff @bond:ce-cy harmonic 250.06 1.516 # SOURCE4_SOURCE5 53 0.0043 + bond_coeff @bond:ce-h4 harmonic 385.40 1.092 # CORR_SOURCE5 315 0.0033 + bond_coeff @bond:ce-ha harmonic 391.44 1.088 # SOURCE3_SOURCE5 2751 0.0014 + bond_coeff @bond:ce-n1 harmonic 461.59 1.311 # CORR_SOURCE5 16 0.0049 + bond_coeff @bond:ce-n2 harmonic 506.97 1.287 # SOURCE1_SOURCE5 896 0.0038 + bond_coeff @bond:ce-n harmonic 301.69 1.424 # CORR_SOURCE5 209 0.0059 + bond_coeff @bond:ce-na harmonic 305.30 1.421 # SOURCE4_SOURCE5 11 0.0050 + bond_coeff @bond:ce-ne harmonic 336.57 1.394 # SOURCE3_SOURCE5 69 0.0151 + bond_coeff @bond:ce-nf harmonic 489.14 1.296 # CORR_SOURCE5 101 0.0097 + bond_coeff @bond:ce-nh harmonic 341.71 1.390 # CORR_SOURCE5 300 0.0133 + bond_coeff @bond:ce-oh harmonic 384.73 1.350 # CORR_SOURCE5 58 0.0102 + bond_coeff @bond:ce-os harmonic 355.66 1.371 # CORR_SOURCE5 96 0.0128 + bond_coeff @bond:ce-p2 harmonic 190.37 1.814 # SOUECE3 1 + bond_coeff @bond:ce-pe harmonic 188.22 1.818 # SOURCE3 8 0.0108 + bond_coeff @bond:ce-px harmonic 186.64 1.821 # SOURCE3 6 0.0046 + bond_coeff @bond:ce-py harmonic 194.96 1.806 # SOURCE3_SOURCE5 22 0.0142 + bond_coeff @bond:ce-s harmonic 291.39 1.680 # SOUECE3 1 + bond_coeff @bond:ce-ss harmonic 215.60 1.781 # SOURCE4_SOURCE5 56 0.0098 + bond_coeff @bond:ce-sx harmonic 193.92 1.819 # SOURCE3_SOURCE5 30 0.0101 + bond_coeff @bond:ce-sy harmonic 211.48 1.788 # SOURCE3_SOURCE5 41 0.0169 + bond_coeff @bond:c-f harmonic 387.77 1.325 # SOURCE2 6 0.0147 + bond_coeff @bond:cf-cf harmonic 306.13 1.457 # SOURCE1_SOURCE5 1000 0.0092 + bond_coeff @bond:cf-cg harmonic 336.29 1.431 # SOURCE1 22 + bond_coeff @bond:cf-ch harmonic 341.16 1.427 # SOURCE1_SOURCE5 238 0.0053 + bond_coeff @bond:cf-h4 harmonic 385.40 1.092 # CORR_SOURCE5 315 0.0033 + bond_coeff @bond:cf-ha harmonic 391.44 1.088 # SOURCE3_SOURCE5 2751 0.0014 + bond_coeff @bond:cf-n1 harmonic 461.59 1.311 # CORR_SOURCE5 16 0.0049 + bond_coeff @bond:cf-n2 harmonic 506.97 1.287 # SOURCE1_SOURCE5 896 0.0038 + bond_coeff @bond:cf-n harmonic 301.69 1.424 # CORR_SOURCE5 209 0.0059 + bond_coeff @bond:cf-ne harmonic 489.14 1.296 # CORR_SOURCE5 101 0.0097 + bond_coeff @bond:cf-nf harmonic 336.57 1.394 # SOURCE3_SOURCE5 62 0.0156 + bond_coeff @bond:cf-nh harmonic 341.71 1.390 # CORR_SOURCE5 300 0.0133 + bond_coeff @bond:cf-oh harmonic 384.73 1.350 # CORR_SOURCE5 58 0.0102 + bond_coeff @bond:cf-os harmonic 355.66 1.371 # CORR_SOURCE5 96 0.0128 + bond_coeff @bond:cf-p2 harmonic 190.37 1.814 # SOUECE3 1 + bond_coeff @bond:cf-pf harmonic 188.22 1.818 # SOURCE3 8 + bond_coeff @bond:cf-px harmonic 186.64 1.821 # SOURCE3 6 + bond_coeff @bond:cf-py harmonic 194.96 1.806 # SOURCE3_SOURCE5 17 0.0171 + bond_coeff @bond:cf-s harmonic 291.39 1.680 # SOUECE3 1 + bond_coeff @bond:cf-sx harmonic 193.92 1.819 # SOURCE3_SOURCE5 25 0.0105 + bond_coeff @bond:cf-sy harmonic 211.48 1.788 # SOURCE3_SOURCE5 36 0.0177 + bond_coeff @bond:cg-cg harmonic 421.79 1.369 # SOURCE1_SOURCE5 62 0.0025 + bond_coeff @bond:cg-ch harmonic 811.54 1.206 # SOURCE1_SOURCE5 156 0.0023 + bond_coeff @bond:cg-n1 harmonic 879.32 1.157 # SOURCE1_SOURCE5 879 0.0015 + bond_coeff @bond:cg-ne harmonic 435.38 1.326 # SOURCE4_SOURCE5 68 0.0013 + bond_coeff @bond:cg-pe harmonic 339.39 1.621 # SOURCE3 11 0.2008 + bond_coeff @bond:c-h4 harmonic 350.25 1.112 # SOURCE4_SOURCE5 506 0.0025 + bond_coeff @bond:c-h5 harmonic 361.80 1.105 # SOURCE4_SOURCE5 163 0.0038 + bond_coeff @bond:c-ha harmonic 368.78 1.101 # SOURCE3 53 0.0102 + bond_coeff @bond:ch-ch harmonic 421.79 1.369 # SOURCE1_SOURCE5 62 0.0025 + bond_coeff @bond:ch-n1 harmonic 879.32 1.157 # SOURCE1_SOURCE5 879 0.0015 + bond_coeff @bond:ch-nf harmonic 435.38 1.326 # SOURCE4_SOURCE5 51 0.0014 + bond_coeff @bond:ch-pf harmonic 339.39 1.621 # SOURCE3 11 + bond_coeff @bond:c-i harmonic 89.53 2.209 # SOURCE3 4 0.0365 + bond_coeff @bond:cl-cl harmonic 79.29 2.267 # SOURCE1 2 0.0395 + bond_coeff @bond:cl-cx harmonic 172.69 1.768 # SOURCE1_SOURCE5 42 0.0071 + bond_coeff @bond:cl-cy harmonic 161.13 1.792 # SOURCE2_SOURCE5 28 0.0103 + bond_coeff @bond:cl-n1 harmonic 217.59 1.630 # SOUECE3 1 + bond_coeff @bond:cl-n2 harmonic 123.81 1.819 # SOURCE3 6 0.1020 + bond_coeff @bond:cl-n3 harmonic 139.52 1.777 # SOURCE4_SOURCE5 16 0.0044 + bond_coeff @bond:cl-n harmonic 167.01 1.716 # SOURCE4_SOURCE5 17 0.0049 + bond_coeff @bond:cl-n4 harmonic 149.71 1.753 # SOURCE3 4 0.0098 + bond_coeff @bond:cl-na harmonic 118.36 1.835 # SOURCE3 7 0.2083 + bond_coeff @bond:cl-nh harmonic 145.39 1.763 # SOURCE3 1 + bond_coeff @bond:cl-no harmonic 116.71 1.840 # SOURCE2 1 + bond_coeff @bond:cl-o harmonic 331.00 1.483 # SOURCE3 4 + bond_coeff @bond:cl-oh harmonic 169.11 1.690 # SOURCE2 1 + bond_coeff @bond:cl-os harmonic 149.95 1.730 # SOURCE3 4 + bond_coeff @bond:cl-p2 harmonic 143.51 2.070 # SOURCE3 6 0.0108 + bond_coeff @bond:cl-p3 harmonic 167.79 2.008 # SOURCE1 111 + bond_coeff @bond:cl-p4 harmonic 167.79 2.008 # SOURCE1 111 + bond_coeff @bond:cl-p5 harmonic 167.79 2.008 # SOURCE1 111 + bond_coeff @bond:cl-pb harmonic 172.59 1.997 # SOURCE1 46 + bond_coeff @bond:cl-s harmonic 230.41 2.072 # SOURCE1 6 + bond_coeff @bond:cl-s2 harmonic 185.62 2.161 # SOURCE2 1 + bond_coeff @bond:cl-s4 harmonic 230.41 2.072 # SOURCE1 6 + bond_coeff @bond:cl-s6 harmonic 230.41 2.072 # SOURCE1 6 + bond_coeff @bond:cl-sh harmonic 230.41 2.072 # SOURCE1 6 + bond_coeff @bond:cl-ss harmonic 230.41 2.072 # SOURCE1 6 + bond_coeff @bond:cl-sx harmonic 230.41 2.072 # SOURCE1 6 + bond_coeff @bond:cl-sy harmonic 230.41 2.072 # SOURCE1 6 + bond_coeff @bond:c-n2 harmonic 306.30 1.420 # SOUECE3 1 + bond_coeff @bond:c-n4 harmonic 197.87 1.546 # SOURCE3 4 0.0388 + bond_coeff @bond:c-n harmonic 356.21 1.379 # SOURCE1_SOURCE5 9463 0.0137 + bond_coeff @bond:c-nc harmonic 346.03 1.387 # CORR_SOURCE5 179 0.0121 + bond_coeff @bond:c-nd harmonic 346.03 1.387 # CORR_SOURCE5 179 0.0121 + bond_coeff @bond:c-ne harmonic 340.70 1.391 # CORR_SOURCE5 87 0.0140 + bond_coeff @bond:c-nf harmonic 340.70 1.391 # CORR_SOURCE5 87 0.0140 + bond_coeff @bond:c-no harmonic 201.86 1.540 # SOUECE3 1 + bond_coeff @bond:c-o harmonic 652.57 1.218 # SOURCE1_SOURCE5 27083 0.0110 + bond_coeff @bond:c-oh harmonic 383.13 1.351 # SOURCE1_SOURCE5 3610 0.0055 + bond_coeff @bond:c-os harmonic 372.94 1.358 # SOURCE1_SOURCE5 5555 0.0163 + bond_coeff @bond:c-p2 harmonic 150.04 1.900 # SOUECE3 1 + bond_coeff @bond:c-p3 harmonic 157.13 1.883 # SOURCE3 6 0.0129 + bond_coeff @bond:c-p4 harmonic 158.42 1.880 # SOUECE3 1 + bond_coeff @bond:c-p5 harmonic 157.64 1.882 # SOURCE4_SOURCE5 25 0.0081 + bond_coeff @bond:cp-cp harmonic 277.60 1.485 # SOURCE1_SOURCE5 728 0.0059 + bond_coeff @bond:cp-cq harmonic 309.60 1.454 # SOURCE4_SOURCE5 34 0.0159 + bond_coeff @bond:c-pe harmonic 145.65 1.911 # SOURCE3 3 0.0025 + bond_coeff @bond:c-pf harmonic 145.65 1.911 # SOURCE3 3 + bond_coeff @bond:cp-na harmonic 349.52 1.384 # SOURCE4 7 0.0181 + bond_coeff @bond:cp-nb harmonic 414.72 1.339 # SOURCE4_SOURCE5 190 0.0068 + bond_coeff @bond:c-px harmonic 148.42 1.904 # SOURCE3 1 + bond_coeff @bond:c-py harmonic 164.17 1.867 # SOURCE3_SOURCE5 17 0.0103 + bond_coeff @bond:cq-cq harmonic 277.60 1.485 # SOURCE1_SOURCE5 728 0.0059 + bond_coeff @bond:c-s harmonic 298.35 1.672 # SOURCE1_SOURCE5 875 0.0114 + bond_coeff @bond:c-s4 harmonic 167.99 1.870 # SOUECE3 1 + bond_coeff @bond:c-s6 harmonic 167.99 1.870 # SOUECE3 1 + bond_coeff @bond:c-sh harmonic 206.09 1.797 # SOURCE3_SOURCE5 39 0.0097 + bond_coeff @bond:c-ss harmonic 204.39 1.800 # SOURCE1_SOURCE5 249 0.0157 + bond_coeff @bond:c-sx harmonic 161.23 1.885 # SOURCE3 5 0.0088 + bond_coeff @bond:c-sy harmonic 170.32 1.865 # SOURCE3 5 0.0085 + bond_coeff @bond:cu-cu harmonic 564.10 1.294 # SOURCE1 10 + bond_coeff @bond:cu-cx harmonic 277.70 1.485 # SOURCE1_SOURCE5 31 0.0066 + bond_coeff @bond:cu-ha harmonic 405.22 1.081 # SOURCE2 3 0.0111 + bond_coeff @bond:cv-cv harmonic 480.53 1.335 # SOURCE1 25 + bond_coeff @bond:cv-cy harmonic 250.66 1.515 # SOURCE1_SOURCE5 19 0.0057 + bond_coeff @bond:cv-ha harmonic 393.86 1.087 # SOURCE3 2 + bond_coeff @bond:cx-cv harmonic 256.87 1.508 # SOURCE1 2536 + bond_coeff @bond:cx-cx harmonic 260.31 1.504 # SOURCE1_SOURCE5 2781 0.0136 + bond_coeff @bond:cx-cy harmonic 250.83 1.515 # SOURCE3 2 + bond_coeff @bond:cx-f harmonic 339.01 1.360 # SOURCE2_SOURCE5 10 0.0045 + bond_coeff @bond:cx-h1 harmonic 390.15 1.089 # SOURCE3_SOURCE5 1142 0.0013 + bond_coeff @bond:cx-h2 harmonic 395.91 1.086 # SOURCE3_SOURCE5 5 0.0014 + bond_coeff @bond:cx-hc harmonic 393.86 1.087 # SOURCE3_SOURCE5 1702 0.0009 + bond_coeff @bond:cx-hx harmonic 397.60 1.085 # SOURCE4_SOURCE5 19 0.0002 + bond_coeff @bond:cx-n2 harmonic 245.89 1.482 # SOURCE3 2 + bond_coeff @bond:cx-n3 harmonic 256.30 1.470 # SOURCE1_SOURCE5 227 0.0050 + bond_coeff @bond:cx-n harmonic 283.33 1.442 # SOURCE4_SOURCE5 39 0.0103 + bond_coeff @bond:cx-na harmonic 264.52 1.461 # SOURCE4_SOURCE5 49 0.0026 + bond_coeff @bond:cx-nh harmonic 270.65 1.455 # SOURCE4_SOURCE5 192 0.0076 + bond_coeff @bond:cx-oh harmonic 369.30 1.361 # SOURCE3 3 0.0018 + bond_coeff @bond:cx-os harmonic 279.50 1.437 # SOURCE3_SOURCE5 703 0.0071 + bond_coeff @bond:cx-p3 harmonic 164.17 1.867 # SOURCE2 1 + bond_coeff @bond:cx-s4 harmonic 192.02 1.822 # SOURCE2 1 + bond_coeff @bond:cx-s6 harmonic 249.87 1.731 # SOURCE2 1 + bond_coeff @bond:cx-ss harmonic 186.43 1.833 # SOURCE2_SOURCE5 5 0.0011 + bond_coeff @bond:cy-cy harmonic 218.51 1.556 # SOURCE1_SOURCE5 1665 0.0053 + bond_coeff @bond:cy-f harmonic 344.83 1.356 # SOURCE4_SOURCE5 36 0.0095 + bond_coeff @bond:cy-h1 harmonic 379.11 1.095 # SOURCE3_SOURCE5 477 0.0019 + bond_coeff @bond:cy-h2 harmonic 382.87 1.093 # SOURCE4_SOURCE5 210 0.0017 + bond_coeff @bond:cy-hc harmonic 379.47 1.095 # SOURCE3_SOURCE5 840 0.0011 + bond_coeff @bond:cy-n harmonic 256.66 1.470 # SOURCE4_SOURCE5 618 0.0101 + bond_coeff @bond:cy-n3 harmonic 248.73 1.479 # SOURCE1_SOURCE5 67 0.0083 + bond_coeff @bond:cy-oh harmonic 305.23 1.412 # SOURCE3_SOURCE5 13 0.0082 + bond_coeff @bond:cy-os harmonic 277.32 1.439 # SOURCE4_SOURCE5 81 0.0141 + bond_coeff @bond:cy-s6 harmonic 177.00 1.851 # SOURCE4_SOURCE5 39 0.0142 + bond_coeff @bond:cy-ss harmonic 177.89 1.849 # SOURCE4_SOURCE5 201 0.0086 + bond_coeff @bond:cz-nh harmonic 414.24 1.339 # SOURCE4_SOURCE5 85 0.0046 + bond_coeff @bond:f-n1 harmonic 167.33 1.410 # SOUECE3 1 + bond_coeff @bond:f-n2 harmonic 148.04 1.444 # SOURCE3 5 0.0377 + bond_coeff @bond:f-n3 harmonic 169.79 1.406 # SOURCE1 9 + bond_coeff @bond:f-n harmonic 175.49 1.397 # SOURCE3 3 0.0112 + bond_coeff @bond:f-n4 harmonic 246.14 1.308 # SOURCE3 2 + bond_coeff @bond:f-na harmonic 166.72 1.411 # SOURCE3 7 0.0611 + bond_coeff @bond:f-nh harmonic 157.90 1.426 # SOURCE3 3 0.0085 + bond_coeff @bond:f-no harmonic 136.49 1.467 # SOURCE2 1 + bond_coeff @bond:f-o harmonic 198.07 1.330 # SOUECE3 1 + bond_coeff @bond:f-oh harmonic 129.79 1.444 # SOURCE3 1 + bond_coeff @bond:f-os harmonic 139.94 1.423 # SOURCE3 2 + bond_coeff @bond:f-p2 harmonic 522.31 1.536 # SOURCE3 7 0.2054 + bond_coeff @bond:f-p3 harmonic 454.68 1.578 # SOURCE2 8 0.0103 + bond_coeff @bond:f-p4 harmonic 437.32 1.590 # SOUECE3 1 + bond_coeff @bond:f-p5 harmonic 442.73 1.586 # SOURCE1_SOURCE5 18 0.0161 + bond_coeff @bond:f-s2 harmonic 363.47 1.643 # SOURCE2 1 + bond_coeff @bond:f-s harmonic 344.73 1.660 # SOUECE3 1 + bond_coeff @bond:f-s4 harmonic 428.80 1.591 # SOURCE2 4 0.0065 + bond_coeff @bond:f-s6 harmonic 400.85 1.612 # SOURCE2_SOURCE5 15 0.0133 + bond_coeff @bond:f-sh harmonic 356.72 1.649 # SOURCE3 1 + bond_coeff @bond:f-ss harmonic 373.87 1.634 # SOURCE3 3 0.0156 + bond_coeff @bond:hn-n1 harmonic 605.55 0.986 # SOURCE2 1 + bond_coeff @bond:hn-n2 harmonic 501.09 1.023 # SOURCE3_SOURCE5 732 0.0030 + bond_coeff @bond:hn-n3 harmonic 511.28 1.019 # SOURCE3_SOURCE5 5944 0.0012 + bond_coeff @bond:hn-n harmonic 527.31 1.013 # SOURCE3_SOURCE5 7593 0.0034 + bond_coeff @bond:hn-n4 harmonic 482.87 1.030 # SOURCE3_SOURCE5 756 0.0122 + bond_coeff @bond:hn-na harmonic 535.14 1.010 # SOURCE3_SOURCE5 1755 0.0019 + bond_coeff @bond:hn-nh harmonic 529.46 1.012 # SOURCE3_SOURCE5 7230 0.0022 + bond_coeff @bond:hn-no harmonic 501.09 1.023 # SOURCE3 1 + bond_coeff @bond:ho-o harmonic 540.28 0.981 # SOURCE3 1 + bond_coeff @bond:ho-oh harmonic 563.51 0.973 # SOURCE3_SOURCE5 21237 0.0034 + bond_coeff @bond:hp-p2 harmonic 266.54 1.336 # SOURCE3 87 0.1706 + bond_coeff @bond:hp-p3 harmonic 200.57 1.412 # SOURCE3_SOURCE5 123 0.0510 + bond_coeff @bond:hp-p4 harmonic 253.60 1.349 # SOURCE3 17 0.1577 + bond_coeff @bond:hp-p5 harmonic 196.39 1.418 # SOURCE3_SOURCE5 31 0.0077 + bond_coeff @bond:hs-s harmonic 288.27 1.353 # SOURCE3 1 + bond_coeff @bond:hs-s4 harmonic 265.33 1.375 # SOURCE3 5 0.0004 + bond_coeff @bond:hs-s6 harmonic 281.78 1.359 # SOURCE3 5 0.0015 + bond_coeff @bond:hs-sh harmonic 294.59 1.347 # SOURCE3_SOURCE5 477 0.0118 + bond_coeff @bond:i-i harmonic 50.27 2.917 # SOURCE1 1 + bond_coeff @bond:i-n1 harmonic 105.51 2.060 # SOUECE3 1 + bond_coeff @bond:i-n2 harmonic 59.35 2.304 # SOURCE3 6 0.1186 + bond_coeff @bond:i-n harmonic 96.05 2.098 # SOURCE3 5 0.0156 + bond_coeff @bond:i-n3 harmonic 77.95 2.185 # SOURCE3 3 0.0437 + bond_coeff @bond:i-n4 harmonic 83.69 2.155 # SOURCE3 3 0.0168 + bond_coeff @bond:i-na harmonic 89.07 2.129 # SOURCE3 8 0.1276 + bond_coeff @bond:i-nh harmonic 84.69 2.150 # SOURCE3 1 + bond_coeff @bond:i-no harmonic 70.03 2.231 # SOURCE3 1 + bond_coeff @bond:i-o harmonic 106.33 1.980 # SOUECE3 1 + bond_coeff @bond:i-oh harmonic 78.38 2.101 # SOURCE3 2 + bond_coeff @bond:i-os harmonic 73.23 2.129 # SOURCE3 3 0.0146 + bond_coeff @bond:i-p2 harmonic 66.30 2.643 # SOURCE3 6 0.0297 + bond_coeff @bond:i-p3 harmonic 77.18 2.566 # SOURCE3 3 0.0016 + bond_coeff @bond:i-p4 harmonic 120.75 2.352 # SOURCE3 4 0.2600 + bond_coeff @bond:i-p5 harmonic 72.70 2.596 # SOURCE3 3 0.0143 + bond_coeff @bond:i-s harmonic 115.77 2.430 # SOUECE3 1 + bond_coeff @bond:i-s4 harmonic 49.21 2.870 # SOUECE3 1 + bond_coeff @bond:i-s6 harmonic 49.21 2.870 # SOURCE3 1 + bond_coeff @bond:i-sh harmonic 88.56 2.560 # SOUECE3 1 + bond_coeff @bond:i-ss harmonic 86.63 2.571 # SOURCE3 3 0.0065 + bond_coeff @bond:n1-n1 harmonic 750.98 1.135 # SOURCE1_SOURCE5 78 0.0044 + bond_coeff @bond:n1-n2 harmonic 494.86 1.230 # SOURCE1_SOURCE5 36 0.0029 + bond_coeff @bond:n1-n3 harmonic 307.19 1.350 # SOUECE3 1 + bond_coeff @bond:n1-n4 harmonic 295.75 1.360 # SOUECE3 1 + bond_coeff @bond:n1-na harmonic 307.19 1.350 # SOUECE3 1 + bond_coeff @bond:n1-nc harmonic 525.73 1.216 # SOURCE1 38 + bond_coeff @bond:n1-nd harmonic 525.73 1.216 # SOURCE1 38 + bond_coeff @bond:n1-ne harmonic 452.52 1.252 # SOURCE2 1 + bond_coeff @bond:n1-nf harmonic 452.52 1.252 # SOURCE2 1 + bond_coeff @bond:n1-nh harmonic 319.16 1.340 # SOUECE3 1 + bond_coeff @bond:n1-no harmonic 254.81 1.400 # SOUECE3 1 + bond_coeff @bond:n1-o harmonic 298.40 1.277 # SOURCE3 5 0.0438 + bond_coeff @bond:n1-oh harmonic 272.24 1.300 # SOUECE3 1 + bond_coeff @bond:n1-os harmonic 261.73 1.310 # SOUECE3 1 + bond_coeff @bond:n1-p2 harmonic 268.95 1.678 # SOURCE3 2 0.0282 + bond_coeff @bond:n1-p3 harmonic 284.28 1.660 # SOUECE3 1 + bond_coeff @bond:n1-p4 harmonic 267.31 1.680 # SOURCE3 0 + bond_coeff @bond:n1-p5 harmonic 377.36 1.571 # SOURCE1 132 + bond_coeff @bond:n1-s2 harmonic 681.10 1.449 # SOURCE2 2 0.0010 + bond_coeff @bond:n1-s harmonic 339.70 1.659 # SOURCE3 6 0.0789 + bond_coeff @bond:n1-s4 harmonic 349.33 1.650 # SOUECE3 1 + bond_coeff @bond:n1-s6 harmonic 766.72 1.416 # SOURCE2 2 + bond_coeff @bond:n1-sh harmonic 396.29 1.610 # SOUECE3 1 + bond_coeff @bond:n1-ss harmonic 396.29 1.610 # SOUECE3 1 + bond_coeff @bond:n2-n2 harmonic 425.99 1.267 # SOURCE3_SOURCE5 40 0.0268 + bond_coeff @bond:n2-n3 harmonic 332.97 1.329 # SOURCE2 1 + bond_coeff @bond:n2-n4 harmonic 100.13 1.679 # SOURCE3 7 0.3138 + bond_coeff @bond:n2-na harmonic 287.40 1.368 # SOURCE4_SOURCE5 49 0.0087 + bond_coeff @bond:n2-nc harmonic 446.98 1.255 # SOURCE1 13 + bond_coeff @bond:n2-nd harmonic 446.98 1.255 # SOURCE1 13 + bond_coeff @bond:n2-ne harmonic 418.13 1.271 # SOURCE3_SOURCE5 57 0.0194 + bond_coeff @bond:n2-nf harmonic 418.13 1.271 # SOURCE3_SOURCE5 27 0.0074 + bond_coeff @bond:n2-nh harmonic 304.40 1.352 # SOURCE3_SOURCE5 210 0.0159 + bond_coeff @bond:n2-no harmonic 224.76 1.435 # SOURCE3_SOURCE5 15 0.0628 + bond_coeff @bond:n2-o harmonic 381.83 1.217 # SOURCE3_SOURCE5 112 0.0102 + bond_coeff @bond:n2-oh harmonic 192.13 1.391 # SOURCE1_SOURCE5 149 0.0171 + bond_coeff @bond:n2-os harmonic 184.98 1.401 # SOURCE3_SOURCE5 108 0.0101 + bond_coeff @bond:n2-p2 harmonic 338.04 1.605 # SOURCE3 35 0.0737 + bond_coeff @bond:n2-p3 harmonic 208.02 1.764 # SOURCE3 7 0.0374 + bond_coeff @bond:n2-p4 harmonic 234.05 1.724 # SOUECE3 1 + bond_coeff @bond:n2-p5 harmonic 344.61 1.599 # SOURCE1 7 + bond_coeff @bond:n2-pe harmonic 418.07 1.540 # SOURCE3 20 0.1392 + bond_coeff @bond:n2-pf harmonic 418.07 1.540 # SOURCE3 20 + bond_coeff @bond:n2-s2 harmonic 491.26 1.544 # SOURCE2_SOURCE5 11 0.0086 + bond_coeff @bond:n2-s4 harmonic 396.29 1.610 # SOUECE3 1 + bond_coeff @bond:n2-s harmonic 496.36 1.541 # SOURCE1 37 + bond_coeff @bond:n2-s6 harmonic 475.70 1.554 # SOURCE4_SOURCE5 16 0.0041 + bond_coeff @bond:n2-sh harmonic 267.45 1.738 # SOURCE3 5 0.0511 + bond_coeff @bond:n2-ss harmonic 342.87 1.656 # SOURCE1 36 + bond_coeff @bond:n3-n3 harmonic 219.29 1.442 # SOURCE1_SOURCE5 48 0.0063 + bond_coeff @bond:n3-n4 harmonic 228.50 1.430 # SOURCE1_SOURCE5 9 0.0040 + bond_coeff @bond:n3-na harmonic 236.90 1.420 # SOURCE1 68 + bond_coeff @bond:n3-nh harmonic 240.71 1.416 # SOURCE1_SOURCE5 66 0.0085 + bond_coeff @bond:n3-no harmonic 256.88 1.398 # SOURCE3_SOURCE5 19 0.0132 + bond_coeff @bond:n3-o harmonic 269.04 1.303 # SOURCE3 4 0.1217 + bond_coeff @bond:n3-oh harmonic 176.15 1.415 # SOURCE1_SOURCE5 17 0.0055 + bond_coeff @bond:n3-os harmonic 160.59 1.441 # SOURCE1_SOURCE5 84 0.0191 + bond_coeff @bond:n3-p2 harmonic 275.64 1.670 # SOUECE3 1 + bond_coeff @bond:n3-p3 harmonic 229.90 1.730 # SOURCE1 40 + bond_coeff @bond:n3-p4 harmonic 253.83 1.697 # SOURCE1 88 + bond_coeff @bond:n3-p5 harmonic 275.98 1.670 # SOURCE1_SOURCE5 680 0.0109 + bond_coeff @bond:n3-py harmonic 256.22 1.694 # SOURCE4_SOURCE5 16 0.0080 + bond_coeff @bond:n3-s harmonic 228.53 1.792 # SOURCE3 3 0.0178 + bond_coeff @bond:n3-s4 harmonic 254.85 1.754 # SOURCE3_SOURCE5 15 0.0416 + bond_coeff @bond:n3-s6 harmonic 326.04 1.672 # SOURCE1_SOURCE5 243 0.0144 + bond_coeff @bond:n3-sh harmonic 266.66 1.739 # SOURCE3 3 0.0154 + bond_coeff @bond:n3-ss harmonic 279.14 1.724 # SOURCE3_SOURCE5 25 0.0197 + bond_coeff @bond:n3-sy harmonic 303.10 1.696 # SOURCE4_SOURCE5 511 0.0083 + bond_coeff @bond:n4-n4 harmonic 188.86 1.484 # SOURCE3 4 0.0089 + bond_coeff @bond:n4-na harmonic 224.44 1.435 # SOURCE3 9 0.0390 + bond_coeff @bond:n4-nh harmonic 201.09 1.466 # SOURCE3 5 0.0108 + bond_coeff @bond:n4-no harmonic 191.50 1.480 # SOUECE3 1 + bond_coeff @bond:n4-o harmonic 215.08 1.361 # SOURCE3 3 0.0041 + bond_coeff @bond:n4-oh harmonic 186.01 1.400 # SOURCE3 3 0.0115 + bond_coeff @bond:n4-os harmonic 172.30 1.421 # SOURCE3 5 0.0249 + bond_coeff @bond:n4-p2 harmonic 126.91 1.942 # SOURCE3 10 0.0643 + bond_coeff @bond:n4-p3 harmonic 149.95 1.880 # SOURCE3 5 0.0146 + bond_coeff @bond:n4-p4 harmonic 128.26 1.938 # SOURCE3 1 + bond_coeff @bond:n4-p5 harmonic 172.23 1.830 # SOURCE3 5 0.0087 + bond_coeff @bond:n4-py harmonic 141.24 1.902 # SOURCE3 4 + bond_coeff @bond:n4-s harmonic 204.02 1.832 # SOURCE3 3 0.0004 + bond_coeff @bond:n4-s4 harmonic 139.73 1.972 # SOURCE3 3 0.0198 + bond_coeff @bond:n4-s6 harmonic 162.90 1.914 # SOURCE3 5 0.0432 + bond_coeff @bond:n4-sh harmonic 216.47 1.811 # SOURCE3 3 0.0027 + bond_coeff @bond:n4-ss harmonic 215.86 1.812 # SOURCE3 5 0.0064 + bond_coeff @bond:na-na harmonic 253.88 1.401 # SOURCE1 40 + bond_coeff @bond:na-nb harmonic 310.48 1.347 # SOURCE4_SOURCE5 26 0.0093 + bond_coeff @bond:na-nc harmonic 300.49 1.356 # SOURCE3_SOURCE5 899 0.0083 + bond_coeff @bond:na-nd harmonic 302.44 1.354 # SOURCE3_SOURCE5 362 0.0113 + bond_coeff @bond:na-nh harmonic 254.81 1.400 # SOURCE1_SOURCE5 20 0.0066 + bond_coeff @bond:na-no harmonic 224.76 1.435 # SOURCE3_SOURCE5 16 0.0192 + bond_coeff @bond:na-o harmonic 347.95 1.239 # SOURCE1_SOURCE5 93 0.0208 + bond_coeff @bond:na-oh harmonic 191.21 1.393 # SOURCE3_SOURCE5 18 0.0144 + bond_coeff @bond:na-os harmonic 158.65 1.444 # SOURCE3 45 0.0423 + bond_coeff @bond:na-p2 harmonic 217.35 1.749 # SOURCE3 11 0.0192 + bond_coeff @bond:na-p3 harmonic 209.23 1.762 # SOURCE3 8 0.0113 + bond_coeff @bond:na-p4 harmonic 386.12 1.564 # SOURCE3 5 0.2161 + bond_coeff @bond:na-p5 harmonic 240.43 1.715 # SOURCE3 11 0.0238 + bond_coeff @bond:na-pc harmonic 228.54 1.732 # SOURCE3 81 0.0207 + bond_coeff @bond:na-pd harmonic 228.54 1.732 # SOURCE3 81 + bond_coeff @bond:na-py harmonic 242.60 1.712 # SOURCE3 2 + bond_coeff @bond:na-s harmonic 247.08 1.765 # SOURCE3 8 0.0095 + bond_coeff @bond:na-s4 harmonic 227.88 1.793 # SOURCE3 10 0.0421 + bond_coeff @bond:na-s6 harmonic 279.89 1.723 # SOURCE3_SOURCE5 15 0.0153 + bond_coeff @bond:na-sh harmonic 281.31 1.721 # SOURCE3 9 0.0113 + bond_coeff @bond:na-ss harmonic 271.85 1.732 # SOURCE3_SOURCE5 50 0.0325 + bond_coeff @bond:na-sy harmonic 276.32 1.727 # SOURCE3 1 + bond_coeff @bond:nb-nb harmonic 327.23 1.333 # SOURCE1_SOURCE5 98 0.0106 + bond_coeff @bond:nb-pb harmonic 358.21 1.587 # SOURCE1 162 0.0091 + bond_coeff @bond:nc-nc harmonic 290.67 1.365 # SOURCE3_SOURCE5 271 0.0065 + bond_coeff @bond:nc-nd harmonic 374.73 1.299 # SOURCE3_SOURCE5 185 0.0074 + bond_coeff @bond:nc-os harmonic 185.12 1.401 # SOURCE1_SOURCE5 243 0.0096 + bond_coeff @bond:nc-ss harmonic 376.65 1.626 # SOURCE1_SOURCE5 114 0.0148 + bond_coeff @bond:nc-sy harmonic 473.81 1.555 # SOURCE3 2 + bond_coeff @bond:nd-nd harmonic 290.67 1.365 # SOURCE3_SOURCE5 271 0.0065 + bond_coeff @bond:nd-os harmonic 185.12 1.401 # SOURCE1_SOURCE5 243 0.0096 + bond_coeff @bond:nd-ss harmonic 376.65 1.626 # SOURCE1_SOURCE5 114 0.0148 + bond_coeff @bond:nd-sy harmonic 473.81 1.555 # SOURCE3 2 + bond_coeff @bond:ne-ne harmonic 235.02 1.422 # SOURCE3_SOURCE5 47 0.0776 + bond_coeff @bond:ne-nf harmonic 432.27 1.263 # SOURCE4_SOURCE5 78 0.0037 + bond_coeff @bond:ne-o harmonic 360.78 1.231 # SOURCE3_SOURCE5 55 0.0223 + bond_coeff @bond:ne-p2 harmonic 387.40 1.563 # SOURCE3 14 0.1325 + bond_coeff @bond:ne-pe harmonic 242.60 1.712 # SOURCE3 28 0.1076 + bond_coeff @bond:ne-px harmonic 250.02 1.702 # SOURCE3 11 0.0883 + bond_coeff @bond:ne-py harmonic 338.14 1.605 # SOURCE4_SOURCE5 94 0.0111 + bond_coeff @bond:ne-s harmonic 503.04 1.537 # SOURCE3 22 0.1708 + bond_coeff @bond:ne-sx harmonic 200.62 1.838 # SOURCE3 7 0.1060 + bond_coeff @bond:ne-sy harmonic 326.04 1.672 # SOURCE3_SOURCE5 49 0.0285 + bond_coeff @bond:nf-nf harmonic 235.02 1.422 # SOURCE3_SOURCE5 28 0.0146 + bond_coeff @bond:nf-o harmonic 360.78 1.231 # SOURCE3_SOURCE5 15 0.0138 + bond_coeff @bond:nf-p2 harmonic 387.40 1.563 # SOURCE3 14 + bond_coeff @bond:nf-pf harmonic 242.60 1.712 # SOURCE3 28 + bond_coeff @bond:nf-px harmonic 250.02 1.702 # SOURCE3 11 + bond_coeff @bond:nf-py harmonic 338.14 1.605 # SOURCE4_SOURCE5 84 0.0113 + bond_coeff @bond:nf-s harmonic 503.04 1.537 # SOURCE3 22 + bond_coeff @bond:nf-sx harmonic 200.62 1.838 # SOURCE3 7 + bond_coeff @bond:nf-sy harmonic 326.04 1.672 # SOURCE3_SOURCE5 42 0.0197 + bond_coeff @bond:nh-nh harmonic 252.77 1.402 # SOURCE1_SOURCE5 8 0.0109 + bond_coeff @bond:nh-no harmonic 267.93 1.386 # SOURCE4_SOURCE5 22 0.0046 + bond_coeff @bond:nh-o harmonic 316.06 1.263 # SOURCE3_SOURCE5 18 0.0143 + bond_coeff @bond:nh-oh harmonic 175.33 1.416 # SOURCE4_SOURCE5 63 0.0072 + bond_coeff @bond:nh-os harmonic 175.90 1.415 # SOURCE4_SOURCE5 26 0.0063 + bond_coeff @bond:nh-p2 harmonic 268.13 1.679 # SOURCE3 17 0.0872 + bond_coeff @bond:nh-p3 harmonic 229.90 1.730 # SOURCE3 3 0.0016 + bond_coeff @bond:nh-p4 harmonic 247.02 1.706 # SOURCE3 3 0.0008 + bond_coeff @bond:nh-p5 harmonic 274.79 1.671 # SOURCE3 3 0.0007 + bond_coeff @bond:nh-s harmonic 233.85 1.784 # SOURCE3 3 0.0076 + bond_coeff @bond:nh-s4 harmonic 258.92 1.749 # SOURCE3 3 0.0203 + bond_coeff @bond:nh-s6 harmonic 301.91 1.698 # SOURCE4_SOURCE5 93 0.0076 + bond_coeff @bond:nh-sh harmonic 292.49 1.708 # SOURCE3 1 + bond_coeff @bond:nh-ss harmonic 291.53 1.709 # SOURCE1_SOURCE5 58 0.0020 + bond_coeff @bond:nh-sy harmonic 287.18 1.714 # SOURCE4_SOURCE5 239 0.0099 + bond_coeff @bond:n-n1 harmonic 319.16 1.340 # SOUECE3 1 + bond_coeff @bond:n-n2 harmonic 295.31 1.360 # SOURCE3_SOURCE5 272 0.0114 + bond_coeff @bond:n-n3 harmonic 250.92 1.404 # SOURCE3_SOURCE5 87 0.0076 + bond_coeff @bond:n-n4 harmonic 226.87 1.432 # SOURCE3 5 0.0098 + bond_coeff @bond:n-n harmonic 250.83 1.404 # SOURCE3_SOURCE5 47 0.0125 + bond_coeff @bond:n-na harmonic 248.27 1.407 # SOURCE3_SOURCE5 56 0.0060 + bond_coeff @bond:n-nc harmonic 295.87 1.360 # CORR_SOURCE5 121 0.0130 + bond_coeff @bond:n-nd harmonic 295.87 1.360 # CORR_SOURCE5 121 0.0130 + bond_coeff @bond:n-nh harmonic 253.32 1.402 # SOURCE4_SOURCE5 51 0.0075 + bond_coeff @bond:n-no harmonic 208.29 1.456 # SOURCE3 4 0.0327 + bond_coeff @bond:n-o harmonic 342.80 1.243 # SOURCE3_SOURCE5 16 0.0255 + bond_coeff @bond:n-oh harmonic 181.83 1.406 # SOURCE3_SOURCE5 119 0.0062 + bond_coeff @bond:no-no harmonic 65.41 1.824 # SOURCE3 1 + bond_coeff @bond:no-o harmonic 367.95 1.226 # SOURCE1_SOURCE5 4403 0.0099 + bond_coeff @bond:no-oh harmonic 181.96 1.406 # SOURCE2 1 + bond_coeff @bond:no-os harmonic 172.24 1.421 # SOURCE4_SOURCE5 138 0.0070 + bond_coeff @bond:no-p2 harmonic 224.52 1.738 # SOURCE3 10 0.2231 + bond_coeff @bond:no-p3 harmonic 165.61 1.844 # SOURCE3 3 0.0005 + bond_coeff @bond:no-p4 harmonic 154.11 1.870 # SOURCE3 3 0.0006 + bond_coeff @bond:no-p5 harmonic 170.31 1.834 # SOURCE3 4 0.0020 + bond_coeff @bond:no-s harmonic 264.31 1.742 # SOURCE3 2 + bond_coeff @bond:n-os harmonic 180.04 1.409 # SOURCE4_SOURCE5 73 0.0121 + bond_coeff @bond:no-s4 harmonic 131.30 1.996 # SOURCE3 3 0.0313 + bond_coeff @bond:no-s6 harmonic 138.28 1.976 # SOURCE3 3 0.0520 + bond_coeff @bond:no-sh harmonic 220.82 1.804 # SOURCE3 1 + bond_coeff @bond:no-ss harmonic 206.32 1.828 # SOURCE3 3 0.0244 + bond_coeff @bond:n-p2 harmonic 227.87 1.733 # SOURCE3 8 0.0217 + bond_coeff @bond:n-p3 harmonic 204.42 1.770 # SOURCE3 9 0.0118 + bond_coeff @bond:n-p4 harmonic 227.19 1.734 # SOURCE3 1 + bond_coeff @bond:n-p5 harmonic 238.92 1.717 # SOURCE4_SOURCE5 25 0.0133 + bond_coeff @bond:n-pc harmonic 223.19 1.740 # SOURCE3 3 0.0010 + bond_coeff @bond:n-pd harmonic 223.19 1.740 # SOURCE3 3 + bond_coeff @bond:n-s harmonic 245.64 1.767 # SOURCE3 3 0.0011 + bond_coeff @bond:n-s4 harmonic 244.86 1.768 # SOURCE3_SOURCE5 9 0.0163 + bond_coeff @bond:n-s6 harmonic 283.34 1.719 # SOURCE4_SOURCE5 45 0.0154 + bond_coeff @bond:n-sh harmonic 275.50 1.728 # SOURCE3 4 0.0128 + bond_coeff @bond:n-ss harmonic 277.23 1.726 # SOURCE3_SOURCE5 22 0.0103 + bond_coeff @bond:n-sy harmonic 285.29 1.716 # SOURCE4_SOURCE5 126 0.0086 + bond_coeff @bond:oh-oh harmonic 123.13 1.469 # SOURCE3 1 + bond_coeff @bond:oh-os harmonic 129.12 1.456 # SOURCE4_SOURCE5 49 0.0046 + bond_coeff @bond:oh-p2 harmonic 329.87 1.630 # SOURCE3 8 0.0916 + bond_coeff @bond:oh-p3 harmonic 285.03 1.677 # SOURCE3 3 0.0148 + bond_coeff @bond:oh-p4 harmonic 318.66 1.641 # SOURCE3 4 0.0092 + bond_coeff @bond:oh-p5 harmonic 346.03 1.615 # SOURCE3_SOURCE5 1121 0.0129 + bond_coeff @bond:oh-py harmonic 344.61 1.616 # SOURCE3_SOURCE5 112 0.0110 + bond_coeff @bond:oh-s harmonic 219.79 1.812 # SOURCE3 2 + bond_coeff @bond:oh-s4 harmonic 309.00 1.696 # SOURCE4_SOURCE5 29 0.0100 + bond_coeff @bond:oh-s6 harmonic 373.26 1.635 # SOURCE3_SOURCE5 193 0.0162 + bond_coeff @bond:oh-sh harmonic 312.59 1.692 # SOURCE3 2 0.0003 + bond_coeff @bond:oh-ss harmonic 316.41 1.688 # SOURCE3_SOURCE5 12 0.0167 + bond_coeff @bond:oh-sy harmonic 356.03 1.650 # SOURCE4_SOURCE5 123 0.0037 + bond_coeff @bond:o-o harmonic 141.39 1.430 # SOURCE3 2 0.0500 + bond_coeff @bond:o-oh harmonic 104.37 1.517 # SOURCE3 2 + bond_coeff @bond:o-os harmonic 109.10 1.504 # SOURCE3 3 0.0117 + bond_coeff @bond:o-p2 harmonic 492.04 1.508 # SOURCE3 17 0.0306 + bond_coeff @bond:o-p3 harmonic 480.47 1.515 # SOURCE3 35 0.0297 + bond_coeff @bond:o-p4 harmonic 498.98 1.504 # SOURCE3_SOURCE5 60 0.0565 + bond_coeff @bond:o-p5 harmonic 529.55 1.487 # SOURCE1_SOURCE5 1318 0.0133 + bond_coeff @bond:o-pe harmonic 470.81 1.521 # SOURCE3 20 0.0171 + bond_coeff @bond:o-pf harmonic 470.81 1.521 # SOURCE3 20 + bond_coeff @bond:o-px harmonic 499.66 1.504 # SOURCE3_SOURCE5 45 0.0136 + bond_coeff @bond:o-py harmonic 527.91 1.488 # SOURCE3_SOURCE5 119 0.0072 + bond_coeff @bond:o-s harmonic 226.13 1.802 # SOURCE3 2 + bond_coeff @bond:o-s2 harmonic 417.99 1.599 # SOURCE3 3 0.0707 + bond_coeff @bond:o-s4 harmonic 572.26 1.504 # SOURCE1_SOURCE5 137 0.0127 + bond_coeff @bond:o-s6 harmonic 683.03 1.453 # SOURCE1_SOURCE5 2456 0.0105 + bond_coeff @bond:o-sh harmonic 410.02 1.605 # SOURCE3 2 + bond_coeff @bond:os-os harmonic 124.74 1.465 # SOURCE1_SOURCE5 69 0.0090 + bond_coeff @bond:os-p2 harmonic 396.10 1.573 # SOURCE1 16 + bond_coeff @bond:os-p3 harmonic 287.31 1.674 # SOURCE3_SOURCE5 22 0.0105 + bond_coeff @bond:os-p4 harmonic 323.70 1.636 # SOURCE3 4 0.0057 + bond_coeff @bond:os-p5 harmonic 346.25 1.615 # SOURCE1_SOURCE5 1200 0.0218 + bond_coeff @bond:os-py harmonic 342.10 1.619 # SOURCE3_SOURCE5 68 0.0106 + bond_coeff @bond:os-s harmonic 227.43 1.800 # SOURCE3 3 0.0052 + bond_coeff @bond:o-ss harmonic 567.21 1.507 # SOURCE3_SOURCE5 22 0.0235 + bond_coeff @bond:os-s4 harmonic 312.40 1.692 # SOURCE3_SOURCE5 25 0.0189 + bond_coeff @bond:os-s6 harmonic 387.79 1.623 # SOURCE1_SOURCE5 242 0.0147 + bond_coeff @bond:os-sh harmonic 333.31 1.671 # SOURCE3 3 0.0106 + bond_coeff @bond:os-ss harmonic 301.43 1.704 # SOURCE3 9 0.0277 + bond_coeff @bond:os-sy harmonic 306.02 1.699 # SOURCE3 1 + bond_coeff @bond:o-sx harmonic 555.55 1.513 # SOURCE3_SOURCE5 136 0.0072 + bond_coeff @bond:o-sy harmonic 653.16 1.466 # SOURCE3_SOURCE5 2007 0.0061 + bond_coeff @bond:p2-p2 harmonic 307.63 1.786 # SOURCE3 25 0.3488 + bond_coeff @bond:p2-p3 harmonic 118.00 2.152 # SOURCE3 9 0.1777 + bond_coeff @bond:p2-p4 harmonic 110.68 2.179 # SOUECE3 1 + bond_coeff @bond:p2-p5 harmonic 110.42 2.180 # SOUECE3 1 + bond_coeff @bond:p2-pe harmonic 244.92 1.867 # SOURCE3 16 0.3571 + bond_coeff @bond:p2-pf harmonic 244.92 1.867 # SOURCE3 16 + bond_coeff @bond:p2-s harmonic 375.05 1.772 # SOURCE3 26 0.3014 + bond_coeff @bond:p2-s4 harmonic 126.27 2.190 # SOUECE3 1 + bond_coeff @bond:p2-s6 harmonic 129.28 2.180 # SOUECE3 1 + bond_coeff @bond:p2-sh harmonic 217.02 1.971 # SOURCE3 10 0.2829 + bond_coeff @bond:p2-ss harmonic 219.87 1.966 # SOURCE3 10 0.2739 + bond_coeff @bond:p3-p3 harmonic 101.97 2.214 # SOURCE1 41 + bond_coeff @bond:p3-p4 harmonic 101.50 2.216 # SOURCE3 3 0.0011 + bond_coeff @bond:p3-p5 harmonic 102.21 2.213 # SOURCE3 9 0.0265 + bond_coeff @bond:p3-s harmonic 168.70 2.070 # SOUECE3 1 + bond_coeff @bond:p3-s4 harmonic 161.75 2.087 # SOURCE3 8 0.2235 + bond_coeff @bond:p3-s6 harmonic 165.79 2.077 # SOURCE3 11 0.1420 + bond_coeff @bond:p3-sh harmonic 144.95 2.132 # SOURCE3 3 0.0078 + bond_coeff @bond:p3-ss harmonic 148.86 2.121 # SOURCE3 3 0.0059 + bond_coeff @bond:p4-p4 harmonic 157.68 2.034 # SOURCE1 1 + bond_coeff @bond:p4-p5 harmonic 96.70 2.237 # SOUECE3 1 + bond_coeff @bond:p4-s harmonic 140.16 2.146 # SOURCE3 5 0.0601 + bond_coeff @bond:p4-s4 harmonic 109.64 2.251 # SOUECE3 1 + bond_coeff @bond:p4-s6 harmonic 105.24 2.269 # SOUECE3 1 + bond_coeff @bond:p4-sh harmonic 151.04 2.115 # SOURCE3 4 0.0008 + bond_coeff @bond:p4-ss harmonic 155.14 2.104 # SOURCE3 4 0.0044 + bond_coeff @bond:p5-p5 harmonic 149.95 2.054 # SOURCE1 1 + bond_coeff @bond:p5-s harmonic 239.16 1.934 # SOURCE1_SOURCE5 173 0.0138 + bond_coeff @bond:p5-s4 harmonic 181.84 2.040 # SOUECE3 1 + bond_coeff @bond:p5-s6 harmonic 181.84 2.040 # SOUECE3 1 + bond_coeff @bond:p5-sh harmonic 163.76 2.082 # SOURCE3 3 0.0035 + bond_coeff @bond:p5-ss harmonic 150.09 2.118 # SOURCE4_SOURCE5 70 0.0117 + bond_coeff @bond:pe-pe harmonic 136.46 2.092 # SOURCE3 7 0.1369 + bond_coeff @bond:pe-pf harmonic 149.57 2.055 # SOURCE3 1 + bond_coeff @bond:pe-px harmonic 169.76 2.005 # SOURCE3 12 0.2609 + bond_coeff @bond:pe-py harmonic 161.32 2.025 # SOURCE3 12 0.2617 + bond_coeff @bond:pe-s harmonic 390.65 1.758 # SOURCE3 31 0.3197 + bond_coeff @bond:pe-sx harmonic 133.00 2.168 # SOURCE3 9 0.1743 + bond_coeff @bond:pe-sy harmonic 119.67 2.213 # SOURCE3 6 0.0127 + bond_coeff @bond:pf-pf harmonic 136.46 2.092 # SOURCE3 7 + bond_coeff @bond:pf-px harmonic 169.76 2.005 # SOURCE3 12 + bond_coeff @bond:pf-py harmonic 161.32 2.025 # SOURCE3 12 + bond_coeff @bond:pf-s harmonic 390.65 1.758 # SOURCE3 31 + bond_coeff @bond:pf-sx harmonic 133.00 2.168 # SOURCE3 9 + bond_coeff @bond:pf-sy harmonic 119.67 2.213 # SOURCE3 6 + bond_coeff @bond:px-py harmonic 105.60 2.199 # SOURCE3 5 0.0238 + bond_coeff @bond:px-sx harmonic 111.92 2.242 # SOURCE3 3 0.0119 + bond_coeff @bond:px-sy harmonic 110.14 2.249 # SOURCE3 3 0.0272 + bond_coeff @bond:py-py harmonic 108.87 2.186 # SOURCE3 8 0.0132 + bond_coeff @bond:py-sx harmonic 107.66 2.259 # SOURCE3 7 0.0603 + bond_coeff @bond:py-sy harmonic 128.67 2.182 # SOURCE3 5 0.0047 + bond_coeff @bond:s4-s4 harmonic 243.62 2.080 # SOUECE3 1 + bond_coeff @bond:s4-s6 harmonic 243.62 2.080 # SOUECE3 1 + bond_coeff @bond:s4-sh harmonic 196.89 2.168 # SOURCE3 3 0.0227 + bond_coeff @bond:s4-ss harmonic 197.83 2.166 # SOURCE3 5 0.0247 + bond_coeff @bond:s6-s6 harmonic 243.62 2.080 # SOUECE3 1 + bond_coeff @bond:s6-sh harmonic 227.44 2.108 # SOURCE3 3 0.0144 + bond_coeff @bond:s6-ss harmonic 221.98 2.118 # SOURCE3 5 0.0209 + bond_coeff @bond:sh-sh harmonic 257.31 2.058 # SOURCE2 1 + bond_coeff @bond:sh-ss harmonic 251.60 2.067 # SOURCE3 3 0.0029 + bond_coeff @bond:s-s harmonic 276.08 2.030 # SOURCE3 1 + bond_coeff @bond:s-s2 harmonic 391.11 1.897 # SOURCE1 5 + bond_coeff @bond:s-s4 harmonic 246.05 2.076 # SOURCE3 4 0.0345 + bond_coeff @bond:s-s6 harmonic 270.56 2.038 # SOURCE3 3 0.0311 + bond_coeff @bond:s-sh harmonic 226.34 2.110 # SOURCE3 2 + bond_coeff @bond:s-ss harmonic 238.28 2.089 # SOURCE3 1 + bond_coeff @bond:ss-ss harmonic 248.01 2.073 # SOURCE1_SOURCE5 457 0.0074 + bond_coeff @bond:sx-sx harmonic 119.03 2.391 # SOURCE3 3 0.0185 + bond_coeff @bond:sx-sy harmonic 160.84 2.255 # SOURCE3 5 0.0737 + bond_coeff @bond:sy-sy harmonic 162.69 2.250 # SOURCE3 3 0.0289 + bond_coeff @bond:br-cd harmonic 172.53 1.885 # SOURCE4_SOURCE5 89 0.0082 + bond_coeff @bond:c1-cf harmonic 518.69 1.315 # SOURCE4 6 + bond_coeff @bond:cd-f harmonic 364.99 1.341 # SOURCE4_SOURCE5 46 0.0041 + bond_coeff @bond:cd-n4 harmonic 236.72 1.493 # SOURCE4 7 + bond_coeff @bond:cd-nf harmonic 356.61 1.379 # SOURCE4_SOURCE5 52 0.0115 + bond_coeff @bond:cd-no harmonic 296.62 1.429 # SOURCE4_SOURCE5 253 0.0081 + bond_coeff @bond:cd-sh harmonic 223.28 1.769 # SOURCE4_SOURCE5 14 0.0031 + bond_coeff @bond:cd-sx harmonic 198.26 1.811 # SOURCE4_SOURCE5 28 0.0024 + bond_coeff @bond:cc-cy harmonic 259.34 1.505 # SOURCE4_SOURCE5 11 0.0006 + bond_coeff @bond:cf-cl harmonic 174.72 1.764 # SOURCE4_SOURCE5 66 0.0129 + bond_coeff @bond:cf-cx harmonic 261.83 1.502 # SOURCE4_SOURCE5 26 0.0077 + bond_coeff @bond:cf-cy harmonic 250.06 1.516 # SOURCE4_SOURCE5 36 0.0052 + bond_coeff @bond:cf-na harmonic 305.30 1.421 # SOURCE4_SOURCE5 6 0.0049 + bond_coeff @bond:cf-ss harmonic 215.60 1.781 # SOURCE4_SOURCE5 46 0.0106 + bond_coeff @bond:cq-na harmonic 349.52 1.384 # SOURCE4 7 + bond_coeff @bond:cq-nb harmonic 414.72 1.339 # SOURCE4_SOURCE5 120 0.0071 + bond_coeff @bond:cl-py harmonic 152.76 2.045 # SOURCE5 45 0.0072 + bond_coeff @bond:f-py harmonic 456.16 1.577 # SOURCE5 25 0.0035 + bond_coeff @bond:py-s harmonic 215.89 1.973 # SOURCE5 17 0.0159 + bond_coeff @bond:cy-nh harmonic 251.08 1.476 # SOURCE5 16 0.0050 + bond_coeff @bond:cy-hx harmonic 386.49 1.091 # SOURCE5 13 0.0007 + bond_coeff @bond:br-ce harmonic 163.42 1.905 # SOURCE5 12 0.0099 + bond_coeff @bond:cc-i harmonic 110.60 2.120 # SOURCE5 11 0.0086 + bond_coeff @bond:cy-n4 harmonic 214.44 1.522 # SOURCE5 11 0.0076 + bond_coeff @bond:cy-p3 harmonic 146.83 1.908 # SOURCE5 10 0.0056 + bond_coeff @bond:cy-na harmonic 279.03 1.446 # SOURCE5 8 0.0049 + bond_coeff @bond:cx-n4 harmonic 234.29 1.496 # SOURCE5 9 0.0009 + bond_coeff @bond:ne-s4 harmonic 338.65 1.660 # SOURCE5 6 0.0027 + bond_coeff @bond:cv-ss harmonic 228.75 1.761 # SOURCE5 8 0.0086 + bond_coeff @bond:cy-no harmonic 216.62 1.519 # SOURCE5 7 0.0035 + bond_coeff @bond:ce-cv harmonic 436.82 1.360 # SOURCE5 6 0.0111 + bond_coeff @bond:cd-i harmonic 111.95 2.115 # SOURCE5 7 0.0138 + bond_coeff @bond:cy-s4 harmonic 149.47 1.913 # SOURCE5 5 0.0068 + bond_coeff @bond:n2-sy harmonic 491.42 1.544 # SOURCE5 7 0.0042 + bond_coeff @bond:cc-s6 harmonic 196.41 1.814 # SOURCE5 6 0.0108 + bond_coeff @bond:i-s2 harmonic 48.08 2.883 # SOURCE5 5 0.0165 + bond_coeff @bond:br-cy harmonic 144.56 1.951 # SOURCE5 5 0.0056 + bond_coeff @bond:br-cf harmonic 163.42 1.905 # SOURCE5 12 0.0099 + bond_coeff @bond:nf-s4 harmonic 338.65 1.660 # SOURCE5 6 0.0027 + bond_coeff @bond:cf-cv harmonic 436.82 1.360 # SOURCE5 6 0.0111 + bond_coeff @bond:cd-s6 harmonic 196.41 1.814 # SOURCE5 6 0.0108 + bond_coeff @bond:ss-sy harmonic 177.36 2.212 # SOURCE5 4 0.0105 + bond_coeff @bond:h5-ce harmonic 390.52 1.089 # SOURCE5 4 0.0006 + bond_coeff @bond:h5-cf harmonic 390.52 1.089 # SOURCE5 4 0.0006 + bond_coeff @bond:ce-s4 harmonic 226.75 1.764 # SOURCE5 4 0.0087 + bond_coeff @bond:cf-s4 harmonic 226.69 1.764 # SOURCE5 4 0.0087 + bond_coeff @bond:cy-py harmonic 136.02 1.937 # SOURCE5 4 0.0000 + bond_coeff @bond:cd-o harmonic 649.55 1.219 # SOURCE5 4 0.0015 + bond_coeff @bond:ne-s6 harmonic 412.23 1.598 # SOURCE5 3 0.0054 + bond_coeff @bond:nf-s6 harmonic 412.23 1.598 # SOURCE5 3 0.0054 + bond_coeff @bond:ce-no harmonic 262.66 1.463 # SOURCE5 3 0.0129 + bond_coeff @bond:cf-no harmonic 262.66 1.463 # SOURCE5 3 0.0129 + } # (end of bond_coeffs) + + write_once("Data Bonds By Type") { + @bond:ow-hw @atom:ow @atom:hw + @bond:hw-hw @atom:hw @atom:hw + @bond:br-br @atom:br @atom:br + @bond:br-c1 @atom:br @atom:c1 + @bond:br-c2 @atom:br @atom:c2 + @bond:br-c @atom:br @atom:c + @bond:br-c3 @atom:br @atom:c3 + @bond:br-ca @atom:br @atom:ca + @bond:br-cc @atom:br @atom:cc + @bond:br-cx @atom:br @atom:cx + @bond:br-n1 @atom:br @atom:n1 + @bond:br-n2 @atom:br @atom:n2 + @bond:br-n @atom:br @atom:n + @bond:br-n3 @atom:br @atom:n3 + @bond:br-n4 @atom:br @atom:n4 + @bond:br-na @atom:br @atom:na + @bond:br-nh @atom:br @atom:nh + @bond:br-no @atom:br @atom:no + @bond:br-o @atom:br @atom:o + @bond:br-oh @atom:br @atom:oh + @bond:br-os @atom:br @atom:os + @bond:br-p2 @atom:br @atom:p2 + @bond:br-p3 @atom:br @atom:p3 + @bond:br-p4 @atom:br @atom:p4 + @bond:br-p5 @atom:br @atom:p5 + @bond:br-s @atom:br @atom:s + @bond:br-s4 @atom:br @atom:s4 + @bond:br-s6 @atom:br @atom:s6 + @bond:br-sh @atom:br @atom:sh + @bond:br-ss @atom:br @atom:ss + @bond:c1-c1 @atom:c1 @atom:c1 + @bond:c1-c2 @atom:c1 @atom:c2 + @bond:c1-c3 @atom:c1 @atom:c3 + @bond:c1-ca @atom:c1 @atom:ca + @bond:c1-ce @atom:c1 @atom:ce + @bond:c1-cg @atom:c1 @atom:cg + @bond:c1-ch @atom:c1 @atom:ch + @bond:c1-cl @atom:c1 @atom:cl + @bond:c1-cx @atom:c1 @atom:cx + @bond:c1-f @atom:c1 @atom:f + @bond:c1-ha @atom:c1 @atom:ha + @bond:c1-hc @atom:c1 @atom:hc + @bond:c1-i @atom:c1 @atom:i + @bond:c1-n1 @atom:c1 @atom:n1 + @bond:c1-n2 @atom:c1 @atom:n2 + @bond:c1-n3 @atom:c1 @atom:n3 + @bond:c1-n4 @atom:c1 @atom:n4 + @bond:c1-n @atom:c1 @atom:n + @bond:c1-na @atom:c1 @atom:na + @bond:c1-ne @atom:c1 @atom:ne + @bond:c1-nf @atom:c1 @atom:nf + @bond:c1-nh @atom:c1 @atom:nh + @bond:c1-no @atom:c1 @atom:no + @bond:c1-o @atom:c1 @atom:o + @bond:c1-oh @atom:c1 @atom:oh + @bond:c1-os @atom:c1 @atom:os + @bond:c1-p2 @atom:c1 @atom:p2 + @bond:c1-p3 @atom:c1 @atom:p3 + @bond:c1-p4 @atom:c1 @atom:p4 + @bond:c1-p5 @atom:c1 @atom:p5 + @bond:c1-s2 @atom:c1 @atom:s2 + @bond:c1-s @atom:c1 @atom:s + @bond:c1-s4 @atom:c1 @atom:s4 + @bond:c1-s6 @atom:c1 @atom:s6 + @bond:c1-sh @atom:c1 @atom:sh + @bond:c1-ss @atom:c1 @atom:ss + @bond:c2-c2 @atom:c2 @atom:c2 + @bond:c2-c3 @atom:c2 @atom:c3 + @bond:c2-ca @atom:c2 @atom:ca + @bond:c2-cc @atom:c2 @atom:cc + @bond:c2-cd @atom:c2 @atom:cd + @bond:c2-ce @atom:c2 @atom:ce + @bond:c2-cf @atom:c2 @atom:cf + @bond:c2-cl @atom:c2 @atom:cl + @bond:c2-cu @atom:c2 @atom:cu + @bond:c2-cx @atom:c2 @atom:cx + @bond:c2-cy @atom:c2 @atom:cy + @bond:c2-f @atom:c2 @atom:f + @bond:c2-h4 @atom:c2 @atom:h4 + @bond:c2-h5 @atom:c2 @atom:h5 + @bond:c2-ha @atom:c2 @atom:ha + @bond:c2-hc @atom:c2 @atom:hc + @bond:c2-hx @atom:c2 @atom:hx + @bond:c2-i @atom:c2 @atom:i + @bond:c2-n1 @atom:c2 @atom:n1 + @bond:c2-n2 @atom:c2 @atom:n2 + @bond:c2-n3 @atom:c2 @atom:n3 + @bond:c2-n @atom:c2 @atom:n + @bond:c2-n4 @atom:c2 @atom:n4 + @bond:c2-na @atom:c2 @atom:na + @bond:c2-nc @atom:c2 @atom:nc + @bond:c2-nd @atom:c2 @atom:nd + @bond:c2-ne @atom:c2 @atom:ne + @bond:c2-nf @atom:c2 @atom:nf + @bond:c2-nh @atom:c2 @atom:nh + @bond:c2-no @atom:c2 @atom:no + @bond:c2-o @atom:c2 @atom:o + @bond:c2-oh @atom:c2 @atom:oh + @bond:c2-os @atom:c2 @atom:os + @bond:c2-p2 @atom:c2 @atom:p2 + @bond:c2-p3 @atom:c2 @atom:p3 + @bond:c2-p4 @atom:c2 @atom:p4 + @bond:c2-p5 @atom:c2 @atom:p5 + @bond:c2-pe @atom:c2 @atom:pe + @bond:c2-pf @atom:c2 @atom:pf + @bond:c2-s2 @atom:c2 @atom:s2 + @bond:c2-s @atom:c2 @atom:s + @bond:c2-s4 @atom:c2 @atom:s4 + @bond:c2-s6 @atom:c2 @atom:s6 + @bond:c2-sh @atom:c2 @atom:sh + @bond:c2-ss @atom:c2 @atom:ss + @bond:c3-c3 @atom:c3 @atom:c3 + @bond:c3-ca @atom:c3 @atom:ca + @bond:c3-cc @atom:c3 @atom:cc + @bond:c3-cd @atom:c3 @atom:cd + @bond:c3-ce @atom:c3 @atom:ce + @bond:c3-cf @atom:c3 @atom:cf + @bond:c3-cl @atom:c3 @atom:cl + @bond:c3-cu @atom:c3 @atom:cu + @bond:c3-cv @atom:c3 @atom:cv + @bond:c3-cx @atom:c3 @atom:cx + @bond:c3-cy @atom:c3 @atom:cy + @bond:c3-f @atom:c3 @atom:f + @bond:c3-h1 @atom:c3 @atom:h1 + @bond:c3-h2 @atom:c3 @atom:h2 + @bond:c3-h3 @atom:c3 @atom:h3 + @bond:c3-hc @atom:c3 @atom:hc + @bond:c3-hx @atom:c3 @atom:hx + @bond:c3-i @atom:c3 @atom:i + @bond:c3-n1 @atom:c3 @atom:n1 + @bond:c3-n2 @atom:c3 @atom:n2 + @bond:c3-n @atom:c3 @atom:n + @bond:c3-n3 @atom:c3 @atom:n3 + @bond:c3-n4 @atom:c3 @atom:n4 + @bond:c3-na @atom:c3 @atom:na + @bond:c3-nc @atom:c3 @atom:nc + @bond:c3-nd @atom:c3 @atom:nd + @bond:c3-nh @atom:c3 @atom:nh + @bond:c3-no @atom:c3 @atom:no + @bond:c3-o @atom:c3 @atom:o + @bond:c3-oh @atom:c3 @atom:oh + @bond:c3-os @atom:c3 @atom:os + @bond:c3-p2 @atom:c3 @atom:p2 + @bond:c3-p3 @atom:c3 @atom:p3 + @bond:c3-p4 @atom:c3 @atom:p4 + @bond:c3-p5 @atom:c3 @atom:p5 + @bond:c3-px @atom:c3 @atom:px + @bond:c3-py @atom:c3 @atom:py + @bond:c3-s @atom:c3 @atom:s + @bond:c3-s4 @atom:c3 @atom:s4 + @bond:c3-s6 @atom:c3 @atom:s6 + @bond:c3-sh @atom:c3 @atom:sh + @bond:c3-ss @atom:c3 @atom:ss + @bond:c3-sx @atom:c3 @atom:sx + @bond:c3-sy @atom:c3 @atom:sy + @bond:ca-ca @atom:ca @atom:ca + @bond:ca-cc @atom:ca @atom:cc + @bond:ca-cd @atom:ca @atom:cd + @bond:ca-ce @atom:ca @atom:ce + @bond:ca-cf @atom:ca @atom:cf + @bond:ca-cg @atom:ca @atom:cg + @bond:ca-ch @atom:ca @atom:ch + @bond:ca-cl @atom:ca @atom:cl + @bond:ca-cp @atom:ca @atom:cp + @bond:ca-cq @atom:ca @atom:cq + @bond:ca-cx @atom:ca @atom:cx + @bond:ca-cy @atom:ca @atom:cy + @bond:ca-f @atom:ca @atom:f + @bond:ca-h4 @atom:ca @atom:h4 + @bond:ca-h5 @atom:ca @atom:h5 + @bond:ca-ha @atom:ca @atom:ha + @bond:ca-i @atom:ca @atom:i + @bond:ca-n1 @atom:ca @atom:n1 + @bond:ca-n2 @atom:ca @atom:n2 + @bond:ca-n @atom:ca @atom:n + @bond:ca-n4 @atom:ca @atom:n4 + @bond:ca-na @atom:ca @atom:na + @bond:ca-nb @atom:ca @atom:nb + @bond:ca-nc @atom:ca @atom:nc + @bond:ca-nd @atom:ca @atom:nd + @bond:ca-ne @atom:ca @atom:ne + @bond:ca-nf @atom:ca @atom:nf + @bond:ca-nh @atom:ca @atom:nh + @bond:ca-no @atom:ca @atom:no + @bond:ca-o @atom:ca @atom:o + @bond:ca-oh @atom:ca @atom:oh + @bond:ca-os @atom:ca @atom:os + @bond:ca-p2 @atom:ca @atom:p2 + @bond:ca-p3 @atom:ca @atom:p3 + @bond:ca-p4 @atom:ca @atom:p4 + @bond:ca-p5 @atom:ca @atom:p5 + @bond:ca-pe @atom:ca @atom:pe + @bond:ca-pf @atom:ca @atom:pf + @bond:ca-px @atom:ca @atom:px + @bond:ca-py @atom:ca @atom:py + @bond:ca-s @atom:ca @atom:s + @bond:ca-s4 @atom:ca @atom:s4 + @bond:ca-s6 @atom:ca @atom:s6 + @bond:ca-sh @atom:ca @atom:sh + @bond:ca-ss @atom:ca @atom:ss + @bond:ca-sx @atom:ca @atom:sx + @bond:ca-sy @atom:ca @atom:sy + @bond:c-c1 @atom:c @atom:c1 + @bond:c-c2 @atom:c @atom:c2 + @bond:c-c @atom:c @atom:c + @bond:c-c3 @atom:c @atom:c3 + @bond:c-ca @atom:c @atom:ca + @bond:c-cc @atom:c @atom:cc + @bond:cc-cc @atom:cc @atom:cc + @bond:cc-cd @atom:cc @atom:cd + @bond:cc-ce @atom:cc @atom:ce + @bond:cc-cf @atom:cc @atom:cf + @bond:cc-cg @atom:cc @atom:cg + @bond:cc-ch @atom:cc @atom:ch + @bond:cc-cl @atom:cc @atom:cl + @bond:cc-cx @atom:cc @atom:cx + @bond:c-cd @atom:c @atom:cd + @bond:c-ce @atom:c @atom:ce + @bond:c-cf @atom:c @atom:cf + @bond:cc-f @atom:cc @atom:f + @bond:c-cg @atom:c @atom:cg + @bond:c-ch @atom:c @atom:ch + @bond:cc-h4 @atom:cc @atom:h4 + @bond:cc-h5 @atom:cc @atom:h5 + @bond:cc-ha @atom:cc @atom:ha + @bond:c-cl @atom:c @atom:cl + @bond:cc-n2 @atom:cc @atom:n2 + @bond:cc-n @atom:cc @atom:n + @bond:cc-n4 @atom:cc @atom:n4 + @bond:cc-na @atom:cc @atom:na + @bond:cc-nc @atom:cc @atom:nc + @bond:cc-nd @atom:cc @atom:nd + @bond:cc-ne @atom:cc @atom:ne + @bond:cc-nf @atom:cc @atom:nf + @bond:cc-nh @atom:cc @atom:nh + @bond:cc-no @atom:cc @atom:no + @bond:cc-oh @atom:cc @atom:oh + @bond:cc-os @atom:cc @atom:os + @bond:cc-pd @atom:cc @atom:pd + @bond:cc-sh @atom:cc @atom:sh + @bond:cc-ss @atom:cc @atom:ss + @bond:cc-sx @atom:cc @atom:sx + @bond:cc-sy @atom:cc @atom:sy + @bond:c-cu @atom:c @atom:cu + @bond:c-cx @atom:c @atom:cx + @bond:c-cy @atom:c @atom:cy + @bond:cd-cd @atom:cd @atom:cd + @bond:cd-ce @atom:cd @atom:ce + @bond:cd-cf @atom:cd @atom:cf + @bond:cd-cg @atom:cd @atom:cg + @bond:cd-ch @atom:cd @atom:ch + @bond:cd-cl @atom:cd @atom:cl + @bond:cd-cx @atom:cd @atom:cx + @bond:cd-cy @atom:cd @atom:cy + @bond:cd-h4 @atom:cd @atom:h4 + @bond:cd-h5 @atom:cd @atom:h5 + @bond:cd-ha @atom:cd @atom:ha + @bond:cd-n2 @atom:cd @atom:n2 + @bond:cd-n @atom:cd @atom:n + @bond:cd-na @atom:cd @atom:na + @bond:cd-nc @atom:cd @atom:nc + @bond:cd-nd @atom:cd @atom:nd + @bond:cd-ne @atom:cd @atom:ne + @bond:cd-nh @atom:cd @atom:nh + @bond:cd-oh @atom:cd @atom:oh + @bond:cd-os @atom:cd @atom:os + @bond:cd-pc @atom:cd @atom:pc + @bond:cd-ss @atom:cd @atom:ss + @bond:cd-sy @atom:cd @atom:sy + @bond:ce-ce @atom:ce @atom:ce + @bond:ce-cf @atom:ce @atom:cf + @bond:ce-cg @atom:ce @atom:cg + @bond:ce-ch @atom:ce @atom:ch + @bond:ce-cl @atom:ce @atom:cl + @bond:ce-cx @atom:ce @atom:cx + @bond:ce-cy @atom:ce @atom:cy + @bond:ce-h4 @atom:ce @atom:h4 + @bond:ce-ha @atom:ce @atom:ha + @bond:ce-n1 @atom:ce @atom:n1 + @bond:ce-n2 @atom:ce @atom:n2 + @bond:ce-n @atom:ce @atom:n + @bond:ce-na @atom:ce @atom:na + @bond:ce-ne @atom:ce @atom:ne + @bond:ce-nf @atom:ce @atom:nf + @bond:ce-nh @atom:ce @atom:nh + @bond:ce-oh @atom:ce @atom:oh + @bond:ce-os @atom:ce @atom:os + @bond:ce-p2 @atom:ce @atom:p2 + @bond:ce-pe @atom:ce @atom:pe + @bond:ce-px @atom:ce @atom:px + @bond:ce-py @atom:ce @atom:py + @bond:ce-s @atom:ce @atom:s + @bond:ce-ss @atom:ce @atom:ss + @bond:ce-sx @atom:ce @atom:sx + @bond:ce-sy @atom:ce @atom:sy + @bond:c-f @atom:c @atom:f + @bond:cf-cf @atom:cf @atom:cf + @bond:cf-cg @atom:cf @atom:cg + @bond:cf-ch @atom:cf @atom:ch + @bond:cf-h4 @atom:cf @atom:h4 + @bond:cf-ha @atom:cf @atom:ha + @bond:cf-n1 @atom:cf @atom:n1 + @bond:cf-n2 @atom:cf @atom:n2 + @bond:cf-n @atom:cf @atom:n + @bond:cf-ne @atom:cf @atom:ne + @bond:cf-nf @atom:cf @atom:nf + @bond:cf-nh @atom:cf @atom:nh + @bond:cf-oh @atom:cf @atom:oh + @bond:cf-os @atom:cf @atom:os + @bond:cf-p2 @atom:cf @atom:p2 + @bond:cf-pf @atom:cf @atom:pf + @bond:cf-px @atom:cf @atom:px + @bond:cf-py @atom:cf @atom:py + @bond:cf-s @atom:cf @atom:s + @bond:cf-sx @atom:cf @atom:sx + @bond:cf-sy @atom:cf @atom:sy + @bond:cg-cg @atom:cg @atom:cg + @bond:cg-ch @atom:cg @atom:ch + @bond:cg-n1 @atom:cg @atom:n1 + @bond:cg-ne @atom:cg @atom:ne + @bond:cg-pe @atom:cg @atom:pe + @bond:c-h4 @atom:c @atom:h4 + @bond:c-h5 @atom:c @atom:h5 + @bond:c-ha @atom:c @atom:ha + @bond:ch-ch @atom:ch @atom:ch + @bond:ch-n1 @atom:ch @atom:n1 + @bond:ch-nf @atom:ch @atom:nf + @bond:ch-pf @atom:ch @atom:pf + @bond:c-i @atom:c @atom:i + @bond:cl-cl @atom:cl @atom:cl + @bond:cl-cx @atom:cl @atom:cx + @bond:cl-cy @atom:cl @atom:cy + @bond:cl-n1 @atom:cl @atom:n1 + @bond:cl-n2 @atom:cl @atom:n2 + @bond:cl-n3 @atom:cl @atom:n3 + @bond:cl-n @atom:cl @atom:n + @bond:cl-n4 @atom:cl @atom:n4 + @bond:cl-na @atom:cl @atom:na + @bond:cl-nh @atom:cl @atom:nh + @bond:cl-no @atom:cl @atom:no + @bond:cl-o @atom:cl @atom:o + @bond:cl-oh @atom:cl @atom:oh + @bond:cl-os @atom:cl @atom:os + @bond:cl-p2 @atom:cl @atom:p2 + @bond:cl-p3 @atom:cl @atom:p3 + @bond:cl-p4 @atom:cl @atom:p4 + @bond:cl-p5 @atom:cl @atom:p5 + @bond:cl-pb @atom:cl @atom:pb + @bond:cl-s @atom:cl @atom:s + @bond:cl-s2 @atom:cl @atom:s2 + @bond:cl-s4 @atom:cl @atom:s4 + @bond:cl-s6 @atom:cl @atom:s6 + @bond:cl-sh @atom:cl @atom:sh + @bond:cl-ss @atom:cl @atom:ss + @bond:cl-sx @atom:cl @atom:sx + @bond:cl-sy @atom:cl @atom:sy + @bond:c-n2 @atom:c @atom:n2 + @bond:c-n4 @atom:c @atom:n4 + @bond:c-n @atom:c @atom:n + @bond:c-nc @atom:c @atom:nc + @bond:c-nd @atom:c @atom:nd + @bond:c-ne @atom:c @atom:ne + @bond:c-nf @atom:c @atom:nf + @bond:c-no @atom:c @atom:no + @bond:c-o @atom:c @atom:o + @bond:c-oh @atom:c @atom:oh + @bond:c-os @atom:c @atom:os + @bond:c-p2 @atom:c @atom:p2 + @bond:c-p3 @atom:c @atom:p3 + @bond:c-p4 @atom:c @atom:p4 + @bond:c-p5 @atom:c @atom:p5 + @bond:cp-cp @atom:cp @atom:cp + @bond:cp-cq @atom:cp @atom:cq + @bond:c-pe @atom:c @atom:pe + @bond:c-pf @atom:c @atom:pf + @bond:cp-na @atom:cp @atom:na + @bond:cp-nb @atom:cp @atom:nb + @bond:c-px @atom:c @atom:px + @bond:c-py @atom:c @atom:py + @bond:cq-cq @atom:cq @atom:cq + @bond:c-s @atom:c @atom:s + @bond:c-s4 @atom:c @atom:s4 + @bond:c-s6 @atom:c @atom:s6 + @bond:c-sh @atom:c @atom:sh + @bond:c-ss @atom:c @atom:ss + @bond:c-sx @atom:c @atom:sx + @bond:c-sy @atom:c @atom:sy + @bond:cu-cu @atom:cu @atom:cu + @bond:cu-cx @atom:cu @atom:cx + @bond:cu-ha @atom:cu @atom:ha + @bond:cv-cv @atom:cv @atom:cv + @bond:cv-cy @atom:cv @atom:cy + @bond:cv-ha @atom:cv @atom:ha + @bond:cx-cv @atom:cx @atom:cv + @bond:cx-cx @atom:cx @atom:cx + @bond:cx-cy @atom:cx @atom:cy + @bond:cx-f @atom:cx @atom:f + @bond:cx-h1 @atom:cx @atom:h1 + @bond:cx-h2 @atom:cx @atom:h2 + @bond:cx-hc @atom:cx @atom:hc + @bond:cx-hx @atom:cx @atom:hx + @bond:cx-n2 @atom:cx @atom:n2 + @bond:cx-n3 @atom:cx @atom:n3 + @bond:cx-n @atom:cx @atom:n + @bond:cx-na @atom:cx @atom:na + @bond:cx-nh @atom:cx @atom:nh + @bond:cx-oh @atom:cx @atom:oh + @bond:cx-os @atom:cx @atom:os + @bond:cx-p3 @atom:cx @atom:p3 + @bond:cx-s4 @atom:cx @atom:s4 + @bond:cx-s6 @atom:cx @atom:s6 + @bond:cx-ss @atom:cx @atom:ss + @bond:cy-cy @atom:cy @atom:cy + @bond:cy-f @atom:cy @atom:f + @bond:cy-h1 @atom:cy @atom:h1 + @bond:cy-h2 @atom:cy @atom:h2 + @bond:cy-hc @atom:cy @atom:hc + @bond:cy-n @atom:cy @atom:n + @bond:cy-n3 @atom:cy @atom:n3 + @bond:cy-oh @atom:cy @atom:oh + @bond:cy-os @atom:cy @atom:os + @bond:cy-s6 @atom:cy @atom:s6 + @bond:cy-ss @atom:cy @atom:ss + @bond:cz-nh @atom:cz @atom:nh + @bond:f-n1 @atom:f @atom:n1 + @bond:f-n2 @atom:f @atom:n2 + @bond:f-n3 @atom:f @atom:n3 + @bond:f-n @atom:f @atom:n + @bond:f-n4 @atom:f @atom:n4 + @bond:f-na @atom:f @atom:na + @bond:f-nh @atom:f @atom:nh + @bond:f-no @atom:f @atom:no + @bond:f-o @atom:f @atom:o + @bond:f-oh @atom:f @atom:oh + @bond:f-os @atom:f @atom:os + @bond:f-p2 @atom:f @atom:p2 + @bond:f-p3 @atom:f @atom:p3 + @bond:f-p4 @atom:f @atom:p4 + @bond:f-p5 @atom:f @atom:p5 + @bond:f-s2 @atom:f @atom:s2 + @bond:f-s @atom:f @atom:s + @bond:f-s4 @atom:f @atom:s4 + @bond:f-s6 @atom:f @atom:s6 + @bond:f-sh @atom:f @atom:sh + @bond:f-ss @atom:f @atom:ss + @bond:hn-n1 @atom:hn @atom:n1 + @bond:hn-n2 @atom:hn @atom:n2 + @bond:hn-n3 @atom:hn @atom:n3 + @bond:hn-n @atom:hn @atom:n + @bond:hn-n4 @atom:hn @atom:n4 + @bond:hn-na @atom:hn @atom:na + @bond:hn-nh @atom:hn @atom:nh + @bond:hn-no @atom:hn @atom:no + @bond:ho-o @atom:ho @atom:o + @bond:ho-oh @atom:ho @atom:oh + @bond:hp-p2 @atom:hp @atom:p2 + @bond:hp-p3 @atom:hp @atom:p3 + @bond:hp-p4 @atom:hp @atom:p4 + @bond:hp-p5 @atom:hp @atom:p5 + @bond:hs-s @atom:hs @atom:s + @bond:hs-s4 @atom:hs @atom:s4 + @bond:hs-s6 @atom:hs @atom:s6 + @bond:hs-sh @atom:hs @atom:sh + @bond:i-i @atom:i @atom:i + @bond:i-n1 @atom:i @atom:n1 + @bond:i-n2 @atom:i @atom:n2 + @bond:i-n @atom:i @atom:n + @bond:i-n3 @atom:i @atom:n3 + @bond:i-n4 @atom:i @atom:n4 + @bond:i-na @atom:i @atom:na + @bond:i-nh @atom:i @atom:nh + @bond:i-no @atom:i @atom:no + @bond:i-o @atom:i @atom:o + @bond:i-oh @atom:i @atom:oh + @bond:i-os @atom:i @atom:os + @bond:i-p2 @atom:i @atom:p2 + @bond:i-p3 @atom:i @atom:p3 + @bond:i-p4 @atom:i @atom:p4 + @bond:i-p5 @atom:i @atom:p5 + @bond:i-s @atom:i @atom:s + @bond:i-s4 @atom:i @atom:s4 + @bond:i-s6 @atom:i @atom:s6 + @bond:i-sh @atom:i @atom:sh + @bond:i-ss @atom:i @atom:ss + @bond:n1-n1 @atom:n1 @atom:n1 + @bond:n1-n2 @atom:n1 @atom:n2 + @bond:n1-n3 @atom:n1 @atom:n3 + @bond:n1-n4 @atom:n1 @atom:n4 + @bond:n1-na @atom:n1 @atom:na + @bond:n1-nc @atom:n1 @atom:nc + @bond:n1-nd @atom:n1 @atom:nd + @bond:n1-ne @atom:n1 @atom:ne + @bond:n1-nf @atom:n1 @atom:nf + @bond:n1-nh @atom:n1 @atom:nh + @bond:n1-no @atom:n1 @atom:no + @bond:n1-o @atom:n1 @atom:o + @bond:n1-oh @atom:n1 @atom:oh + @bond:n1-os @atom:n1 @atom:os + @bond:n1-p2 @atom:n1 @atom:p2 + @bond:n1-p3 @atom:n1 @atom:p3 + @bond:n1-p4 @atom:n1 @atom:p4 + @bond:n1-p5 @atom:n1 @atom:p5 + @bond:n1-s2 @atom:n1 @atom:s2 + @bond:n1-s @atom:n1 @atom:s + @bond:n1-s4 @atom:n1 @atom:s4 + @bond:n1-s6 @atom:n1 @atom:s6 + @bond:n1-sh @atom:n1 @atom:sh + @bond:n1-ss @atom:n1 @atom:ss + @bond:n2-n2 @atom:n2 @atom:n2 + @bond:n2-n3 @atom:n2 @atom:n3 + @bond:n2-n4 @atom:n2 @atom:n4 + @bond:n2-na @atom:n2 @atom:na + @bond:n2-nc @atom:n2 @atom:nc + @bond:n2-nd @atom:n2 @atom:nd + @bond:n2-ne @atom:n2 @atom:ne + @bond:n2-nf @atom:n2 @atom:nf + @bond:n2-nh @atom:n2 @atom:nh + @bond:n2-no @atom:n2 @atom:no + @bond:n2-o @atom:n2 @atom:o + @bond:n2-oh @atom:n2 @atom:oh + @bond:n2-os @atom:n2 @atom:os + @bond:n2-p2 @atom:n2 @atom:p2 + @bond:n2-p3 @atom:n2 @atom:p3 + @bond:n2-p4 @atom:n2 @atom:p4 + @bond:n2-p5 @atom:n2 @atom:p5 + @bond:n2-pe @atom:n2 @atom:pe + @bond:n2-pf @atom:n2 @atom:pf + @bond:n2-s2 @atom:n2 @atom:s2 + @bond:n2-s4 @atom:n2 @atom:s4 + @bond:n2-s @atom:n2 @atom:s + @bond:n2-s6 @atom:n2 @atom:s6 + @bond:n2-sh @atom:n2 @atom:sh + @bond:n2-ss @atom:n2 @atom:ss + @bond:n3-n3 @atom:n3 @atom:n3 + @bond:n3-n4 @atom:n3 @atom:n4 + @bond:n3-na @atom:n3 @atom:na + @bond:n3-nh @atom:n3 @atom:nh + @bond:n3-no @atom:n3 @atom:no + @bond:n3-o @atom:n3 @atom:o + @bond:n3-oh @atom:n3 @atom:oh + @bond:n3-os @atom:n3 @atom:os + @bond:n3-p2 @atom:n3 @atom:p2 + @bond:n3-p3 @atom:n3 @atom:p3 + @bond:n3-p4 @atom:n3 @atom:p4 + @bond:n3-p5 @atom:n3 @atom:p5 + @bond:n3-py @atom:n3 @atom:py + @bond:n3-s @atom:n3 @atom:s + @bond:n3-s4 @atom:n3 @atom:s4 + @bond:n3-s6 @atom:n3 @atom:s6 + @bond:n3-sh @atom:n3 @atom:sh + @bond:n3-ss @atom:n3 @atom:ss + @bond:n3-sy @atom:n3 @atom:sy + @bond:n4-n4 @atom:n4 @atom:n4 + @bond:n4-na @atom:n4 @atom:na + @bond:n4-nh @atom:n4 @atom:nh + @bond:n4-no @atom:n4 @atom:no + @bond:n4-o @atom:n4 @atom:o + @bond:n4-oh @atom:n4 @atom:oh + @bond:n4-os @atom:n4 @atom:os + @bond:n4-p2 @atom:n4 @atom:p2 + @bond:n4-p3 @atom:n4 @atom:p3 + @bond:n4-p4 @atom:n4 @atom:p4 + @bond:n4-p5 @atom:n4 @atom:p5 + @bond:n4-py @atom:n4 @atom:py + @bond:n4-s @atom:n4 @atom:s + @bond:n4-s4 @atom:n4 @atom:s4 + @bond:n4-s6 @atom:n4 @atom:s6 + @bond:n4-sh @atom:n4 @atom:sh + @bond:n4-ss @atom:n4 @atom:ss + @bond:na-na @atom:na @atom:na + @bond:na-nb @atom:na @atom:nb + @bond:na-nc @atom:na @atom:nc + @bond:na-nd @atom:na @atom:nd + @bond:na-nh @atom:na @atom:nh + @bond:na-no @atom:na @atom:no + @bond:na-o @atom:na @atom:o + @bond:na-oh @atom:na @atom:oh + @bond:na-os @atom:na @atom:os + @bond:na-p2 @atom:na @atom:p2 + @bond:na-p3 @atom:na @atom:p3 + @bond:na-p4 @atom:na @atom:p4 + @bond:na-p5 @atom:na @atom:p5 + @bond:na-pc @atom:na @atom:pc + @bond:na-pd @atom:na @atom:pd + @bond:na-py @atom:na @atom:py + @bond:na-s @atom:na @atom:s + @bond:na-s4 @atom:na @atom:s4 + @bond:na-s6 @atom:na @atom:s6 + @bond:na-sh @atom:na @atom:sh + @bond:na-ss @atom:na @atom:ss + @bond:na-sy @atom:na @atom:sy + @bond:nb-nb @atom:nb @atom:nb + @bond:nb-pb @atom:nb @atom:pb + @bond:nc-nc @atom:nc @atom:nc + @bond:nc-nd @atom:nc @atom:nd + @bond:nc-os @atom:nc @atom:os + @bond:nc-ss @atom:nc @atom:ss + @bond:nc-sy @atom:nc @atom:sy + @bond:nd-nd @atom:nd @atom:nd + @bond:nd-os @atom:nd @atom:os + @bond:nd-ss @atom:nd @atom:ss + @bond:nd-sy @atom:nd @atom:sy + @bond:ne-ne @atom:ne @atom:ne + @bond:ne-nf @atom:ne @atom:nf + @bond:ne-o @atom:ne @atom:o + @bond:ne-p2 @atom:ne @atom:p2 + @bond:ne-pe @atom:ne @atom:pe + @bond:ne-px @atom:ne @atom:px + @bond:ne-py @atom:ne @atom:py + @bond:ne-s @atom:ne @atom:s + @bond:ne-sx @atom:ne @atom:sx + @bond:ne-sy @atom:ne @atom:sy + @bond:nf-nf @atom:nf @atom:nf + @bond:nf-o @atom:nf @atom:o + @bond:nf-p2 @atom:nf @atom:p2 + @bond:nf-pf @atom:nf @atom:pf + @bond:nf-px @atom:nf @atom:px + @bond:nf-py @atom:nf @atom:py + @bond:nf-s @atom:nf @atom:s + @bond:nf-sx @atom:nf @atom:sx + @bond:nf-sy @atom:nf @atom:sy + @bond:nh-nh @atom:nh @atom:nh + @bond:nh-no @atom:nh @atom:no + @bond:nh-o @atom:nh @atom:o + @bond:nh-oh @atom:nh @atom:oh + @bond:nh-os @atom:nh @atom:os + @bond:nh-p2 @atom:nh @atom:p2 + @bond:nh-p3 @atom:nh @atom:p3 + @bond:nh-p4 @atom:nh @atom:p4 + @bond:nh-p5 @atom:nh @atom:p5 + @bond:nh-s @atom:nh @atom:s + @bond:nh-s4 @atom:nh @atom:s4 + @bond:nh-s6 @atom:nh @atom:s6 + @bond:nh-sh @atom:nh @atom:sh + @bond:nh-ss @atom:nh @atom:ss + @bond:nh-sy @atom:nh @atom:sy + @bond:n-n1 @atom:n @atom:n1 + @bond:n-n2 @atom:n @atom:n2 + @bond:n-n3 @atom:n @atom:n3 + @bond:n-n4 @atom:n @atom:n4 + @bond:n-n @atom:n @atom:n + @bond:n-na @atom:n @atom:na + @bond:n-nc @atom:n @atom:nc + @bond:n-nd @atom:n @atom:nd + @bond:n-nh @atom:n @atom:nh + @bond:n-no @atom:n @atom:no + @bond:n-o @atom:n @atom:o + @bond:n-oh @atom:n @atom:oh + @bond:no-no @atom:no @atom:no + @bond:no-o @atom:no @atom:o + @bond:no-oh @atom:no @atom:oh + @bond:no-os @atom:no @atom:os + @bond:no-p2 @atom:no @atom:p2 + @bond:no-p3 @atom:no @atom:p3 + @bond:no-p4 @atom:no @atom:p4 + @bond:no-p5 @atom:no @atom:p5 + @bond:no-s @atom:no @atom:s + @bond:n-os @atom:n @atom:os + @bond:no-s4 @atom:no @atom:s4 + @bond:no-s6 @atom:no @atom:s6 + @bond:no-sh @atom:no @atom:sh + @bond:no-ss @atom:no @atom:ss + @bond:n-p2 @atom:n @atom:p2 + @bond:n-p3 @atom:n @atom:p3 + @bond:n-p4 @atom:n @atom:p4 + @bond:n-p5 @atom:n @atom:p5 + @bond:n-pc @atom:n @atom:pc + @bond:n-pd @atom:n @atom:pd + @bond:n-s @atom:n @atom:s + @bond:n-s4 @atom:n @atom:s4 + @bond:n-s6 @atom:n @atom:s6 + @bond:n-sh @atom:n @atom:sh + @bond:n-ss @atom:n @atom:ss + @bond:n-sy @atom:n @atom:sy + @bond:oh-oh @atom:oh @atom:oh + @bond:oh-os @atom:oh @atom:os + @bond:oh-p2 @atom:oh @atom:p2 + @bond:oh-p3 @atom:oh @atom:p3 + @bond:oh-p4 @atom:oh @atom:p4 + @bond:oh-p5 @atom:oh @atom:p5 + @bond:oh-py @atom:oh @atom:py + @bond:oh-s @atom:oh @atom:s + @bond:oh-s4 @atom:oh @atom:s4 + @bond:oh-s6 @atom:oh @atom:s6 + @bond:oh-sh @atom:oh @atom:sh + @bond:oh-ss @atom:oh @atom:ss + @bond:oh-sy @atom:oh @atom:sy + @bond:o-o @atom:o @atom:o + @bond:o-oh @atom:o @atom:oh + @bond:o-os @atom:o @atom:os + @bond:o-p2 @atom:o @atom:p2 + @bond:o-p3 @atom:o @atom:p3 + @bond:o-p4 @atom:o @atom:p4 + @bond:o-p5 @atom:o @atom:p5 + @bond:o-pe @atom:o @atom:pe + @bond:o-pf @atom:o @atom:pf + @bond:o-px @atom:o @atom:px + @bond:o-py @atom:o @atom:py + @bond:o-s @atom:o @atom:s + @bond:o-s2 @atom:o @atom:s2 + @bond:o-s4 @atom:o @atom:s4 + @bond:o-s6 @atom:o @atom:s6 + @bond:o-sh @atom:o @atom:sh + @bond:os-os @atom:os @atom:os + @bond:os-p2 @atom:os @atom:p2 + @bond:os-p3 @atom:os @atom:p3 + @bond:os-p4 @atom:os @atom:p4 + @bond:os-p5 @atom:os @atom:p5 + @bond:os-py @atom:os @atom:py + @bond:os-s @atom:os @atom:s + @bond:o-ss @atom:o @atom:ss + @bond:os-s4 @atom:os @atom:s4 + @bond:os-s6 @atom:os @atom:s6 + @bond:os-sh @atom:os @atom:sh + @bond:os-ss @atom:os @atom:ss + @bond:os-sy @atom:os @atom:sy + @bond:o-sx @atom:o @atom:sx + @bond:o-sy @atom:o @atom:sy + @bond:p2-p2 @atom:p2 @atom:p2 + @bond:p2-p3 @atom:p2 @atom:p3 + @bond:p2-p4 @atom:p2 @atom:p4 + @bond:p2-p5 @atom:p2 @atom:p5 + @bond:p2-pe @atom:p2 @atom:pe + @bond:p2-pf @atom:p2 @atom:pf + @bond:p2-s @atom:p2 @atom:s + @bond:p2-s4 @atom:p2 @atom:s4 + @bond:p2-s6 @atom:p2 @atom:s6 + @bond:p2-sh @atom:p2 @atom:sh + @bond:p2-ss @atom:p2 @atom:ss + @bond:p3-p3 @atom:p3 @atom:p3 + @bond:p3-p4 @atom:p3 @atom:p4 + @bond:p3-p5 @atom:p3 @atom:p5 + @bond:p3-s @atom:p3 @atom:s + @bond:p3-s4 @atom:p3 @atom:s4 + @bond:p3-s6 @atom:p3 @atom:s6 + @bond:p3-sh @atom:p3 @atom:sh + @bond:p3-ss @atom:p3 @atom:ss + @bond:p4-p4 @atom:p4 @atom:p4 + @bond:p4-p5 @atom:p4 @atom:p5 + @bond:p4-s @atom:p4 @atom:s + @bond:p4-s4 @atom:p4 @atom:s4 + @bond:p4-s6 @atom:p4 @atom:s6 + @bond:p4-sh @atom:p4 @atom:sh + @bond:p4-ss @atom:p4 @atom:ss + @bond:p5-p5 @atom:p5 @atom:p5 + @bond:p5-s @atom:p5 @atom:s + @bond:p5-s4 @atom:p5 @atom:s4 + @bond:p5-s6 @atom:p5 @atom:s6 + @bond:p5-sh @atom:p5 @atom:sh + @bond:p5-ss @atom:p5 @atom:ss + @bond:pe-pe @atom:pe @atom:pe + @bond:pe-pf @atom:pe @atom:pf + @bond:pe-px @atom:pe @atom:px + @bond:pe-py @atom:pe @atom:py + @bond:pe-s @atom:pe @atom:s + @bond:pe-sx @atom:pe @atom:sx + @bond:pe-sy @atom:pe @atom:sy + @bond:pf-pf @atom:pf @atom:pf + @bond:pf-px @atom:pf @atom:px + @bond:pf-py @atom:pf @atom:py + @bond:pf-s @atom:pf @atom:s + @bond:pf-sx @atom:pf @atom:sx + @bond:pf-sy @atom:pf @atom:sy + @bond:px-py @atom:px @atom:py + @bond:px-sx @atom:px @atom:sx + @bond:px-sy @atom:px @atom:sy + @bond:py-py @atom:py @atom:py + @bond:py-sx @atom:py @atom:sx + @bond:py-sy @atom:py @atom:sy + @bond:s4-s4 @atom:s4 @atom:s4 + @bond:s4-s6 @atom:s4 @atom:s6 + @bond:s4-sh @atom:s4 @atom:sh + @bond:s4-ss @atom:s4 @atom:ss + @bond:s6-s6 @atom:s6 @atom:s6 + @bond:s6-sh @atom:s6 @atom:sh + @bond:s6-ss @atom:s6 @atom:ss + @bond:sh-sh @atom:sh @atom:sh + @bond:sh-ss @atom:sh @atom:ss + @bond:s-s @atom:s @atom:s + @bond:s-s2 @atom:s @atom:s2 + @bond:s-s4 @atom:s @atom:s4 + @bond:s-s6 @atom:s @atom:s6 + @bond:s-sh @atom:s @atom:sh + @bond:s-ss @atom:s @atom:ss + @bond:ss-ss @atom:ss @atom:ss + @bond:sx-sx @atom:sx @atom:sx + @bond:sx-sy @atom:sx @atom:sy + @bond:sy-sy @atom:sy @atom:sy + @bond:br-cd @atom:br @atom:cd + @bond:c1-cf @atom:c1 @atom:cf + @bond:cd-f @atom:cd @atom:f + @bond:cd-n4 @atom:cd @atom:n4 + @bond:cd-nf @atom:cd @atom:nf + @bond:cd-no @atom:cd @atom:no + @bond:cd-sh @atom:cd @atom:sh + @bond:cd-sx @atom:cd @atom:sx + @bond:cc-cy @atom:cc @atom:cy + @bond:cf-cl @atom:cf @atom:cl + @bond:cf-cx @atom:cf @atom:cx + @bond:cf-cy @atom:cf @atom:cy + @bond:cf-na @atom:cf @atom:na + @bond:cf-ss @atom:cf @atom:ss + @bond:cq-na @atom:cq @atom:na + @bond:cq-nb @atom:cq @atom:nb + @bond:cl-py @atom:cl @atom:py + @bond:f-py @atom:f @atom:py + @bond:py-s @atom:py @atom:s + @bond:cy-nh @atom:cy @atom:nh + @bond:cy-hx @atom:cy @atom:hx + @bond:br-ce @atom:br @atom:ce + @bond:cc-i @atom:cc @atom:i + @bond:cy-n4 @atom:cy @atom:n4 + @bond:cy-p3 @atom:cy @atom:p3 + @bond:cy-na @atom:cy @atom:na + @bond:cx-n4 @atom:cx @atom:n4 + @bond:ne-s4 @atom:ne @atom:s4 + @bond:cv-ss @atom:cv @atom:ss + @bond:cy-no @atom:cy @atom:no + @bond:ce-cv @atom:ce @atom:cv + @bond:cd-i @atom:cd @atom:i + @bond:cy-s4 @atom:cy @atom:s4 + @bond:n2-sy @atom:n2 @atom:sy + @bond:cc-s6 @atom:cc @atom:s6 + @bond:i-s2 @atom:i @atom:s2 + @bond:br-cy @atom:br @atom:cy + @bond:br-cf @atom:br @atom:cf + @bond:nf-s4 @atom:nf @atom:s4 + @bond:cf-cv @atom:cf @atom:cv + @bond:cd-s6 @atom:cd @atom:s6 + @bond:ss-sy @atom:ss @atom:sy + @bond:h5-ce @atom:h5 @atom:ce + @bond:h5-cf @atom:h5 @atom:cf + @bond:ce-s4 @atom:ce @atom:s4 + @bond:cf-s4 @atom:cf @atom:s4 + @bond:cy-py @atom:cy @atom:py + @bond:cd-o @atom:cd @atom:o + @bond:ne-s6 @atom:ne @atom:s6 + @bond:nf-s6 @atom:nf @atom:s6 + @bond:ce-no @atom:ce @atom:no + @bond:cf-no @atom:cf @atom:no + } # (end of Bonds By Type) + + write_once("In Settings") { + angle_coeff @angle:hw-ow-hw harmonic 43.276 104.520 # AMBER 1 TIP3P_water + angle_coeff @angle:hw-hw-ow harmonic 0.000 127.740 # AMBER 1 (found_in_crystallographic_water_with_3_bonds) + angle_coeff @angle:br-c1-br harmonic 58.432 180.000 # Guess 0 + angle_coeff @angle:br-c1-c1 harmonic 56.125 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-c1 harmonic 65.529 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-c2 harmonic 62.451 180.000 # SOURCE3 2 + angle_coeff @angle:c1-c1-c3 harmonic 57.975 178.510 # SOURCE4_SOURCE5 618 0.7369 + angle_coeff @angle:c1-c1-ca harmonic 58.535 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-cl harmonic 63.947 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-f harmonic 80.686 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-ha harmonic 44.782 179.110 # SOURCE3_SOURCE5 219 0.5885 + angle_coeff @angle:c1-c1-hc harmonic 44.772 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-i harmonic 52.986 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-n1 harmonic 83.562 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-n2 harmonic 82.100 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-n3 harmonic 76.721 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-n4 harmonic 74.244 179.560 # SOURCE3 3 0.3096 + angle_coeff @angle:c1-c1-n harmonic 77.977 177.180 # SOURCE3 1 + angle_coeff @angle:c1-c1-na harmonic 76.884 176.750 # SOURCE3 8 2.9328 + angle_coeff @angle:c1-c1-nh harmonic 77.069 179.270 # SOURCE3 3 0.2357 + angle_coeff @angle:c1-c1-no harmonic 74.597 180.000 # SOURCE3 3 + angle_coeff @angle:c1-c1-o harmonic 82.936 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-oh harmonic 78.242 176.650 # SOURCE3 1 + angle_coeff @angle:c1-c1-os harmonic 78.471 176.930 # SOURCE3_SOURCE5 5 1.1927 + angle_coeff @angle:c1-c1-p2 harmonic 68.155 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-p3 harmonic 69.444 169.630 # SOURCE3 2 + angle_coeff @angle:c1-c1-p4 harmonic 67.414 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-p5 harmonic 69.535 176.170 # SOURCE3 2 + angle_coeff @angle:c1-c1-s4 harmonic 55.785 167.470 # SOURCE3 2 + angle_coeff @angle:c1-c1-s6 harmonic 55.388 174.380 # SOURCE3 2 + angle_coeff @angle:c1-c1-s harmonic 58.129 179.970 # SOURCE3 1 + angle_coeff @angle:c1-c1-sh harmonic 55.773 180.000 # SOURCE3 1 + angle_coeff @angle:c1-c1-ss harmonic 56.169 175.600 # SOURCE3_SOURCE5 19 1.3679 + angle_coeff @angle:c2-c1-c2 harmonic 60.185 179.370 # SOURCE3_SOURCE5 14 0.3391 + angle_coeff @angle:c2-c1-ce harmonic 60.047 179.050 # SOURCE4_SOURCE5 15 0.4210 + angle_coeff @angle:c2-c1-n1 harmonic 79.308 180.000 # HF/6-31G* 1 + angle_coeff @angle:c2-c1-o harmonic 78.963 179.500 # SOURCE2 1 + angle_coeff @angle:c2-c1-s2 harmonic 58.516 172.980 # SOURCE3 1 + angle_coeff @angle:c3-c1-c3 harmonic 53.523 180.000 # Guess 0 + angle_coeff @angle:c3-c1-cg harmonic 57.770 178.430 # SOURCE4_SOURCE5 134 0.5502 + angle_coeff @angle:c3-c1-n1 harmonic 73.216 178.580 # SOURCE4_SOURCE5 245 0.5409 + angle_coeff @angle:ca-c1-ca harmonic 54.530 180.000 # Guess 0 + angle_coeff @angle:c-c1-c1 harmonic 57.944 180.000 # SOURCE3 1 + angle_coeff @angle:cg-c1-ha harmonic 44.392 178.830 # SOURCE3_SOURCE5 60 1.1251 + angle_coeff @angle:ch-c1-ha harmonic 44.307 178.830 # SOURCE3_SOURCE5 38 0.3321 + angle_coeff @angle:cl-c1-cl harmonic 70.163 180.000 # Guess 0 + angle_coeff @angle:f-c1-f harmonic 99.768 180.000 # Guess 0 + angle_coeff @angle:i-c1-i harmonic 58.397 180.000 # Guess 0 + angle_coeff @angle:n1-c1-n1 harmonic 141.802 102.010 # SOURCE3 1 + angle_coeff @angle:n1-c1-n3 harmonic 98.388 176.010 # SOURCE2_SOURCE5 5 0.1498 + angle_coeff @angle:n1-c1-nh harmonic 98.195 177.650 # SOURCE4_SOURCE5 18 0.7845 + angle_coeff @angle:n1-c1-os harmonic 99.150 178.590 # SOURCE3 1 + angle_coeff @angle:n1-c1-p3 harmonic 86.562 171.200 # SOURCE2 1 + angle_coeff @angle:n1-c1-ss harmonic 70.134 177.470 # SOURCE3_SOURCE5 15 0.7211 + angle_coeff @angle:n2-c1-n2 harmonic 102.862 180.000 # Guess 0 + angle_coeff @angle:n2-c1-o harmonic 106.076 172.730 # SOURCE3_SOURCE5 10 0.3647 + angle_coeff @angle:n2-c1-s harmonic 73.638 175.910 # SOURCE4_SOURCE5 29 0.2046 + angle_coeff @angle:n3-c1-n3 harmonic 91.381 180.000 # Guess 0 + angle_coeff @angle:n4-c1-n4 harmonic 86.899 180.000 # Guess 0 + angle_coeff @angle:na-c1-na harmonic 90.408 180.000 # Guess 0 + angle_coeff @angle:ne-c1-o harmonic 105.956 172.330 # SOURCE3 1 + angle_coeff @angle:ne-c1-s harmonic 73.610 175.820 # SOURCE4_SOURCE5 23 0.2168 + angle_coeff @angle:nf-c1-o harmonic 105.956 172.330 # SOURCE3 1 + angle_coeff @angle:nh-c1-nh harmonic 91.735 180.000 # Guess 0 + angle_coeff @angle:n-c1-n harmonic 92.583 180.000 # Guess 0 + angle_coeff @angle:no-c1-no harmonic 87.641 180.000 # Guess 0 + angle_coeff @angle:oh-c1-oh harmonic 92.863 180.000 # Guess 0 + angle_coeff @angle:o-c1-o harmonic 105.029 180.000 # Guess 0 + angle_coeff @angle:os-c1-os harmonic 93.419 180.000 # Guess 0 + angle_coeff @angle:p2-c1-p2 harmonic 85.393 180.000 # Guess 0 + angle_coeff @angle:p3-c1-p3 harmonic 84.439 180.000 # Guess 0 + angle_coeff @angle:p4-c1-p4 harmonic 84.439 180.000 # Guess 0 + angle_coeff @angle:p5-c1-p5 harmonic 86.221 180.000 # Guess 0 + angle_coeff @angle:s2-c1-s2 harmonic 57.538 180.000 # Guess 0 + angle_coeff @angle:s4-c1-s4 harmonic 52.562 180.000 # Guess 0 + angle_coeff @angle:s6-c1-s6 harmonic 53.295 180.000 # Guess 0 + angle_coeff @angle:sh-c1-sh harmonic 54.627 180.000 # Guess 0 + angle_coeff @angle:s-c1-s harmonic 57.244 180.000 # Guess 0 + angle_coeff @angle:ss-c1-ss harmonic 54.310 180.000 # Guess 0 + angle_coeff @angle:br-c2-br harmonic 68.999 115.060 # SOURCE3 1 + angle_coeff @angle:br-c2-c2 harmonic 64.458 121.030 # SOURCE4_SOURCE5 18 0.8426 + angle_coeff @angle:br-c2-c3 harmonic 64.834 115.320 # SOURCE4_SOURCE5 18 0.6855 + angle_coeff @angle:br-c2-ce harmonic 64.279 121.530 # SOURCE4_SOURCE5 18 0.7036 + angle_coeff @angle:br-c2-h4 harmonic 42.846 113.730 # SOURCE4_SOURCE5 17 0.5888 + angle_coeff @angle:br-c2-ha harmonic 42.937 113.280 # SOURCE3 1 + angle_coeff @angle:c1-c2-c1 harmonic 74.593 116.770 # SOURCE3 1 + angle_coeff @angle:c1-c2-c2 harmonic 72.319 121.620 # SOURCE3 1 + angle_coeff @angle:c1-c2-c3 harmonic 66.250 124.900 # SOURCE4_SOURCE5 44 0.7045 + angle_coeff @angle:c1-c2-f harmonic 90.501 124.900 # SOURCE2 1 + angle_coeff @angle:c1-c2-ha harmonic 51.141 120.420 # SOURCE3_SOURCE5 30 0.4602 + angle_coeff @angle:c2-c2-c2 harmonic 71.539 121.810 # SOURCE3 10 0.3843 + angle_coeff @angle:c2-c2-c3 harmonic 66.132 123.630 # SOURCE3_SOURCE5 4623 2.2803 + angle_coeff @angle:c2-c2-ca harmonic 71.595 117.000 # SOURCE3 1 + angle_coeff @angle:c2-c2-cc harmonic 72.240 117.210 # SOURCE3 2 0.3418 + angle_coeff @angle:c2-c2-cd harmonic 72.240 117.210 # SOURCE3 2 + angle_coeff @angle:c2-c2-cl harmonic 72.331 123.110 # SOURCE4_SOURCE5 103 1.0574 + angle_coeff @angle:c2-c2-cx harmonic 66.489 124.950 # SOURCE4_SOURCE5 51 1.8521 + angle_coeff @angle:c2-c2-cy harmonic 67.939 117.180 # SOURCE2_SOURCE5 11 1.7549 + angle_coeff @angle:c2-c2-f harmonic 90.338 122.870 # SOURCE4_SOURCE5 37 0.6494 + angle_coeff @angle:c2-c2-h4 harmonic 49.914 122.670 # SOURCE4_SOURCE5 266 1.3387 + angle_coeff @angle:c2-c2-ha harmonic 50.363 120.430 # SOURCE3_SOURCE5 3764 1.3300 + angle_coeff @angle:c2-c2-hc harmonic 50.527 119.700 # SOURCE3 1 + angle_coeff @angle:c2-c2-hx harmonic 49.204 126.450 # SOURCE3 3 0.0219 + angle_coeff @angle:c2-c2-i harmonic 59.321 121.030 # SOURCE3 2 + angle_coeff @angle:c2-c2-n1 harmonic 90.093 122.980 # HF/6-31G* 1 + angle_coeff @angle:c2-c2-n2 harmonic 89.778 126.010 # SOURCE3 1 + angle_coeff @angle:c2-c2-n3 harmonic 88.404 124.550 # SOURCE3 1 + angle_coeff @angle:c2-c2-n4 harmonic 83.421 121.520 # SOURCE3 5 1.2656 + angle_coeff @angle:c2-c2-n harmonic 86.693 123.670 # SOURCE4_SOURCE5 48 1.8326 + angle_coeff @angle:c2-c2-na harmonic 87.232 121.940 # SOURCE3_SOURCE5 35 5.4059 + angle_coeff @angle:c2-c2-nh harmonic 86.653 124.990 # SOURCE3 7 0.9929 + angle_coeff @angle:c2-c2-no harmonic 85.060 123.460 # SOURCE4_SOURCE5 26 1.6311 + angle_coeff @angle:c2-c2-o harmonic 89.793 130.890 # SOURCE3 2 0.0201 + angle_coeff @angle:c2-c2-oh harmonic 89.312 122.170 # SOURCE4_SOURCE5 18 1.1206 + angle_coeff @angle:c2-c2-os harmonic 88.706 121.870 # SOURCE4_SOURCE5 114 1.6810 + angle_coeff @angle:c2-c2-p2 harmonic 88.516 115.100 # SOURCE3 1 + angle_coeff @angle:c2-c2-p3 harmonic 78.573 124.830 # SOURCE3 5 2.1222 + angle_coeff @angle:c2-c2-p4 harmonic 80.685 119.760 # SOURCE3 1 + angle_coeff @angle:c2-c2-p5 harmonic 77.141 125.970 # SOURCE3 1 + angle_coeff @angle:c2-c2-s4 harmonic 64.747 119.840 # SOURCE3 1 + angle_coeff @angle:c2-c2-s6 harmonic 64.702 120.010 # SOURCE3 1 + angle_coeff @angle:c2-c2-s harmonic 63.092 129.370 # SOURCE3 2 + angle_coeff @angle:c2-c2-sh harmonic 62.559 125.700 # SOURCE3 3 1.3390 + angle_coeff @angle:c2-c2-ss harmonic 64.815 122.350 # SOURCE4_SOURCE5 54 2.2017 + angle_coeff @angle:c3-c2-c3 harmonic 64.898 115.650 # SOURCE3_SOURCE5 1743 1.5647 + angle_coeff @angle:c3-c2-cc harmonic 65.283 125.190 # CORR_SOURCE5 50 1.5929 + angle_coeff @angle:c3-c2-cd harmonic 65.283 125.190 # CORR_SOURCE5 50 1.5929 + angle_coeff @angle:c3-c2-ce harmonic 66.056 123.150 # CORR_SOURCE5 2644 2.0746 + angle_coeff @angle:c3-c2-cf harmonic 66.056 123.150 # CORR_SOURCE5 2644 2.0746 + angle_coeff @angle:c3-c2-h4 harmonic 45.760 119.020 # SOURCE4_SOURCE5 63 1.6077 + angle_coeff @angle:c3-c2-ha harmonic 46.411 115.680 # SOURCE3_SOURCE5 3991 1.1961 + angle_coeff @angle:c3-c2-hc harmonic 45.572 120.000 # SOURCE3 1 + angle_coeff @angle:c3-c2-n2 harmonic 83.960 123.430 # SOURCE4_SOURCE5 388 2.3609 + angle_coeff @angle:c3-c2-n harmonic 84.414 114.800 # SOURCE4 12 1.8112 + angle_coeff @angle:c3-c2-na harmonic 83.495 117.200 # SOURCE3_SOURCE5 5 0.8937 + angle_coeff @angle:c3-c2-ne harmonic 84.706 120.710 # SOURCE3_SOURCE5 11 0.9157 + angle_coeff @angle:c3-c2-nf harmonic 84.706 120.710 # SOURCE3_SOURCE5 7 1.3134 + angle_coeff @angle:c3-c2-nh harmonic 84.195 116.210 # SOURCE3_SOURCE5 339 2.4814 + angle_coeff @angle:c3-c2-o harmonic 85.206 122.820 # SOURCE4_SOURCE5 12 1.1220 + angle_coeff @angle:c3-c2-oh harmonic 85.711 115.160 # SOURCE4_SOURCE5 90 2.0675 + angle_coeff @angle:c3-c2-os harmonic 86.117 112.800 # SOURCE4_SOURCE5 148 2.4217 + angle_coeff @angle:c3-c2-p2 harmonic 82.609 122.740 # SOURCE3 2 + angle_coeff @angle:c3-c2-s harmonic 64.740 115.440 # SOURCE3 2 0.0115 + angle_coeff @angle:c3-c2-ss harmonic 63.539 119.660 # SOURCE4_SOURCE5 137 2.1299 + angle_coeff @angle:ca-c2-ca harmonic 70.080 117.880 # SOURCE3 1 + angle_coeff @angle:ca-c2-hc harmonic 48.375 123.300 # SOURCE3 1 + angle_coeff @angle:c-c2-c2 harmonic 69.891 120.700 # SOURCE3 1 + angle_coeff @angle:c-c2-c3 harmonic 65.889 119.700 # SOURCE3 1 + angle_coeff @angle:c-c2-c harmonic 68.722 118.880 # SOURCE3 1 + angle_coeff @angle:cc-c2-h4 harmonic 49.786 119.850 # SOURCE4_SOURCE5 23 0.5829 + angle_coeff @angle:cc-c2-ha harmonic 50.004 118.750 # SOURCE3_SOURCE5 72 1.1667 + angle_coeff @angle:cc-c2-nh harmonic 86.562 123.120 # SOURCE4_SOURCE5 27 1.0384 + angle_coeff @angle:cc-c2-o harmonic 91.352 123.590 # SOURCE4_SOURCE5 12 0.0560 + angle_coeff @angle:cd-c2-ha harmonic 50.004 118.750 # SOURCE3_SOURCE5 72 1.1667 + angle_coeff @angle:ce-c2-cl harmonic 72.107 123.470 # SOURCE4_SOURCE5 41 0.8440 + angle_coeff @angle:ce-c2-h4 harmonic 49.654 122.310 # SOURCE4_SOURCE5 220 1.5462 + angle_coeff @angle:ce-c2-ha harmonic 50.024 120.450 # SOURCE3_SOURCE5 2139 1.1520 + angle_coeff @angle:ce-c2-na harmonic 86.108 124.170 # SOURCE4_SOURCE5 12 1.9766 + angle_coeff @angle:ce-c2-nh harmonic 87.822 120.710 # SOURCE4_SOURCE5 243 2.3407 + angle_coeff @angle:ce-c2-no harmonic 86.097 119.650 # SOURCE4_SOURCE5 10 0.9817 + angle_coeff @angle:ce-c2-o harmonic 91.992 123.370 # SOURCE4_SOURCE5 14 0.7592 + angle_coeff @angle:ce-c2-oh harmonic 88.571 123.130 # SOURCE4_SOURCE5 104 1.7734 + angle_coeff @angle:ce-c2-os harmonic 87.995 122.800 # SOURCE4_SOURCE5 149 2.3406 + angle_coeff @angle:cf-c2-ha harmonic 50.024 120.450 # SOURCE3_SOURCE5 2017 1.1895 + angle_coeff @angle:c-c2-ha harmonic 48.160 121.330 # SOURCE3 4 0.2462 + angle_coeff @angle:c-c2-hc harmonic 48.494 119.700 # SOURCE3 1 + angle_coeff @angle:cl-c2-cl harmonic 82.957 114.340 # SOURCE4_SOURCE5 29 0.6417 + angle_coeff @angle:cl-c2-h4 harmonic 49.503 113.540 # SOURCE4_SOURCE5 33 0.7337 + angle_coeff @angle:cl-c2-ha harmonic 49.579 113.200 # SOURCE3 1 + angle_coeff @angle:cx-c2-ha harmonic 47.006 116.150 # SOURCE4_SOURCE5 64 0.8729 + angle_coeff @angle:f-c2-f harmonic 120.199 111.640 # SOURCE2_SOURCE5 12 0.8567 + angle_coeff @angle:f-c2-ha harmonic 66.780 110.000 # SOURCE2 1 + angle_coeff @angle:h4-c2-n2 harmonic 64.810 120.990 # SOURCE4_SOURCE5 77 1.9305 + angle_coeff @angle:h4-c2-n harmonic 62.621 113.440 # SOURCE4_SOURCE5 78 1.0580 + angle_coeff @angle:h4-c2-na harmonic 62.675 112.970 # SOURCE4_SOURCE5 27 0.6876 + angle_coeff @angle:h4-c2-ne harmonic 64.858 119.510 # SOURCE4_SOURCE5 52 1.6395 + angle_coeff @angle:h4-c2-nh harmonic 62.613 115.080 # SOURCE4_SOURCE5 109 1.1974 + angle_coeff @angle:h4-c2-no harmonic 60.883 113.380 # SOURCE4_SOURCE5 20 0.1373 + angle_coeff @angle:h4-c2-os harmonic 63.989 113.730 # SOURCE3_SOURCE5 89 1.3113 + angle_coeff @angle:h4-c2-ss harmonic 43.595 116.670 # SOURCE3_SOURCE5 49 1.4612 + angle_coeff @angle:h5-c2-n2 harmonic 64.543 121.700 # SOURCE4_SOURCE5 71 2.1538 + angle_coeff @angle:h5-c2-na harmonic 59.208 126.390 # SOURCE3 4 0.3299 + angle_coeff @angle:h5-c2-ne harmonic 64.691 119.850 # SOURCE4_SOURCE5 44 1.3576 + angle_coeff @angle:h5-c2-nh harmonic 62.882 113.910 # SOURCE4_SOURCE5 119 0.8516 + angle_coeff @angle:ha-c2-ha harmonic 37.684 116.900 # SOURCE3_SOURCE5 1456 0.6313 + angle_coeff @angle:ha-c2-n1 harmonic 63.987 120.760 # SOURCE3 8 0.6632 + angle_coeff @angle:ha-c2-n2 harmonic 64.911 120.540 # SOURCE3 92 1.4571 + angle_coeff @angle:ha-c2-n3 harmonic 64.744 113.540 # SOURCE3 1 + angle_coeff @angle:ha-c2-n harmonic 62.620 113.400 # SOURCE3 4 1.2182 + angle_coeff @angle:ha-c2-na harmonic 62.816 112.420 # SOURCE3 8 0.6507 + angle_coeff @angle:ha-c2-ne harmonic 64.391 121.180 # SOURCE3 68 0.6824 + angle_coeff @angle:ha-c2-nf harmonic 64.391 121.180 # SOURCE3 68 + angle_coeff @angle:ha-c2-nh harmonic 62.169 116.680 # SOURCE3 13 2.5734 + angle_coeff @angle:ha-c2-no harmonic 61.209 112.140 # SOURCE3 2 0.0264 + angle_coeff @angle:ha-c2-o harmonic 67.875 117.230 # SOURCE3 2 0.0201 + angle_coeff @angle:ha-c2-oh harmonic 64.058 116.180 # SOURCE3 2 + angle_coeff @angle:ha-c2-os harmonic 64.269 112.690 # SOURCE3 13 2.5851 + angle_coeff @angle:ha-c2-p2 harmonic 57.111 121.480 # SOURCE3 122 0.4329 + angle_coeff @angle:ha-c2-p3 harmonic 53.276 114.310 # SOURCE3 3 + angle_coeff @angle:ha-c2-p4 harmonic 52.849 117.860 # SOURCE3 1 + angle_coeff @angle:ha-c2-p5 harmonic 51.984 116.000 # SOURCE3_SOURCE5 6 0.1220 + angle_coeff @angle:ha-c2-pe harmonic 56.443 121.400 # SOURCE3_SOURCE5 119 0.8904 + angle_coeff @angle:ha-c2-pf harmonic 56.443 121.400 # SOURCE3_SOURCE5 15 1.6416 + angle_coeff @angle:ha-c2-s2 harmonic 46.632 118.740 # SOURCE3 2 + angle_coeff @angle:ha-c2-s4 harmonic 43.223 115.300 # SOURCE3 2 + angle_coeff @angle:ha-c2-s harmonic 43.832 115.700 # SOURCE3 2 + angle_coeff @angle:ha-c2-s6 harmonic 42.982 116.600 # SOURCE3 2 + angle_coeff @angle:ha-c2-sh harmonic 43.327 111.740 # SOURCE3 1 + angle_coeff @angle:ha-c2-ss harmonic 43.588 116.720 # SOURCE3 7 2.7543 + angle_coeff @angle:hc-c2-hc harmonic 37.394 118.920 # SOURCE3 1 + angle_coeff @angle:hc-c2-n2 harmonic 64.965 120.400 # SOURCE3 1 + angle_coeff @angle:hc-c2-n harmonic 62.454 114.040 # SOURCE3 1 + angle_coeff @angle:hc-c2-na harmonic 61.038 119.100 # SOURCE3 1 + angle_coeff @angle:hc-c2-nh harmonic 63.084 113.360 # SOURCE3 1 + angle_coeff @angle:hc-c2-no harmonic 61.222 112.120 # SOURCE3 1 + angle_coeff @angle:hc-c2-oh harmonic 64.060 116.220 # SOURCE3 1 + angle_coeff @angle:hc-c2-os harmonic 63.327 116.110 # SOURCE3 1 + angle_coeff @angle:hc-c2-p3 harmonic 52.613 117.190 # SOURCE3 1 + angle_coeff @angle:hc-c2-p5 harmonic 51.195 119.580 # SOURCE3 1 + angle_coeff @angle:hc-c2-s4 harmonic 43.068 116.120 # SOURCE3 1 + angle_coeff @angle:hc-c2-s6 harmonic 43.193 115.450 # SOURCE3 1 + angle_coeff @angle:hc-c2-sh harmonic 42.589 115.630 # SOURCE3 1 + angle_coeff @angle:hc-c2-ss harmonic 43.793 115.620 # SOURCE3 1 + angle_coeff @angle:hx-c2-n4 harmonic 58.717 113.030 # SOURCE3 3 0.3873 + angle_coeff @angle:i-c2-i harmonic 66.122 117.940 # SOURCE3 1 + angle_coeff @angle:n1-c2-n1 harmonic 113.528 124.150 # HF/6-31G* 1 + angle_coeff @angle:n2-c2-n2 harmonic 120.816 113.820 # SOURCE3 1 + angle_coeff @angle:n2-c2-n4 harmonic 109.745 112.970 # SOURCE4_SOURCE5 13 0.4034 + angle_coeff @angle:n2-c2-na harmonic 110.312 123.620 # SOURCE3 1 + angle_coeff @angle:n2-c2-nh harmonic 110.708 124.270 # SOURCE3 12 2.4114 + angle_coeff @angle:n2-c2-oh harmonic 114.021 122.080 # SOURCE3 1 + angle_coeff @angle:n2-c2-os harmonic 114.100 119.780 # SOURCE4_SOURCE5 55 1.3881 + angle_coeff @angle:n2-c2-ss harmonic 79.299 129.770 # SOURCE3 1 + angle_coeff @angle:n3-c2-n3 harmonic 113.269 118.470 # SOURCE3 1 + angle_coeff @angle:n4-c2-n4 harmonic 102.331 113.930 # SOURCE3 1 + angle_coeff @angle:n4-c2-ss harmonic 80.666 116.270 # SOURCE4_SOURCE5 14 2.4226 + angle_coeff @angle:na-c2-na harmonic 112.735 109.330 # SOURCE3 3 3.0187 + angle_coeff @angle:ne-c2-nh harmonic 110.728 123.460 # CORR_SOURCE5 241 2.3941 + angle_coeff @angle:ne-c2-os harmonic 114.213 118.760 # SOURCE4 5 0.3382 + angle_coeff @angle:ne-c2-ss harmonic 82.205 120.510 # SOURCE4_SOURCE5 32 2.1160 + angle_coeff @angle:nf-c2-nh harmonic 110.728 123.460 # CORR_SOURCE5 241 2.3941 + angle_coeff @angle:nh-c2-nh harmonic 112.122 112.820 # SOURCE4_SOURCE5 689 1.9577 + angle_coeff @angle:nh-c2-oh harmonic 111.944 117.110 # SOURCE4_SOURCE5 15 0.8639 + angle_coeff @angle:nh-c2-os harmonic 112.490 114.300 # SOURCE4_SOURCE5 50 1.3395 + angle_coeff @angle:nh-c2-ss harmonic 84.343 111.550 # SOURCE4 37 1.1778 + angle_coeff @angle:n-c2-n2 harmonic 110.772 122.820 # SOURCE3_SOURCE5 46 2.2661 + angle_coeff @angle:n-c2-n harmonic 110.943 113.230 # SOURCE3 1 + angle_coeff @angle:n-c2-na harmonic 114.893 105.420 # SOURCE3 1 + angle_coeff @angle:n-c2-ne harmonic 109.323 125.340 # SOURCE4_SOURCE5 25 1.6082 + angle_coeff @angle:n-c2-nh harmonic 113.384 109.350 # SOURCE4_SOURCE5 61 1.6924 + angle_coeff @angle:no-c2-no harmonic 106.896 113.900 # SOURCE3 1 + angle_coeff @angle:n-c2-ss harmonic 84.310 111.190 # SOURCE4_SOURCE5 24 0.6195 + angle_coeff @angle:oh-c2-oh harmonic 115.431 114.330 # SOURCE3 1 + angle_coeff @angle:o-c2-o harmonic 122.282 121.690 # SOURCE3 1 + angle_coeff @angle:o-c2-oh harmonic 116.614 121.230 # SOURCE4_SOURCE5 12 0.0958 + angle_coeff @angle:o-c2-s harmonic 80.412 127.680 # SOURCE3 2 0.0547 + angle_coeff @angle:os-c2-os harmonic 113.284 115.050 # SOURCE3_SOURCE5 6 1.2203 + angle_coeff @angle:p2-c2-p2 harmonic 106.670 129.800 # SOURCE3 1 + angle_coeff @angle:p3-c2-p3 harmonic 102.865 115.540 # SOURCE3 1 + angle_coeff @angle:p5-c2-p5 harmonic 98.628 121.850 # SOURCE3 1 + angle_coeff @angle:s4-c2-s4 harmonic 63.778 120.320 # SOURCE3 1 + angle_coeff @angle:s4-c2-s6 harmonic 63.877 119.950 # SOURCE3 1 + angle_coeff @angle:s6-c2-s6 harmonic 63.871 119.970 # SOURCE3 1 + angle_coeff @angle:sh-c2-sh harmonic 65.736 110.480 # SOURCE3 1 + angle_coeff @angle:sh-c2-ss harmonic 64.466 117.820 # SOURCE3 1 + angle_coeff @angle:s-c2-s harmonic 64.374 121.670 # SOURCE3 1 + angle_coeff @angle:ss-c2-ss harmonic 65.740 116.400 # SOURCE3_SOURCE5 22 2.3993 + angle_coeff @angle:br-c3-br harmonic 67.612 109.740 # SOURCE4_SOURCE5 24 0.9971 + angle_coeff @angle:br-c3-c1 harmonic 63.834 111.800 # SOURCE2 3 0.2160 + angle_coeff @angle:br-c3-c3 harmonic 63.860 110.010 # SOURCE3_SOURCE5 216 1.1568 + angle_coeff @angle:br-c3-c harmonic 64.284 108.920 # SOURCE4_SOURCE5 35 2.3703 + angle_coeff @angle:br-c3-h1 harmonic 42.433 105.070 # SOURCE3_SOURCE5 175 0.8275 + angle_coeff @angle:br-c3-h2 harmonic 42.082 106.800 # SOURCE4_SOURCE5 25 0.8044 + angle_coeff @angle:br-c3-hc harmonic 42.147 106.500 # SOURCE3 1 + angle_coeff @angle:c1-c3-c1 harmonic 68.433 110.110 # SOURCE2_SOURCE5 11 0.3454 + angle_coeff @angle:c1-c3-c2 harmonic 67.184 110.920 # SOURCE4_SOURCE5 35 0.5903 + angle_coeff @angle:c1-c3-c3 harmonic 66.276 111.710 # SOURCE4_SOURCE5 624 1.1320 + angle_coeff @angle:c1-c3-ca harmonic 67.047 110.890 # SOURCE4_SOURCE5 78 1.1306 + angle_coeff @angle:c1-c3-cc harmonic 66.403 114.190 # CORR_SOURCE5 15 0.1283 + angle_coeff @angle:c1-c3-cd harmonic 66.403 114.190 # CORR_SOURCE5 15 0.1283 + angle_coeff @angle:c1-c3-cl harmonic 72.363 110.630 # SOURCE2 3 1.2257 + angle_coeff @angle:c1-c3-h1 harmonic 48.917 109.240 # SOURCE4_SOURCE5 436 0.5758 + angle_coeff @angle:c1-c3-hc harmonic 48.879 109.410 # SOURCE3_SOURCE5 495 0.5104 + angle_coeff @angle:c1-c3-hx harmonic 48.339 112.040 # SOURCE4_SOURCE5 52 0.3815 + angle_coeff @angle:c1-c3-n3 harmonic 84.763 112.730 # SOURCE4_SOURCE5 99 0.7675 + angle_coeff @angle:c1-c3-n4 harmonic 83.658 112.060 # SOURCE4_SOURCE5 25 0.5395 + angle_coeff @angle:c1-c3-n harmonic 84.975 112.380 # SOURCE4_SOURCE5 55 0.9540 + angle_coeff @angle:c1-c3-nh harmonic 84.843 112.570 # SOURCE4_SOURCE5 21 0.9525 + angle_coeff @angle:c1-c3-oh harmonic 87.220 109.440 # SOURCE4_SOURCE5 127 0.9878 + angle_coeff @angle:c1-c3-os harmonic 87.159 109.000 # SOURCE4_SOURCE5 87 0.9531 + angle_coeff @angle:c2-c3-c2 harmonic 65.947 112.000 # SOURCE4_SOURCE5 453 0.8153 + angle_coeff @angle:c2-c3-c3 harmonic 65.459 111.560 # SOURCE4_SOURCE5 9345 1.7373 + angle_coeff @angle:c2-c3-ca harmonic 65.670 112.490 # SOURCE4_SOURCE5 475 1.6791 + angle_coeff @angle:c2-c3-cc harmonic 66.148 111.910 # CORR_SOURCE5 65 1.7402 + angle_coeff @angle:c2-c3-cd harmonic 66.148 111.910 # CORR_SOURCE5 65 1.7402 + angle_coeff @angle:c2-c3-ce harmonic 65.863 111.810 # CORR_SOURCE5 85 1.8411 + angle_coeff @angle:c2-c3-cf harmonic 65.867 111.810 # CORR_SOURCE5 85 1.8411 + angle_coeff @angle:c2-c3-cl harmonic 71.864 110.510 # SOURCE4_SOURCE5 60 1.4762 + angle_coeff @angle:c2-c3-cx harmonic 65.673 112.270 # SOURCE4_SOURCE5 76 1.2985 + angle_coeff @angle:c2-c3-cy harmonic 68.713 101.630 # SOURCE4_SOURCE5 164 1.0542 + angle_coeff @angle:c2-c3-f harmonic 88.392 110.760 # SOURCE4_SOURCE5 69 0.5776 + angle_coeff @angle:c2-c3-h1 harmonic 47.561 109.960 # SOURCE3_SOURCE5 2169 0.9645 + angle_coeff @angle:c2-c3-h2 harmonic 47.195 111.690 # SOURCE4_SOURCE5 49 0.9061 + angle_coeff @angle:c2-c3-hc harmonic 47.475 110.360 # SOURCE3_SOURCE5 11033 0.8531 + angle_coeff @angle:c2-c3-hx harmonic 47.293 111.340 # SOURCE4_SOURCE5 56 0.8089 + angle_coeff @angle:c2-c3-n2 harmonic 85.005 108.720 # SOURCE4_SOURCE5 36 1.3485 + angle_coeff @angle:c2-c3-n3 harmonic 84.006 111.420 # SOURCE4_SOURCE5 447 1.5436 + angle_coeff @angle:c2-c3-n harmonic 84.129 111.290 # SOURCE4_SOURCE5 180 1.8899 + angle_coeff @angle:c2-c3-na harmonic 83.365 113.270 # SOURCE4_SOURCE5 78 1.2929 + angle_coeff @angle:c2-c3-nh harmonic 84.408 110.410 # SOURCE4_SOURCE5 134 1.7670 + angle_coeff @angle:c2-c3-oh harmonic 85.495 110.350 # SOURCE4_SOURCE5 793 1.4429 + angle_coeff @angle:c2-c3-os harmonic 85.982 108.560 # SOURCE4_SOURCE5 763 1.7474 + angle_coeff @angle:c2-c3-s4 harmonic 63.867 109.890 # SOURCE4_SOURCE5 19 0.8365 + angle_coeff @angle:c2-c3-ss harmonic 65.117 104.970 # SOURCE3 2 2.2248 + angle_coeff @angle:c3-c3-c3 harmonic 64.888 111.510 # SOURCE3_SOURCE5 61999 1.8007 + angle_coeff @angle:c3-c3-ca harmonic 65.183 112.070 # SOURCE4_SOURCE5 11982 1.5875 + angle_coeff @angle:c3-c3-cc harmonic 65.515 111.930 # CORR_SOURCE5 2280 1.5614 + angle_coeff @angle:c3-c3-cd harmonic 65.515 111.930 # CORR_SOURCE5 2280 1.5614 + angle_coeff @angle:c3-c3-ce harmonic 65.514 110.920 # CORR_SOURCE5 1159 1.8552 + angle_coeff @angle:c3-c3-cf harmonic 65.518 110.920 # CORR_SOURCE5 1159 1.8552 + angle_coeff @angle:c3-c3-cl harmonic 71.515 110.410 # SOURCE3_SOURCE5 824 0.9824 + angle_coeff @angle:c3-c3-cx harmonic 65.198 111.820 # SOURCE4 179 2.4814 + angle_coeff @angle:c3-c3-cy harmonic 64.751 112.390 # SOURCE3_SOURCE5 322 1.3623 + angle_coeff @angle:c3-c3-f harmonic 87.947 109.240 # SOURCE3_SOURCE5 785 1.1106 + angle_coeff @angle:c3-c3-h1 harmonic 46.868 109.560 # SOURCE3_SOURCE5 55294 0.8125 + angle_coeff @angle:c3-c3-h2 harmonic 46.730 110.220 # SOURCE3_SOURCE5 1083 0.9457 + angle_coeff @angle:c3-c3-hc harmonic 46.816 109.800 # SOURCE3_SOURCE5 179054 0.7972 + angle_coeff @angle:c3-c3-hx harmonic 46.677 110.560 # SOURCE3_SOURCE5 1758 0.9658 + angle_coeff @angle:c3-c3-i harmonic 60.771 111.150 # SOURCE3_SOURCE5 48 1.3033 + angle_coeff @angle:c3-c3-n1 harmonic 84.875 108.980 # SOURCE4_SOURCE5 20 0.8416 + angle_coeff @angle:c3-c3-n2 harmonic 84.123 108.800 # SOURCE3_SOURCE5 665 2.1214 + angle_coeff @angle:c3-c3-n3 harmonic 83.305 111.040 # SOURCE3_SOURCE5 12086 1.5519 + angle_coeff @angle:c3-c3-n4 harmonic 80.976 114.210 # SOURCE4_SOURCE5 1537 2.4293 + angle_coeff @angle:c3-c3-n harmonic 83.161 111.610 # SOURCE3_SOURCE5 3543 1.6672 + angle_coeff @angle:c3-c3-na harmonic 82.668 112.880 # SOURCE4_SOURCE5 1677 1.4742 + angle_coeff @angle:c3-c3-nh harmonic 83.541 110.460 # SOURCE4_SOURCE5 3983 1.4189 + angle_coeff @angle:c3-c3-no harmonic 82.142 109.410 # SOURCE4_SOURCE5 111 1.3831 + angle_coeff @angle:c3-c3-o harmonic 85.929 113.010 # SOURCE4_SOURCE5 31 1.2728 + angle_coeff @angle:c3-c3-oh harmonic 84.642 110.190 # SOURCE3_SOURCE5 10188 1.4761 + angle_coeff @angle:c3-c3-os harmonic 85.306 107.970 # SOURCE3_SOURCE5 11384 1.3754 + angle_coeff @angle:c3-c3-p3 harmonic 79.425 113.360 # SOURCE4_SOURCE5 47 0.9033 + angle_coeff @angle:c3-c3-p5 harmonic 80.490 112.020 # SOURCE4_SOURCE5 346 1.5599 + angle_coeff @angle:c3-c3-s4 harmonic 63.481 110.120 # SOURCE4_SOURCE5 117 0.9869 + angle_coeff @angle:c3-c3-s6 harmonic 64.024 110.220 # SOURCE4_SOURCE5 420 1.6420 + angle_coeff @angle:c3-c3-sh harmonic 62.313 113.130 # SOURCE4_SOURCE5 226 1.3868 + angle_coeff @angle:c3-c3-ss harmonic 63.222 110.270 # SOURCE3_SOURCE5 1315 1.5441 + angle_coeff @angle:c3-c3-sy harmonic 64.081 109.920 # SOURCE4_SOURCE5 62 0.8825 + angle_coeff @angle:ca-c3-ca harmonic 65.611 112.240 # SOURCE4_SOURCE5 1062 1.7394 + angle_coeff @angle:ca-c3-cc harmonic 65.728 112.880 # CORR_SOURCE5 146 1.4369 + angle_coeff @angle:ca-c3-cd harmonic 65.728 112.880 # CORR_SOURCE5 146 1.4369 + angle_coeff @angle:ca-c3-ce harmonic 65.614 112.210 # SOURCE4_SOURCE5 144 1.2359 + angle_coeff @angle:ca-c3-cl harmonic 71.631 110.980 # SOURCE4_SOURCE5 62 0.7657 + angle_coeff @angle:ca-c3-cx harmonic 65.472 112.510 # SOURCE4_SOURCE5 24 2.0281 + angle_coeff @angle:ca-c3-f harmonic 87.765 111.770 # SOURCE4_SOURCE5 1080 0.3344 + angle_coeff @angle:ca-c3-h1 harmonic 47.477 109.560 # SOURCE3_SOURCE5 3349 0.8812 + angle_coeff @angle:ca-c3-h2 harmonic 47.451 109.700 # SOURCE4_SOURCE5 86 1.1507 + angle_coeff @angle:ca-c3-hc harmonic 47.281 110.470 # SOURCE3_SOURCE5 13973 0.8325 + angle_coeff @angle:ca-c3-hx harmonic 47.099 111.450 # SOURCE4_SOURCE5 113 0.5046 + angle_coeff @angle:ca-c3-n2 harmonic 83.424 112.390 # SOURCE4_SOURCE5 58 1.2061 + angle_coeff @angle:ca-c3-n3 harmonic 83.546 112.160 # SOURCE4_SOURCE5 1125 1.2435 + angle_coeff @angle:ca-c3-n4 harmonic 81.721 113.800 # SOURCE4_SOURCE5 79 2.4049 + angle_coeff @angle:ca-c3-n harmonic 83.537 112.380 # SOURCE4_SOURCE5 512 1.5411 + angle_coeff @angle:ca-c3-na harmonic 83.330 112.870 # SOURCE4_SOURCE5 240 1.5673 + angle_coeff @angle:ca-c3-nc harmonic 85.966 106.510 # SOURCE3 1 + angle_coeff @angle:ca-c3-nd harmonic 85.966 106.510 # SOURCE3 1 + angle_coeff @angle:ca-c3-nh harmonic 83.853 111.390 # SOURCE4_SOURCE5 349 0.9955 + angle_coeff @angle:ca-c3-oh harmonic 85.192 110.620 # SOURCE4_SOURCE5 1007 1.2078 + angle_coeff @angle:ca-c3-os harmonic 85.631 108.950 # SOURCE4_SOURCE5 1123 1.1238 + angle_coeff @angle:ca-c3-p5 harmonic 80.237 113.600 # SOURCE4_SOURCE5 41 1.4171 + angle_coeff @angle:ca-c3-s6 harmonic 63.909 111.540 # SOURCE4_SOURCE5 38 1.2112 + angle_coeff @angle:ca-c3-ss harmonic 63.252 111.020 # SOURCE4_SOURCE5 226 1.6105 + angle_coeff @angle:ca-c3-sx harmonic 63.255 110.780 # SOURCE4_SOURCE5 40 0.6145 + angle_coeff @angle:c-c3-c1 harmonic 66.399 112.380 # SOURCE4_SOURCE5 32 1.1114 + angle_coeff @angle:c-c3-c2 harmonic 65.824 111.330 # SOURCE4_SOURCE5 282 2.0882 + angle_coeff @angle:c-c3-c3 harmonic 65.307 111.040 # SOURCE3_SOURCE5 8161 1.7693 + angle_coeff @angle:c-c3-c harmonic 65.424 111.630 # SOURCE4_SOURCE5 409 2.2030 + angle_coeff @angle:c-c3-ca harmonic 65.788 111.010 # SOURCE4_SOURCE5 1282 1.7239 + angle_coeff @angle:c-c3-cc harmonic 65.455 113.170 # CORR_SOURCE5 164 1.3730 + angle_coeff @angle:cc-c3-cc harmonic 66.183 112.390 # CORR_SOURCE5 14 0.8688 + angle_coeff @angle:cc-c3-cd harmonic 66.037 112.890 # SOURCE3_SOURCE5 10 1.0674 + angle_coeff @angle:cc-c3-cx harmonic 65.894 112.100 # SOURCE4_SOURCE5 12 1.5999 + angle_coeff @angle:c-c3-cd harmonic 65.455 113.170 # CORR_SOURCE5 164 1.3730 + angle_coeff @angle:c-c3-ce harmonic 65.523 111.890 # SOURCE4_SOURCE5 75 1.6968 + angle_coeff @angle:cc-c3-f harmonic 88.472 111.310 # CORR_SOURCE5 105 0.4710 + angle_coeff @angle:cc-c3-h1 harmonic 47.855 109.640 # SOURCE3_SOURCE5 1145 0.8896 + angle_coeff @angle:cc-c3-hc harmonic 47.671 110.490 # SOURCE3_SOURCE5 6781 0.7714 + angle_coeff @angle:cc-c3-hx harmonic 47.588 111.010 # SOURCE4_SOURCE5 19 0.7303 + angle_coeff @angle:c-c3-cl harmonic 71.700 110.410 # SOURCE4_SOURCE5 146 1.5057 + angle_coeff @angle:cc-c3-n2 harmonic 84.630 110.310 # SOURCE4_SOURCE5 32 0.5465 + angle_coeff @angle:cc-c3-n3 harmonic 84.370 111.090 # CORR_SOURCE5 192 1.4026 + angle_coeff @angle:cc-c3-n4 harmonic 81.467 115.580 # SOURCE4_SOURCE5 12 1.1723 + angle_coeff @angle:cc-c3-n harmonic 84.192 111.760 # CORR_SOURCE5 51 1.5321 + angle_coeff @angle:cc-c3-na harmonic 83.647 113.150 # SOURCE4_SOURCE5 18 0.7152 + angle_coeff @angle:cc-c3-nc harmonic 86.190 107.040 # SOURCE3 2 + angle_coeff @angle:cc-c3-nh harmonic 83.918 112.340 # CORR_SOURCE5 25 1.8212 + angle_coeff @angle:cc-c3-oh harmonic 85.441 111.160 # CORR_SOURCE5 187 1.3741 + angle_coeff @angle:cc-c3-os harmonic 86.104 108.900 # CORR_SOURCE5 213 1.1488 + angle_coeff @angle:cc-c3-p5 harmonic 79.513 116.230 # SOURCE4_SOURCE5 12 0.7766 + angle_coeff @angle:cc-c3-sh harmonic 62.454 114.020 # SOURCE3 1 + angle_coeff @angle:cc-c3-ss harmonic 63.363 111.160 # CORR_SOURCE5 65 0.8483 + angle_coeff @angle:c-c3-cx harmonic 65.687 111.150 # SOURCE4_SOURCE5 48 1.8520 + angle_coeff @angle:cd-c3-cd harmonic 66.183 112.390 # CORR_SOURCE5 14 0.8688 + angle_coeff @angle:cd-c3-f harmonic 88.472 111.310 # CORR_SOURCE5 105 0.4710 + angle_coeff @angle:cd-c3-h1 harmonic 47.855 109.640 # SOURCE3_SOURCE5 1145 0.8896 + angle_coeff @angle:cd-c3-hc harmonic 47.671 110.490 # SOURCE3_SOURCE5 6781 0.7714 + angle_coeff @angle:cd-c3-n3 harmonic 84.370 111.090 # CORR_SOURCE5 192 1.4026 + angle_coeff @angle:cd-c3-n harmonic 84.192 111.760 # CORR_SOURCE5 51 1.5321 + angle_coeff @angle:cd-c3-nd harmonic 86.190 107.040 # SOURCE3 2 + angle_coeff @angle:cd-c3-nh harmonic 83.918 112.340 # CORR_SOURCE5 25 1.8212 + angle_coeff @angle:cd-c3-oh harmonic 85.441 111.160 # CORR_SOURCE5 187 1.3741 + angle_coeff @angle:cd-c3-os harmonic 86.104 108.900 # CORR_SOURCE5 213 1.1488 + angle_coeff @angle:cd-c3-sh harmonic 62.454 114.020 # SOURCE3 1 + angle_coeff @angle:cd-c3-ss harmonic 63.363 111.160 # CORR_SOURCE5 65 0.8483 + angle_coeff @angle:ce-c3-ce harmonic 65.825 111.470 # SOURCE4_SOURCE5 53 0.5207 + angle_coeff @angle:ce-c3-cy harmonic 68.161 102.860 # CORR_SOURCE5 72 0.2321 + angle_coeff @angle:ce-c3-h1 harmonic 47.473 109.540 # CORR_SOURCE5 252 0.8257 + angle_coeff @angle:ce-c3-hc harmonic 47.247 110.590 # SOURCE3_SOURCE5 2438 0.7216 + angle_coeff @angle:ce-c3-n3 harmonic 83.687 111.760 # CORR_SOURCE5 83 0.9878 + angle_coeff @angle:ce-c3-n harmonic 84.343 110.220 # SOURCE4_SOURCE5 16 1.1101 + angle_coeff @angle:ce-c3-oh harmonic 84.964 111.190 # SOURCE4_SOURCE5 74 1.5577 + angle_coeff @angle:ce-c3-os harmonic 85.406 109.500 # SOURCE4_SOURCE5 71 1.9041 + angle_coeff @angle:ce-c3-ss harmonic 63.335 110.720 # SOURCE4_SOURCE5 19 1.8179 + angle_coeff @angle:c-c3-f harmonic 88.148 110.000 # SOURCE4_SOURCE5 101 0.9951 + angle_coeff @angle:cf-c3-cy harmonic 68.165 102.860 # CORR_SOURCE5 72 0.2321 + angle_coeff @angle:cf-c3-h1 harmonic 47.479 109.540 # CORR_SOURCE5 252 0.8257 + angle_coeff @angle:cf-c3-hc harmonic 47.253 110.590 # SOURCE3_SOURCE5 2411 0.7279 + angle_coeff @angle:cf-c3-n3 harmonic 83.693 111.760 # CORR_SOURCE5 83 0.9878 + angle_coeff @angle:c-c3-h1 harmonic 47.531 108.220 # SOURCE3_SOURCE5 3484 0.9857 + angle_coeff @angle:c-c3-h2 harmonic 47.215 109.690 # SOURCE4_SOURCE5 100 1.0452 + angle_coeff @angle:c-c3-hc harmonic 47.411 108.770 # SOURCE3_SOURCE5 11750 0.9577 + angle_coeff @angle:c-c3-hx harmonic 47.419 108.850 # SOURCE4_SOURCE5 172 0.8753 + angle_coeff @angle:cl-c3-cl harmonic 81.372 109.330 # SOURCE2_SOURCE5 325 0.5772 + angle_coeff @angle:cl-c3-f harmonic 94.073 109.110 # SOURCE4_SOURCE5 57 0.3048 + angle_coeff @angle:cl-c3-h1 harmonic 48.859 106.780 # SOURCE3_SOURCE5 860 0.4999 + angle_coeff @angle:cl-c3-h2 harmonic 48.808 106.990 # SOURCE4_SOURCE5 147 0.6435 + angle_coeff @angle:cl-c3-hc harmonic 48.661 107.650 # SOURCE2 2 2.2500 + angle_coeff @angle:cl-c3-os harmonic 91.033 110.860 # SOURCE4_SOURCE5 26 1.1129 + angle_coeff @angle:cl-c3-ss harmonic 71.130 112.530 # SOURCE4_SOURCE5 39 1.6937 + angle_coeff @angle:c-c3-n2 harmonic 84.195 109.670 # SOURCE4_SOURCE5 157 1.3668 + angle_coeff @angle:c-c3-n3 harmonic 83.673 111.140 # SOURCE4_SOURCE5 1652 1.6694 + angle_coeff @angle:c-c3-n4 harmonic 82.611 110.730 # SOURCE4_SOURCE5 103 1.8311 + angle_coeff @angle:c-c3-n harmonic 84.540 109.060 # SOURCE3_SOURCE5 905 1.7615 + angle_coeff @angle:c-c3-na harmonic 83.584 111.500 # SOURCE4_SOURCE5 87 1.4027 + angle_coeff @angle:c-c3-nh harmonic 84.373 109.350 # SOURCE4_SOURCE5 106 1.8043 + angle_coeff @angle:c-c3-oh harmonic 85.627 108.790 # SOURCE4_SOURCE5 824 1.3178 + angle_coeff @angle:c-c3-os harmonic 85.254 109.210 # SOURCE3_SOURCE5 429 1.7229 + angle_coeff @angle:c-c3-p5 harmonic 81.107 110.850 # SOURCE4_SOURCE5 32 1.9944 + angle_coeff @angle:c-c3-s6 harmonic 64.058 110.670 # SOURCE4_SOURCE5 14 2.0336 + angle_coeff @angle:c-c3-sh harmonic 63.714 108.720 # SOURCE4_SOURCE5 31 0.7714 + angle_coeff @angle:c-c3-ss harmonic 63.788 108.840 # SOURCE3_SOURCE5 149 1.5563 + angle_coeff @angle:cx-c3-cx harmonic 65.100 113.590 # SOURCE4_SOURCE5 27 1.6971 + angle_coeff @angle:cx-c3-h1 harmonic 47.373 109.680 # SOURCE4_SOURCE5 611 0.9276 + angle_coeff @angle:cx-c3-hc harmonic 47.265 110.180 # SOURCE4_SOURCE5 1366 0.9055 + angle_coeff @angle:cx-c3-hx harmonic 46.751 112.740 # SOURCE4_SOURCE5 30 0.2036 + angle_coeff @angle:cx-c3-n3 harmonic 83.086 113.180 # SOURCE4_SOURCE5 97 1.4360 + angle_coeff @angle:cx-c3-n4 harmonic 86.467 101.460 # SOURCE4_SOURCE5 26 0.1569 + angle_coeff @angle:cx-c3-n harmonic 83.435 112.430 # SOURCE4_SOURCE5 68 0.9548 + angle_coeff @angle:cx-c3-oh harmonic 85.349 109.980 # SOURCE4_SOURCE5 145 1.5821 + angle_coeff @angle:cx-c3-os harmonic 85.968 107.870 # SOURCE4_SOURCE5 126 1.4698 + angle_coeff @angle:cy-c3-h1 harmonic 47.300 108.280 # SOURCE4_SOURCE5 415 1.0438 + angle_coeff @angle:cy-c3-hc harmonic 46.770 110.750 # SOURCE3_SOURCE5 539 0.9100 + angle_coeff @angle:cy-c3-n3 harmonic 82.598 113.410 # SOURCE4_SOURCE5 17 1.2266 + angle_coeff @angle:cy-c3-oh harmonic 84.330 111.490 # SOURCE4_SOURCE5 347 0.5753 + angle_coeff @angle:cy-c3-os harmonic 85.847 107.070 # SOURCE4_SOURCE5 16 1.1669 + angle_coeff @angle:f-c3-f harmonic 121.555 107.360 # SOURCE2_SOURCE5 1178 0.5429 + angle_coeff @angle:f-c3-h1 harmonic 66.869 107.900 # SOURCE3_SOURCE5 181 0.5803 + angle_coeff @angle:f-c3-h2 harmonic 66.607 108.790 # SOURCE3_SOURCE5 66 0.6474 + angle_coeff @angle:f-c3-h3 harmonic 66.233 110.080 # SOURCE4_SOURCE5 45 0.6178 + angle_coeff @angle:f-c3-hc harmonic 66.555 108.920 # SOURCE2 5 3.0534 + angle_coeff @angle:f-c3-n2 harmonic 112.898 110.400 # SOURCE2 3 2.6470 + angle_coeff @angle:f-c3-os harmonic 114.397 110.580 # SOURCE4_SOURCE5 114 1.2792 + angle_coeff @angle:f-c3-p5 harmonic 107.070 107.610 # SOURCE4_SOURCE5 35 1.1282 + angle_coeff @angle:f-c3-s6 harmonic 83.906 109.680 # SOURCE4_SOURCE5 57 0.4273 + angle_coeff @angle:f-c3-ss harmonic 81.883 111.750 # SOURCE4_SOURCE5 38 1.8571 + angle_coeff @angle:h1-c3-h1 harmonic 38.802 108.460 # SOURCE3_SOURCE5 50971 0.8222 + angle_coeff @angle:h1-c3-n1 harmonic 62.841 107.990 # HF/6-31G*_SOURCE5 7 0.3554 + angle_coeff @angle:h1-c3-n2 harmonic 61.133 109.810 # SOURCE3_SOURCE5 957 1.0346 + angle_coeff @angle:h1-c3-n3 harmonic 61.163 109.880 # SOURCE3_SOURCE5 20428 1.2681 + angle_coeff @angle:h1-c3-n harmonic 61.544 108.880 # SOURCE3_SOURCE5 6816 1.0842 + angle_coeff @angle:h1-c3-na harmonic 61.536 108.780 # SOURCE3_SOURCE5 2896 0.9339 + angle_coeff @angle:h1-c3-nc harmonic 61.844 108.570 # SOURCE3 6 0.0764 + angle_coeff @angle:h1-c3-nd harmonic 61.844 108.570 # SOURCE3 6 + angle_coeff @angle:h1-c3-nh harmonic 61.213 109.790 # SOURCE3_SOURCE5 6106 1.0471 + angle_coeff @angle:h1-c3-no harmonic 59.962 105.470 # SOURCE4_SOURCE5 73 0.6459 + angle_coeff @angle:h1-c3-o harmonic 64.637 116.450 # SOURCE3_SOURCE5 25 1.4798 + angle_coeff @angle:h1-c3-oh harmonic 62.540 110.260 # SOURCE3_SOURCE5 7971 1.1355 + angle_coeff @angle:h1-c3-os harmonic 62.377 109.780 # SOURCE3_SOURCE5 19982 1.1092 + angle_coeff @angle:h1-c3-p5 harmonic 54.608 108.270 # SOURCE4_SOURCE5 222 1.1376 + angle_coeff @angle:h1-c3-s4 harmonic 42.850 107.920 # SOURCE3_SOURCE5 496 0.6942 + angle_coeff @angle:h1-c3-s harmonic 41.631 112.370 # SOURCE3_SOURCE5 14 0.4580 + angle_coeff @angle:h1-c3-s6 harmonic 43.600 107.150 # SOURCE3_SOURCE5 1022 0.8992 + angle_coeff @angle:h1-c3-sh harmonic 42.420 108.420 # SOURCE3_SOURCE5 259 1.4350 + angle_coeff @angle:h1-c3-ss harmonic 42.463 108.760 # SOURCE3_SOURCE5 3369 1.0506 + angle_coeff @angle:h1-c3-sx harmonic 42.605 107.700 # SOURCE3_SOURCE5 201 0.7977 + angle_coeff @angle:h1-c3-sy harmonic 43.421 107.880 # SOURCE3_SOURCE5 377 1.1089 + angle_coeff @angle:h2-c3-h2 harmonic 38.523 110.200 # SOURCE3_SOURCE5 677 0.8586 + angle_coeff @angle:h2-c3-i harmonic 39.064 104.990 # SOURCE3 2 + angle_coeff @angle:h2-c3-n2 harmonic 61.031 110.200 # SOURCE3_SOURCE5 69 0.8494 + angle_coeff @angle:h2-c3-n3 harmonic 61.318 109.350 # SOURCE4_SOURCE5 660 0.9086 + angle_coeff @angle:h2-c3-n harmonic 62.008 107.280 # SOURCE4_SOURCE5 692 1.3634 + angle_coeff @angle:h2-c3-na harmonic 61.963 107.310 # SOURCE3_SOURCE5 428 0.9670 + angle_coeff @angle:h2-c3-nc harmonic 61.596 109.470 # SOURCE3 10 0.3133 + angle_coeff @angle:h2-c3-nd harmonic 61.596 109.470 # SOURCE3 10 + angle_coeff @angle:h2-c3-nh harmonic 61.159 110.010 # SOURCE4_SOURCE5 274 1.1061 + angle_coeff @angle:h2-c3-no harmonic 59.186 108.270 # SOURCE3_SOURCE5 13 0.4528 + angle_coeff @angle:h2-c3-o harmonic 66.832 108.970 # SOURCE3 4 + angle_coeff @angle:h2-c3-oh harmonic 62.785 109.430 # SOURCE3_SOURCE5 258 1.6998 + angle_coeff @angle:h2-c3-os harmonic 62.442 109.580 # SOURCE3_SOURCE5 2823 0.6377 + angle_coeff @angle:h2-c3-s4 harmonic 42.969 107.310 # SOURCE3_SOURCE5 29 0.3344 + angle_coeff @angle:h2-c3-s harmonic 42.709 106.750 # SOURCE3 4 + angle_coeff @angle:h2-c3-s6 harmonic 43.728 106.510 # SOURCE4_SOURCE5 67 1.0466 + angle_coeff @angle:h2-c3-sh harmonic 42.525 107.870 # SOURCE3 6 0.4376 + angle_coeff @angle:h2-c3-ss harmonic 42.544 108.330 # SOURCE3_SOURCE5 279 1.1804 + angle_coeff @angle:h3-c3-n3 harmonic 61.502 108.730 # SOURCE4_SOURCE5 32 1.8953 + angle_coeff @angle:h3-c3-nc harmonic 61.634 109.370 # SOURCE3 1 + angle_coeff @angle:h3-c3-nd harmonic 61.634 109.370 # SOURCE3 1 + angle_coeff @angle:h3-c3-nh harmonic 61.116 110.200 # SOURCE4_SOURCE5 11 1.4222 + angle_coeff @angle:h3-c3-os harmonic 61.911 111.510 # SOURCE4_SOURCE5 44 1.4444 + angle_coeff @angle:h3-c3-ss harmonic 42.391 109.090 # SOURCE4_SOURCE5 19 0.8547 + angle_coeff @angle:hc-c3-hc harmonic 38.960 107.580 # SOURCE3_SOURCE5 92717 0.5328 + angle_coeff @angle:hc-c3-i harmonic 39.071 104.990 # SOURCE3 1 + angle_coeff @angle:hc-c3-n2 harmonic 61.220 109.500 # SOURCE3 1 + angle_coeff @angle:hc-c3-n3 harmonic 61.186 109.800 # SOURCE2 5 2.0070 + angle_coeff @angle:hc-c3-n4 harmonic 60.071 107.900 # SOURCE3 1 + angle_coeff @angle:hc-c3-n harmonic 61.369 109.500 # SOURCE3 1 + angle_coeff @angle:hc-c3-na harmonic 61.334 109.500 # SOURCE3 1 + angle_coeff @angle:hc-c3-nh harmonic 60.731 111.540 # SOURCE3 1 + angle_coeff @angle:hc-c3-no harmonic 59.477 107.200 # SOURCE2 1 + angle_coeff @angle:hc-c3-oh harmonic 62.756 109.500 # SOURCE3 1 + angle_coeff @angle:hc-c3-os harmonic 62.686 108.700 # SOURCE2 13 2.3739 + angle_coeff @angle:hc-c3-p2 harmonic 53.633 110.180 # SOURCE3 25 0.4057 + angle_coeff @angle:hc-c3-p3 harmonic 53.601 109.890 # SOURCE3_SOURCE5 528 0.6740 + angle_coeff @angle:hc-c3-p4 harmonic 54.339 109.450 # SOURCE3_SOURCE5 128 0.4042 + angle_coeff @angle:hc-c3-p5 harmonic 54.567 108.430 # SOURCE3_SOURCE5 513 1.0539 + angle_coeff @angle:hc-c3-px harmonic 54.606 109.700 # SOURCE3_SOURCE5 103 0.3664 + angle_coeff @angle:hc-c3-py harmonic 54.373 109.180 # SOURCE3_SOURCE5 74 0.4506 + angle_coeff @angle:hc-c3-s4 harmonic 42.934 107.500 # SOURCE2 1 + angle_coeff @angle:hc-c3-s6 harmonic 43.388 108.200 # SOURCE3 1 + angle_coeff @angle:hc-c3-sh harmonic 42.529 107.870 # SOURCE2 3 2.0981 + angle_coeff @angle:hc-c3-ss harmonic 42.463 108.760 # SOURCE2 3 1.6891 + angle_coeff @angle:hx-c3-hx harmonic 38.782 109.750 # SOURCE3_SOURCE5 5075 0.8234 + angle_coeff @angle:hx-c3-n4 harmonic 60.076 108.010 # SOURCE3_SOURCE5 6129 1.3658 + angle_coeff @angle:i-c3-i harmonic 66.247 113.120 # SOURCE3 1 + angle_coeff @angle:n1-c3-n1 harmonic 112.470 105.070 # HF/6-31G* 1 + angle_coeff @angle:n2-c3-n2 harmonic 107.595 109.680 # SOURCE3_SOURCE5 6 0.6095 + angle_coeff @angle:n2-c3-nh harmonic 106.900 111.270 # SOURCE4_SOURCE5 19 0.9194 + angle_coeff @angle:n2-c3-oh harmonic 108.058 111.890 # SOURCE4_SOURCE5 31 0.2948 + angle_coeff @angle:n2-c3-os harmonic 108.177 111.040 # SOURCE4_SOURCE5 16 1.7109 + angle_coeff @angle:n3-c3-n3 harmonic 106.945 111.230 # SOURCE4_SOURCE5 123 1.3731 + angle_coeff @angle:n3-c3-nc harmonic 106.282 113.290 # SOURCE3 1 + angle_coeff @angle:n3-c3-nd harmonic 106.282 113.290 # SOURCE3 1 + angle_coeff @angle:n3-c3-nh harmonic 107.270 110.610 # SOURCE4_SOURCE5 58 1.2027 + angle_coeff @angle:n3-c3-oh harmonic 108.693 110.700 # SOURCE4_SOURCE5 52 0.9667 + angle_coeff @angle:n3-c3-os harmonic 109.486 108.510 # SOURCE4_SOURCE5 53 1.7879 + angle_coeff @angle:n3-c3-p5 harmonic 103.225 109.410 # SOURCE4_SOURCE5 26 1.5078 + angle_coeff @angle:n3-c3-ss harmonic 81.202 107.380 # SOURCE4_SOURCE5 50 1.6843 + angle_coeff @angle:n4-c3-n4 harmonic 102.708 113.320 # SOURCE3 1 + angle_coeff @angle:na-c3-na harmonic 106.005 113.490 # SOURCE3 1 + angle_coeff @angle:na-c3-os harmonic 109.296 109.030 # SOURCE4_SOURCE5 495 0.5894 + angle_coeff @angle:nc-c3-nc harmonic 107.885 110.610 # SOURCE3 1 + angle_coeff @angle:nc-c3-nh harmonic 106.714 112.430 # SOURCE3 1 + angle_coeff @angle:nc-c3-os harmonic 106.495 115.410 # SOURCE3 3 1.0288 + angle_coeff @angle:nd-c3-nd harmonic 107.885 110.610 # SOURCE3 1 + angle_coeff @angle:nd-c3-nh harmonic 106.714 112.430 # SOURCE3 1 + angle_coeff @angle:nd-c3-os harmonic 106.495 115.410 # SOURCE3 3 + angle_coeff @angle:nh-c3-nh harmonic 109.672 105.870 # SOURCE3 1 + angle_coeff @angle:nh-c3-oh harmonic 107.958 112.270 # SOURCE4_SOURCE5 43 0.9258 + angle_coeff @angle:nh-c3-os harmonic 109.202 109.130 # SOURCE4_SOURCE5 47 1.3529 + angle_coeff @angle:nh-c3-p5 harmonic 101.809 112.500 # SOURCE4 5 1.7371 + angle_coeff @angle:nh-c3-ss harmonic 80.602 109.010 # SOURCE4_SOURCE5 19 2.2237 + angle_coeff @angle:n-c3-n2 harmonic 106.958 111.310 # SOURCE4_SOURCE5 12 1.5991 + angle_coeff @angle:n-c3-n3 harmonic 107.105 111.110 # SOURCE4_SOURCE5 37 1.6907 + angle_coeff @angle:n-c3-n harmonic 106.473 112.650 # SOURCE3_SOURCE5 30 2.1166 + angle_coeff @angle:n-c3-nh harmonic 108.332 108.660 # SOURCE4_SOURCE5 26 1.9779 + angle_coeff @angle:n-c3-oh harmonic 107.902 112.560 # SOURCE4_SOURCE5 75 1.1310 + angle_coeff @angle:no-c3-no harmonic 105.051 105.180 # SOURCE4_SOURCE5 23 1.9192 + angle_coeff @angle:n-c3-os harmonic 109.285 109.130 # SOURCE4_SOURCE5 432 0.8256 + angle_coeff @angle:n-c3-p5 harmonic 102.749 110.520 # SOURCE4_SOURCE5 12 1.2739 + angle_coeff @angle:oh-c3-oh harmonic 110.720 109.900 # SOURCE4_SOURCE5 20 1.5118 + angle_coeff @angle:oh-c3-os harmonic 110.658 109.380 # SOURCE4_SOURCE5 280 1.2270 + angle_coeff @angle:oh-c3-p5 harmonic 104.174 108.680 # SOURCE4_SOURCE5 77 1.3087 + angle_coeff @angle:oh-c3-sh harmonic 78.616 115.460 # SOURCE3 1 + angle_coeff @angle:o-c3-o harmonic 113.472 122.300 # SOURCE3 1 + angle_coeff @angle:os-c3-os harmonic 110.893 108.290 # SOURCE3_SOURCE5 723 1.0283 + angle_coeff @angle:os-c3-p5 harmonic 104.392 107.990 # SOURCE4_SOURCE5 63 2.0205 + angle_coeff @angle:os-c3-ss harmonic 81.130 108.590 # SOURCE4_SOURCE5 54 1.6231 + angle_coeff @angle:p2-c3-p2 harmonic 104.003 110.480 # SOURCE3 1 + angle_coeff @angle:p3-c3-p3 harmonic 103.975 110.160 # SOURCE3 1 + angle_coeff @angle:p5-c3-p5 harmonic 105.046 110.130 # SOURCE4 33 2.4116 + angle_coeff @angle:p5-c3-ss harmonic 81.364 111.480 # SOURCE4_SOURCE5 12 1.9291 + angle_coeff @angle:s4-c3-s4 harmonic 63.477 112.290 # SOURCE3 2 1.2724 + angle_coeff @angle:s4-c3-s6 harmonic 63.526 113.520 # SOURCE3 1 + angle_coeff @angle:s6-c3-s6 harmonic 64.593 111.220 # SOURCE3_SOURCE5 6 1.7567 + angle_coeff @angle:sh-c3-sh harmonic 61.944 116.260 # SOURCE3 1 + angle_coeff @angle:sh-c3-ss harmonic 63.545 110.730 # SOURCE3 1 + angle_coeff @angle:s-c3-s harmonic 60.088 123.350 # SOURCE3 1 + angle_coeff @angle:ss-c3-ss harmonic 63.417 111.440 # SOURCE4_SOURCE5 66 1.6272 + angle_coeff @angle:br-ca-br harmonic 67.710 117.600 # SOURCE3 1 + angle_coeff @angle:br-ca-ca harmonic 64.160 119.300 # SOURCE3_SOURCE5 640 0.4898 + angle_coeff @angle:c1-ca-c1 harmonic 66.786 120.000 # SOURCE3 1 + angle_coeff @angle:c1-ca-ca harmonic 67.736 120.000 # SOURCE3 1 + angle_coeff @angle:c2-ca-c2 harmonic 69.458 120.000 # SOURCE3 1 + angle_coeff @angle:c2-ca-ca harmonic 68.938 120.600 # SOURCE3 1 + angle_coeff @angle:c3-ca-c2 harmonic 66.051 120.000 # SOURCE3 1 + angle_coeff @angle:c3-ca-c3 harmonic 64.318 116.800 # SOURCE3 1 + angle_coeff @angle:c3-ca-ca harmonic 65.583 120.770 # SOURCE3_SOURCE5 23865 1.2220 + angle_coeff @angle:c3-ca-cp harmonic 65.482 120.630 # CORR 120 + angle_coeff @angle:c3-ca-cq harmonic 65.482 120.630 # CORR 120 + angle_coeff @angle:c3-ca-na harmonic 83.171 118.720 # SOURCE4_SOURCE5 145 1.1124 + angle_coeff @angle:c3-ca-nb harmonic 84.916 116.680 # SOURCE4_SOURCE5 1062 0.9093 + angle_coeff @angle:ca-ca-ca harmonic 68.767 120.020 # SOURCE3_SOURCE5 108055 0.7701 + angle_coeff @angle:ca-ca-cc harmonic 67.122 120.790 # SOURCE3_SOURCE5 2048 2.0941 + angle_coeff @angle:ca-ca-cd harmonic 67.122 120.790 # SOURCE3_SOURCE5 2048 2.0941 + angle_coeff @angle:ca-ca-ce harmonic 66.584 120.820 # SOURCE3_SOURCE5 3962 1.5682 + angle_coeff @angle:ca-ca-cf harmonic 66.584 120.820 # SOURCE3_SOURCE5 3948 1.5732 + angle_coeff @angle:ca-ca-cg harmonic 67.841 120.270 # SOURCE3_SOURCE5 453 0.4194 + angle_coeff @angle:ca-ca-ch harmonic 67.841 120.270 # SOURCE3_SOURCE5 447 0.4218 + angle_coeff @angle:ca-ca-cl harmonic 72.112 119.390 # SOURCE4_SOURCE5 6669 0.5363 + angle_coeff @angle:ca-ca-cp harmonic 68.394 120.690 # CORR_SOURCE5 1915 0.8596 + angle_coeff @angle:ca-ca-cq harmonic 68.394 120.690 # CORR_SOURCE5 1915 0.8596 + angle_coeff @angle:ca-ca-cx harmonic 66.227 120.830 # SOURCE4 71 1.3062 + angle_coeff @angle:ca-ca-cy harmonic 65.564 120.860 # SOURCE4 17 2.0287 + angle_coeff @angle:ca-ca-f harmonic 89.261 118.960 # SOURCE4_SOURCE5 2636 0.3804 + angle_coeff @angle:ca-ca-h4 harmonic 48.561 120.340 # SOURCE3_SOURCE5 2590 0.5568 + angle_coeff @angle:ca-ca-ha harmonic 48.680 119.880 # SOURCE3_SOURCE5 126779 0.4424 + angle_coeff @angle:ca-ca-i harmonic 61.098 119.110 # SOURCE3_SOURCE5 123 0.9416 + angle_coeff @angle:ca-ca-n1 harmonic 88.104 119.780 # HF/6-31G*_SOURCE5 14 0.4655 + angle_coeff @angle:ca-ca-n2 harmonic 89.100 119.570 # SOURCE3 1 + angle_coeff @angle:ca-ca-n4 harmonic 83.650 119.310 # SOURCE3_SOURCE5 63 1.4960 + angle_coeff @angle:ca-ca-n harmonic 85.629 120.190 # SOURCE3_SOURCE5 3041 2.2480 + angle_coeff @angle:ca-ca-na harmonic 87.167 118.340 # SOURCE3 54 3.6168 + angle_coeff @angle:ca-ca-nb harmonic 86.849 122.940 # SOURCE3_SOURCE5 5507 1.1495 + angle_coeff @angle:ca-ca-nc harmonic 87.635 119.720 # SOURCE3 22 3.3994 + angle_coeff @angle:ca-ca-nd harmonic 87.635 119.720 # SOURCE3 22 3.3994 + angle_coeff @angle:ca-ca-ne harmonic 85.610 120.610 # SOURCE3_SOURCE5 349 2.0914 + angle_coeff @angle:ca-ca-nf harmonic 85.610 120.610 # SOURCE3_SOURCE5 349 2.0914 + angle_coeff @angle:ca-ca-nh harmonic 86.163 120.950 # SOURCE3_SOURCE5 4970 1.2168 + angle_coeff @angle:ca-ca-no harmonic 84.250 119.010 # SOURCE3_SOURCE5 854 0.7071 + angle_coeff @angle:ca-ca-o harmonic 89.534 123.260 # SOURCE4_SOURCE5 35 1.2620 + angle_coeff @angle:ca-ca-oh harmonic 87.211 119.900 # SOURCE3_SOURCE5 6384 1.7827 + angle_coeff @angle:ca-ca-os harmonic 87.289 119.200 # SOURCE3 52 0.5240 + angle_coeff @angle:ca-ca-p2 harmonic 81.329 114.360 # SOURCE3 1 + angle_coeff @angle:ca-ca-p3 harmonic 79.908 120.010 # SOURCE3_SOURCE5 24 1.1566 + angle_coeff @angle:ca-ca-p4 harmonic 80.525 120.300 # SOURCE3 1 + angle_coeff @angle:ca-ca-p5 harmonic 80.938 120.240 # SOURCE4_SOURCE5 15 0.0746 + angle_coeff @angle:ca-ca-pe harmonic 79.643 120.450 # SOURCE3 20 0.2719 + angle_coeff @angle:ca-ca-pf harmonic 79.643 120.450 # SOURCE3 20 0.2719 + angle_coeff @angle:ca-ca-px harmonic 79.761 120.530 # SOURCE3 10 0.4509 + angle_coeff @angle:ca-ca-py harmonic 80.172 120.250 # SOURCE3_SOURCE5 75 1.5353 + angle_coeff @angle:ca-ca-s4 harmonic 63.561 119.150 # SOURCE3 1 + angle_coeff @angle:ca-ca-s6 harmonic 63.822 120.430 # SOURCE4_SOURCE5 89 1.1843 + angle_coeff @angle:ca-ca-s harmonic 64.056 122.550 # SOURCE3 4 + angle_coeff @angle:ca-ca-sh harmonic 63.072 121.780 # SOURCE4_SOURCE5 54 1.3490 + angle_coeff @angle:ca-ca-ss harmonic 63.530 120.060 # SOURCE3_SOURCE5 1341 2.1632 + angle_coeff @angle:ca-ca-sx harmonic 62.473 119.280 # SOURCE3_SOURCE5 140 1.1919 + angle_coeff @angle:ca-ca-sy harmonic 63.407 119.420 # SOURCE3_SOURCE5 1489 0.7572 + angle_coeff @angle:c-ca-c3 harmonic 64.497 118.060 # SOURCE3 1 + angle_coeff @angle:c-ca-c harmonic 64.519 120.000 # SOURCE3 1 + angle_coeff @angle:c-ca-ca harmonic 66.351 120.330 # SOURCE3_SOURCE5 8320 1.9221 + angle_coeff @angle:cc-ca-cp harmonic 66.010 124.300 # SOURCE4_SOURCE5 20 0.6423 + angle_coeff @angle:cc-ca-nb harmonic 86.709 117.750 # CORR_SOURCE5 42 1.7067 + angle_coeff @angle:cd-ca-nb harmonic 86.709 117.750 # CORR_SOURCE5 42 1.7067 + angle_coeff @angle:ce-ca-na harmonic 84.062 119.920 # SOURCE4_SOURCE5 38 0.5659 + angle_coeff @angle:ce-ca-nb harmonic 86.028 117.560 # CORR_SOURCE5 91 0.8492 + angle_coeff @angle:cf-ca-nb harmonic 86.028 117.560 # CORR_SOURCE5 91 0.8492 + angle_coeff @angle:cg-ca-cp harmonic 67.320 121.530 # SOURCE4_SOURCE5 24 0.1831 + angle_coeff @angle:c-ca-ha harmonic 46.900 115.900 # SOURCE3 1 + angle_coeff @angle:cl-ca-cl harmonic 80.510 118.720 # SOURCE3 1 + angle_coeff @angle:cl-ca-cp harmonic 71.726 120.390 # SOURCE4_SOURCE5 52 0.5449 + angle_coeff @angle:cl-ca-nb harmonic 92.329 116.180 # SOURCE4_SOURCE5 152 0.5909 + angle_coeff @angle:c-ca-nb harmonic 85.429 117.780 # SOURCE4_SOURCE5 262 1.1507 + angle_coeff @angle:c-ca-nc harmonic 80.781 130.800 # SOURCE3 1 + angle_coeff @angle:c-ca-nd harmonic 80.781 130.800 # SOURCE3 1 + angle_coeff @angle:cp-ca-f harmonic 88.831 119.420 # SOURCE4_SOURCE5 46 0.2425 + angle_coeff @angle:cp-ca-h4 harmonic 48.404 120.090 # SOURCE4_SOURCE5 62 0.4243 + angle_coeff @angle:cp-ca-ha harmonic 48.475 119.860 # CORR_SOURCE5 1240 0.5472 + angle_coeff @angle:cp-ca-na harmonic 90.665 108.790 # SOURCE4_SOURCE5 514 0.5055 + angle_coeff @angle:cp-ca-nb harmonic 86.369 123.580 # SOURCE4_SOURCE5 129 0.8391 + angle_coeff @angle:cp-ca-nh harmonic 85.714 121.560 # SOURCE4_SOURCE5 30 0.5872 + angle_coeff @angle:cp-ca-oh harmonic 86.623 120.850 # SOURCE4_SOURCE5 41 1.3658 + angle_coeff @angle:cp-ca-ss harmonic 65.950 111.170 # SOURCE4_SOURCE5 24 1.8180 + angle_coeff @angle:cp-ca-sy harmonic 65.646 111.180 # CORR 4 + angle_coeff @angle:cq-ca-ha harmonic 48.475 119.860 # CORR_SOURCE5 1240 0.5472 + angle_coeff @angle:cq-ca-sy harmonic 65.646 111.180 # CORR 4 + angle_coeff @angle:f-ca-f harmonic 116.252 117.500 # SOURCE3 1 + angle_coeff @angle:f-ca-nb harmonic 116.437 114.670 # SOURCE4_SOURCE5 42 0.4295 + angle_coeff @angle:h4-ca-n harmonic 61.444 116.020 # SOURCE3 1 + angle_coeff @angle:h4-ca-na harmonic 62.367 116.320 # SOURCE3_SOURCE5 394 0.4031 + angle_coeff @angle:h4-ca-nb harmonic 64.066 116.030 # SOURCE3_SOURCE5 2217 0.2861 + angle_coeff @angle:h4-ca-nc harmonic 62.978 118.360 # SOURCE3 1 + angle_coeff @angle:h4-ca-nd harmonic 62.978 118.360 # SOURCE3 1 + angle_coeff @angle:h4-ca-os harmonic 64.330 111.150 # SOURCE3 1 + angle_coeff @angle:h4-ca-ss harmonic 42.528 116.190 # SOURCE3 1 + angle_coeff @angle:h5-ca-nb harmonic 64.141 115.820 # SOURCE3_SOURCE5 618 0.3893 + angle_coeff @angle:h5-ca-nc harmonic 62.019 122.110 # SOURCE3 1 + angle_coeff @angle:h5-ca-nd harmonic 62.019 122.110 # SOURCE3 1 + angle_coeff @angle:ha-ca-n2 harmonic 65.427 116.000 # SOURCE2 1 + angle_coeff @angle:ha-ca-p2 harmonic 51.256 122.560 # SOURCE3 1 + angle_coeff @angle:i-ca-i harmonic 67.026 119.280 # SOURCE3 1 + angle_coeff @angle:n1-ca-n1 harmonic 114.391 117.030 # HF/6-31G* 1 + angle_coeff @angle:n2-ca-n2 harmonic 115.741 120.000 # SOURCE3 1 + angle_coeff @angle:n2-ca-na harmonic 112.235 119.600 # SOURCE3 1 + angle_coeff @angle:n4-ca-n4 harmonic 102.984 116.820 # SOURCE3 1 + angle_coeff @angle:na-ca-na harmonic 115.064 107.620 # SOURCE4_SOURCE5 11 0.8382 + angle_coeff @angle:na-ca-nb harmonic 107.575 127.090 # SOURCE4_SOURCE5 708 1.9791 + angle_coeff @angle:na-ca-nh harmonic 109.505 118.660 # SOURCE4_SOURCE5 73 0.9977 + angle_coeff @angle:nb-ca-nb harmonic 109.369 127.260 # SOURCE4_SOURCE5 1586 1.1854 + angle_coeff @angle:nb-ca-nc harmonic 109.175 126.500 # CORR_SOURCE5 33 1.0453 + angle_coeff @angle:nb-ca-nd harmonic 109.175 126.500 # CORR_SOURCE5 33 1.0453 + angle_coeff @angle:nb-ca-nh harmonic 112.063 116.940 # SOURCE4_SOURCE5 2042 0.7868 + angle_coeff @angle:nb-ca-oh harmonic 112.676 117.680 # SOURCE4_SOURCE5 182 0.7979 + angle_coeff @angle:nb-ca-os harmonic 111.458 119.720 # SOURCE4_SOURCE5 194 0.7211 + angle_coeff @angle:nb-ca-sh harmonic 80.990 117.610 # SOURCE4_SOURCE5 35 1.3741 + angle_coeff @angle:nb-ca-ss harmonic 80.595 118.800 # SOURCE4_SOURCE5 111 1.8247 + angle_coeff @angle:nc-ca-nc harmonic 107.717 128.740 # SOURCE3 1 + angle_coeff @angle:nc-ca-nh harmonic 110.670 118.860 # SOURCE3 1 + angle_coeff @angle:nd-ca-nd harmonic 107.717 128.740 # SOURCE3 1 + angle_coeff @angle:nd-ca-nh harmonic 110.670 118.860 # SOURCE3 1 + angle_coeff @angle:nh-ca-nh harmonic 108.376 120.980 # SOURCE3 1 + angle_coeff @angle:n-ca-nc harmonic 107.316 123.860 # SOURCE3 1 + angle_coeff @angle:n-ca-nd harmonic 107.316 123.860 # SOURCE3 1 + angle_coeff @angle:n-ca-nh harmonic 109.547 116.160 # SOURCE3 1 + angle_coeff @angle:no-ca-no harmonic 103.915 117.140 # SOURCE3 1 + angle_coeff @angle:oh-ca-oh harmonic 110.589 120.000 # SOURCE3 1 + angle_coeff @angle:o-ca-o harmonic 118.708 126.820 # SOURCE3 1 + angle_coeff @angle:os-ca-os harmonic 113.107 113.730 # SOURCE3 1 + angle_coeff @angle:p2-ca-p2 harmonic 100.107 121.200 # SOURCE3 1 + angle_coeff @angle:p3-ca-p3 harmonic 100.783 121.460 # SOURCE3 1 + angle_coeff @angle:p5-ca-p5 harmonic 103.117 120.000 # SOURCE3 1 + angle_coeff @angle:s4-ca-s4 harmonic 66.946 105.810 # SOURCE3 1 + angle_coeff @angle:s6-ca-s6 harmonic 67.745 105.810 # SOURCE3 1 + angle_coeff @angle:sh-ca-sh harmonic 63.051 120.240 # SOURCE3 1 + angle_coeff @angle:s-ca-s harmonic 63.293 125.140 # SOURCE3 1 + angle_coeff @angle:ss-ca-ss harmonic 64.440 115.150 # SOURCE3 1 + angle_coeff @angle:br-c-br harmonic 67.692 113.100 # SOURCE3 1 + angle_coeff @angle:br-c-c3 harmonic 64.598 110.740 # SOURCE3 1 + angle_coeff @angle:br-c-o harmonic 78.490 121.460 # SOURCE3 5 1.6264 + angle_coeff @angle:c1-c-c1 harmonic 67.194 115.320 # SOURCE3 1 + angle_coeff @angle:c1-c-o harmonic 87.628 122.340 # SOURCE3 1 + angle_coeff @angle:c2-c-c2 harmonic 69.337 116.780 # SOURCE3 1 + angle_coeff @angle:c2-c-ha harmonic 49.151 115.950 # SOURCE3 1 + angle_coeff @angle:c2-c-o harmonic 91.182 119.120 # SOURCE3 2 + angle_coeff @angle:c2-c-s harmonic 66.780 119.160 # SOURCE3 2 + angle_coeff @angle:c3-c-c3 harmonic 64.041 116.500 # SOURCE3_SOURCE5 720 1.3034 + angle_coeff @angle:c3-c-ca harmonic 64.216 118.400 # SOURCE4_SOURCE5 749 1.4991 + angle_coeff @angle:c3-c-cc harmonic 64.984 117.290 # CORR_SOURCE5 118 1.7737 + angle_coeff @angle:c3-c-cd harmonic 64.984 117.290 # CORR_SOURCE5 118 1.7737 + angle_coeff @angle:c3-c-ce harmonic 64.919 116.440 # CORR_SOURCE5 543 1.3559 + angle_coeff @angle:c3-c-cf harmonic 64.919 116.440 # CORR_SOURCE5 543 1.3559 + angle_coeff @angle:c3-c-cg harmonic 65.958 115.000 # SOURCE2 1 + angle_coeff @angle:c3-c-ch harmonic 65.958 115.000 # SOURCE2 1 + angle_coeff @angle:c3-c-cl harmonic 71.237 111.990 # SOURCE3 2 0.0125 + angle_coeff @angle:c3-c-f harmonic 88.418 110.700 # SOURCE2 1 + angle_coeff @angle:c3-c-h4 harmonic 46.112 114.640 # SOURCE4_SOURCE5 193 0.4989 + angle_coeff @angle:c3-c-ha harmonic 46.047 115.220 # SOURCE3 15 0.3181 + angle_coeff @angle:c3-c-i harmonic 60.388 112.940 # SOURCE3 1 + angle_coeff @angle:c3-c-n2 harmonic 83.534 114.530 # SOURCE3 1 + angle_coeff @angle:c3-c-n4 harmonic 81.106 112.260 # SOURCE3 2 + angle_coeff @angle:c3-c-n harmonic 84.266 115.180 # SOURCE3_SOURCE5 2997 1.3885 + angle_coeff @angle:c3-c-ne harmonic 84.941 112.610 # CORR_SOURCE5 19 2.4426 + angle_coeff @angle:c3-c-nf harmonic 84.941 112.610 # CORR_SOURCE5 19 2.4426 + angle_coeff @angle:c3-c-o harmonic 84.552 123.200 # SOURCE3_SOURCE5 10083 1.8011 + angle_coeff @angle:c3-c-oh harmonic 85.803 112.730 # SOURCE3_SOURCE5 1989 1.3796 + angle_coeff @angle:c3-c-os harmonic 86.419 110.720 # SOURCE3_SOURCE5 1786 0.9391 + angle_coeff @angle:c3-c-p3 harmonic 77.773 116.420 # SOURCE3 3 0.1291 + angle_coeff @angle:c3-c-p5 harmonic 76.995 118.900 # SOURCE3 1 + angle_coeff @angle:c3-c-pe harmonic 77.418 114.850 # SOURCE3 1 + angle_coeff @angle:c3-c-pf harmonic 77.418 114.850 # SOURCE3 1 + angle_coeff @angle:c3-c-px harmonic 77.387 115.600 # SOURCE3 1 + angle_coeff @angle:c3-c-py harmonic 77.698 118.160 # SOURCE3 3 1.0735 + angle_coeff @angle:c3-c-s4 harmonic 61.352 114.790 # SOURCE3 1 + angle_coeff @angle:c3-c-s6 harmonic 61.371 114.720 # SOURCE3 1 + angle_coeff @angle:c3-c-s harmonic 63.941 123.150 # SOURCE3_SOURCE5 66 1.3121 + angle_coeff @angle:c3-c-sh harmonic 63.752 112.650 # SOURCE3_SOURCE5 9 1.5127 + angle_coeff @angle:c3-c-ss harmonic 63.438 113.510 # SOURCE3_SOURCE5 65 0.9334 + angle_coeff @angle:c3-c-sx harmonic 61.201 113.970 # SOURCE3 3 0.0610 + angle_coeff @angle:c3-c-sy harmonic 61.612 114.280 # SOURCE3 3 0.7341 + angle_coeff @angle:ca-c-ca harmonic 65.033 118.110 # SOURCE4_SOURCE5 506 1.8633 + angle_coeff @angle:ca-c-cc harmonic 66.124 116.000 # CORR_SOURCE5 670 1.7109 + angle_coeff @angle:ca-c-cd harmonic 66.124 116.000 # CORR_SOURCE5 670 1.7109 + angle_coeff @angle:ca-c-ce harmonic 64.959 119.020 # CORR_SOURCE5 83 1.3943 + angle_coeff @angle:ca-c-cf harmonic 64.959 119.020 # CORR_SOURCE5 83 1.3943 + angle_coeff @angle:ca-c-h4 harmonic 46.911 115.140 # SOURCE4_SOURCE5 122 0.7683 + angle_coeff @angle:ca-c-ha harmonic 47.184 114.120 # SOURCE3 1 + angle_coeff @angle:ca-c-n harmonic 85.392 115.250 # SOURCE4_SOURCE5 1494 1.4889 + angle_coeff @angle:ca-c-ne harmonic 85.290 114.710 # SOURCE4_SOURCE5 14 0.5855 + angle_coeff @angle:ca-c-o harmonic 86.207 122.600 # SOURCE3_SOURCE5 3960 1.5802 + angle_coeff @angle:ca-c-oh harmonic 86.748 113.450 # SOURCE4_SOURCE5 656 0.8414 + angle_coeff @angle:ca-c-os harmonic 86.963 112.440 # SOURCE3_SOURCE5 493 0.8365 + angle_coeff @angle:ca-c-s harmonic 64.593 122.680 # SOURCE4_SOURCE5 32 1.3788 + angle_coeff @angle:ca-c-sh harmonic 62.515 118.630 # SOURCE3 1 + angle_coeff @angle:ca-c-ss harmonic 63.406 115.050 # SOURCE4_SOURCE5 37 1.0695 + angle_coeff @angle:br-cc-c harmonic 65.156 116.280 # SOURCE4_SOURCE5 32 1.1116 + angle_coeff @angle:br-cc-cc harmonic 63.389 124.050 # SOURCE4_SOURCE5 31 1.9388 + angle_coeff @angle:br-cc-cd harmonic 63.686 124.230 # SOURCE4_SOURCE5 116 2.3356 + angle_coeff @angle:br-cc-na harmonic 80.565 121.580 # SOURCE4_SOURCE5 19 0.8500 + angle_coeff @angle:c2-cc-c3 harmonic 65.262 126.110 # SOURCE3 2 + angle_coeff @angle:c2-cc-ca harmonic 66.952 124.420 # CORR_SOURCE5 25 1.8245 + angle_coeff @angle:c2-cc-cc harmonic 68.308 122.190 # CORR_SOURCE5 46 2.3853 + angle_coeff @angle:c2-cc-cd harmonic 71.286 117.020 # SOURCE3 2 0.0703 + angle_coeff @angle:c2-cc-ha harmonic 49.231 122.720 # SOURCE3 2 0.0092 + angle_coeff @angle:c2-cc-n harmonic 86.150 124.910 # SOURCE3_SOURCE5 5 1.6803 + angle_coeff @angle:c2-cc-os harmonic 87.991 121.420 # CORR_SOURCE5 24 0.9570 + angle_coeff @angle:c-c-c3 harmonic 63.621 116.170 # SOURCE3_SOURCE5 58 1.1332 + angle_coeff @angle:c3-cc-ca harmonic 63.318 126.520 # CORR_SOURCE5 370 1.8946 + angle_coeff @angle:c3-cc-cc harmonic 66.709 115.970 # SOURCE3 4 3.0507 + angle_coeff @angle:c3-cc-cd harmonic 66.802 119.450 # SOURCE3 35 8.2040 + angle_coeff @angle:c3-cc-cf harmonic 67.395 117.840 # CORR 2 + angle_coeff @angle:c3-cc-ha harmonic 45.517 121.520 # SOURCE3 32 3.2091 + angle_coeff @angle:c3-cc-n2 harmonic 83.336 125.690 # CORR_SOURCE5 12 1.9935 + angle_coeff @angle:c3-cc-n harmonic 83.558 119.190 # CORR_SOURCE5 107 2.1078 + angle_coeff @angle:c3-cc-na harmonic 82.356 122.730 # CORR_SOURCE5 961 1.6482 + angle_coeff @angle:c3-cc-nc harmonic 83.215 120.950 # CORR_SOURCE5 456 0.8756 + angle_coeff @angle:c3-cc-nd harmonic 83.886 122.410 # CORR_SOURCE5 653 1.6992 + angle_coeff @angle:c3-cc-os harmonic 84.855 116.800 # CORR_SOURCE5 306 0.8990 + angle_coeff @angle:c3-cc-ss harmonic 62.656 121.530 # CORR_SOURCE5 270 1.0948 + angle_coeff @angle:c-c-c harmonic 64.391 111.680 # SOURCE3 2 6.1226 + angle_coeff @angle:c-c-ca harmonic 63.623 118.600 # SOURCE4_SOURCE5 90 1.0263 + angle_coeff @angle:ca-cc-cc harmonic 69.336 111.040 # SOURCE3 9 7.9455 + angle_coeff @angle:ca-cc-cd harmonic 69.802 113.510 # SOURCE3 26 7.4229 + angle_coeff @angle:ca-cc-ce harmonic 64.258 127.010 # SOURCE4_SOURCE5 38 1.6763 + angle_coeff @angle:ca-cc-h4 harmonic 45.368 129.250 # SOURCE3_SOURCE5 54 1.5632 + angle_coeff @angle:ca-cc-ha harmonic 46.300 124.040 # SOURCE3 34 3.6691 + angle_coeff @angle:ca-cc-n harmonic 85.642 117.670 # CORR 18 + angle_coeff @angle:ca-cc-nc harmonic 84.897 120.590 # CORR_SOURCE5 224 1.0853 + angle_coeff @angle:ca-cc-nd harmonic 85.294 123.240 # CORR_SOURCE5 246 2.3557 + angle_coeff @angle:ca-cc-nh harmonic 84.253 122.130 # SOURCE4_SOURCE5 20 1.7636 + angle_coeff @angle:ca-cc-oh harmonic 86.577 117.550 # CORR_SOURCE5 35 1.9318 + angle_coeff @angle:ca-cc-os harmonic 87.229 114.750 # CORR_SOURCE5 247 2.0579 + angle_coeff @angle:ca-cc-ss harmonic 63.408 120.800 # CORR_SOURCE5 80 2.1212 + angle_coeff @angle:c-cc-c2 harmonic 67.513 121.170 # CORR_SOURCE5 28 1.6484 + angle_coeff @angle:c-cc-c3 harmonic 65.378 117.760 # CORR_SOURCE5 566 1.9588 + angle_coeff @angle:c-cc-c harmonic 65.240 121.070 # CORR_SOURCE5 128 0.8902 + angle_coeff @angle:c-c-cc harmonic 66.020 111.670 # SOURCE3 4 5.5146 + angle_coeff @angle:c-cc-ca harmonic 65.005 122.950 # SOURCE3 1 + angle_coeff @angle:c-cc-cc harmonic 65.674 122.690 # SOURCE3 2 + angle_coeff @angle:cc-c-cc harmonic 66.696 115.840 # CORR_SOURCE5 115 1.4659 + angle_coeff @angle:cc-cc-cc harmonic 70.129 110.700 # SOURCE3 54 3.4091 + angle_coeff @angle:cc-cc-cd harmonic 70.348 114.190 # SOURCE3 517 6.5960 + angle_coeff @angle:cc-cc-ce harmonic 64.853 127.060 # CORR_SOURCE5 61 2.3233 + angle_coeff @angle:cc-cc-cf harmonic 68.022 122.720 # CORR_SOURCE5 66 1.9701 + angle_coeff @angle:cc-cc-cg harmonic 65.805 125.910 # CORR_SOURCE5 41 1.1646 + angle_coeff @angle:c-cc-cd harmonic 67.187 121.350 # CORR_SOURCE5 3554 2.2084 + angle_coeff @angle:cc-c-cd harmonic 67.592 112.790 # SOURCE3 1 + angle_coeff @angle:c-cc-ce harmonic 65.406 121.570 # CORR_SOURCE5 29 1.1305 + angle_coeff @angle:cc-c-ce harmonic 66.433 115.570 # SOURCE4_SOURCE5 14 1.2088 + angle_coeff @angle:cc-cc-f harmonic 88.377 119.190 # SOURCE4_SOURCE5 26 0.8983 + angle_coeff @angle:c-cc-cg harmonic 67.046 117.880 # SOURCE4_SOURCE5 26 0.6759 + angle_coeff @angle:cc-cc-h4 harmonic 46.348 127.960 # SOURCE3_SOURCE5 391 2.1732 + angle_coeff @angle:cc-cc-ha harmonic 47.634 121.070 # CORR_SOURCE5 2414 2.2010 + angle_coeff @angle:c-cc-cl harmonic 72.591 116.380 # CORR_SOURCE5 50 1.2099 + angle_coeff @angle:cc-cc-n2 harmonic 87.356 122.210 # CORR_SOURCE5 37 1.6493 + angle_coeff @angle:cc-cc-n harmonic 85.753 119.890 # SOURCE3 36 0.2095 + angle_coeff @angle:cc-cc-na harmonic 86.536 117.770 # SOURCE3_SOURCE5 865 1.5665 + angle_coeff @angle:cc-cc-nc harmonic 85.332 121.980 # CORR_SOURCE5 141 1.9633 + angle_coeff @angle:cc-cc-nd harmonic 90.306 112.560 # SOURCE3 141 4.2871 + angle_coeff @angle:cc-cc-nh harmonic 86.018 119.720 # CORR_SOURCE5 348 1.7785 + angle_coeff @angle:cc-cc-oh harmonic 86.201 121.270 # CORR_SOURCE5 11 2.2744 + angle_coeff @angle:cc-cc-os harmonic 87.213 117.340 # CORR_SOURCE5 217 1.9304 + angle_coeff @angle:cc-cc-pd harmonic 84.517 115.360 # SOURCE3 84 + angle_coeff @angle:cc-cc-ss harmonic 63.877 120.210 # CORR_SOURCE5 52 2.1160 + angle_coeff @angle:cc-cc-sy harmonic 61.106 128.250 # SOURCE4_SOURCE5 20 0.9014 + angle_coeff @angle:c-c-cd harmonic 66.020 111.670 # SOURCE3 4 5.5146 + angle_coeff @angle:cd-cc-cd harmonic 70.027 120.080 # CORR_SOURCE5 119 1.6139 + angle_coeff @angle:cd-cc-ce harmonic 65.759 128.050 # CORR_SOURCE5 350 2.4628 + angle_coeff @angle:cd-cc-cl harmonic 71.687 123.410 # CORR_SOURCE5 115 2.1217 + angle_coeff @angle:cd-cc-f harmonic 89.570 121.190 # SOURCE4_SOURCE5 82 0.7206 + angle_coeff @angle:cd-cc-h4 harmonic 47.759 128.480 # SOURCE3_SOURCE5 3291 2.3189 + angle_coeff @angle:cd-cc-ha harmonic 49.040 121.760 # SOURCE3_SOURCE5 4433 1.8701 + angle_coeff @angle:cd-cc-n harmonic 86.990 121.330 # SOURCE3_SOURCE5 821 1.9126 + angle_coeff @angle:cd-cc-na harmonic 92.653 106.990 # SOURCE3_SOURCE5 3003 2.3845 + angle_coeff @angle:cd-cc-nc harmonic 91.057 111.650 # CORR_SOURCE5 1656 1.8430 + angle_coeff @angle:cd-cc-nh harmonic 86.331 123.840 # CORR_SOURCE5 152 2.2360 + angle_coeff @angle:cd-cc-no harmonic 82.947 128.690 # SOURCE4_SOURCE5 314 1.4409 + angle_coeff @angle:cd-cc-oh harmonic 87.177 123.780 # CORR_SOURCE5 251 1.1988 + angle_coeff @angle:cd-cc-os harmonic 87.957 120.300 # SOURCE3 64 5.4354 + angle_coeff @angle:cd-cc-ss harmonic 66.887 111.550 # CORR_SOURCE5 1048 1.8648 + angle_coeff @angle:cd-cc-sy harmonic 62.501 124.550 # CORR_SOURCE5 56 1.7107 + angle_coeff @angle:ce-cc-na harmonic 83.371 124.350 # CORR_SOURCE5 87 1.3591 + angle_coeff @angle:ce-cc-nc harmonic 84.769 121.100 # CORR_SOURCE5 43 1.2959 + angle_coeff @angle:ce-cc-nd harmonic 85.887 121.700 # CORR_SOURCE5 58 1.4179 + angle_coeff @angle:ce-cc-os harmonic 85.796 118.760 # CORR_SOURCE5 92 1.3159 + angle_coeff @angle:ce-cc-ss harmonic 63.222 121.580 # CORR_SOURCE5 54 1.3126 + angle_coeff @angle:c-cc-f harmonic 87.759 116.980 # SOURCE4_SOURCE5 49 0.4690 + angle_coeff @angle:cg-cc-na harmonic 84.878 122.610 # SOURCE4_SOURCE5 12 0.9695 + angle_coeff @angle:cg-cc-ss harmonic 63.762 120.730 # SOURCE4_SOURCE5 27 0.9221 + angle_coeff @angle:cc-c-h4 harmonic 47.598 114.830 # SOURCE4_SOURCE5 25 0.5124 + angle_coeff @angle:c-cc-ha harmonic 47.405 116.640 # SOURCE3_SOURCE5 896 1.3075 + angle_coeff @angle:cl-cc-na harmonic 90.511 121.120 # SOURCE4_SOURCE5 37 0.7206 + angle_coeff @angle:cl-cc-nd harmonic 90.963 122.070 # CORR_SOURCE5 19 1.6973 + angle_coeff @angle:cl-cc-ss harmonic 71.934 119.850 # SOURCE4_SOURCE5 27 0.9529 + angle_coeff @angle:c-cc-n2 harmonic 85.228 123.930 # CORR_SOURCE5 6 0.0993 + angle_coeff @angle:c-cc-n harmonic 85.713 116.370 # CORR_SOURCE5 41 2.4875 + angle_coeff @angle:cc-c-n harmonic 87.145 112.700 # SOURCE3_SOURCE5 1124 1.8431 + angle_coeff @angle:c-cc-nc harmonic 83.549 123.320 # CORR_SOURCE5 27 2.2025 + angle_coeff @angle:cc-c-nd harmonic 85.602 116.240 # CORR_SOURCE5 38 1.0053 + angle_coeff @angle:c-cc-nd harmonic 85.323 121.880 # CORR_SOURCE5 54 2.0672 + angle_coeff @angle:c-cc-ne harmonic 84.503 119.880 # SOURCE4 6 0.3139 + angle_coeff @angle:cc-c-o harmonic 86.736 123.930 # SOURCE3_SOURCE5 3463 2.3073 + angle_coeff @angle:c-cc-oh harmonic 87.608 113.660 # CORR_SOURCE5 190 1.6462 + angle_coeff @angle:cc-c-oh harmonic 87.815 112.840 # CORR_SOURCE5 184 0.7264 + angle_coeff @angle:c-cc-os harmonic 85.149 119.260 # CORR_SOURCE5 104 2.4145 + angle_coeff @angle:cc-c-os harmonic 87.108 114.200 # SOURCE3_SOURCE5 427 2.2749 + angle_coeff @angle:cc-c-s harmonic 64.011 126.280 # SOURCE4_SOURCE5 69 1.9867 + angle_coeff @angle:cc-c-ss harmonic 64.406 112.400 # SOURCE4_SOURCE5 42 0.9902 + angle_coeff @angle:cx-cc-nd harmonic 83.147 127.820 # SOURCE4_SOURCE5 27 1.6288 + angle_coeff @angle:cx-cc-os harmonic 85.414 118.070 # SOURCE4_SOURCE5 23 0.0923 + angle_coeff @angle:cd-c-cd harmonic 66.696 115.840 # CORR_SOURCE5 115 1.4659 + angle_coeff @angle:cd-c-cx harmonic 65.553 117.430 # SOURCE4_SOURCE5 37 0.1506 + angle_coeff @angle:cd-c-n harmonic 87.145 112.700 # SOURCE3_SOURCE5 1124 1.8431 + angle_coeff @angle:cd-c-nc harmonic 85.602 116.240 # CORR_SOURCE5 38 1.0053 + angle_coeff @angle:cd-c-nd harmonic 86.534 113.750 # SOURCE4_SOURCE5 28 0.0860 + angle_coeff @angle:cd-c-o harmonic 86.736 123.930 # SOURCE3_SOURCE5 3463 2.3073 + angle_coeff @angle:cd-c-oh harmonic 87.815 112.840 # CORR_SOURCE5 184 0.7264 + angle_coeff @angle:cd-c-os harmonic 87.108 114.200 # SOURCE3_SOURCE5 427 2.2749 + angle_coeff @angle:ce-c-ce harmonic 66.032 115.820 # CORR_SOURCE5 103 0.7143 + angle_coeff @angle:ce-c-cf harmonic 65.875 116.370 # SOURCE4_SOURCE5 31 1.3157 + angle_coeff @angle:ce-c-cx harmonic 65.246 117.390 # SOURCE4_SOURCE5 19 0.7227 + angle_coeff @angle:ce-c-h4 harmonic 47.181 114.890 # SOURCE4_SOURCE5 113 0.4718 + angle_coeff @angle:ce-c-ha harmonic 47.181 115.220 # SOURCE3 7 2.4188 + angle_coeff @angle:ce-c-n harmonic 85.680 115.220 # CORR_SOURCE5 38 1.1173 + angle_coeff @angle:ce-c-o harmonic 86.348 123.200 # SOURCE3_SOURCE5 2306 2.0617 + angle_coeff @angle:ce-c-oh harmonic 86.976 113.620 # CORR_SOURCE5 273 1.4501 + angle_coeff @angle:ce-c-os harmonic 87.846 110.930 # CORR_SOURCE5 445 1.6899 + angle_coeff @angle:ce-c-s harmonic 64.731 122.630 # SOURCE3_SOURCE5 11 1.3034 + angle_coeff @angle:ce-c-ss harmonic 64.794 110.490 # SOURCE4_SOURCE5 13 0.5852 + angle_coeff @angle:cf-c-cf harmonic 66.032 115.820 # CORR_SOURCE5 103 0.7143 + angle_coeff @angle:cf-c-ha harmonic 47.181 115.220 # SOURCE3 7 + angle_coeff @angle:cf-c-n harmonic 85.680 115.220 # CORR_SOURCE5 38 1.1173 + angle_coeff @angle:cf-c-o harmonic 86.348 123.200 # SOURCE3_SOURCE5 2306 2.0617 + angle_coeff @angle:cf-c-oh harmonic 86.976 113.620 # CORR_SOURCE5 273 1.4501 + angle_coeff @angle:cf-c-os harmonic 87.846 110.930 # CORR_SOURCE5 445 1.6899 + angle_coeff @angle:cf-c-s harmonic 64.731 122.630 # SOURCE3_SOURCE5 11 1.3034 + angle_coeff @angle:cg-c-cg harmonic 67.584 115.380 # SOURCE3 1 + angle_coeff @angle:cg-c-ha harmonic 48.322 113.900 # SOURCE2 1 + angle_coeff @angle:cg-c-o harmonic 88.213 121.780 # SOURCE3_SOURCE5 13 0.8393 + angle_coeff @angle:c-c-h4 harmonic 45.243 115.800 # SOURCE4_SOURCE5 17 0.7492 + angle_coeff @angle:h4-cc-n harmonic 62.742 115.690 # SOURCE3_SOURCE5 425 0.9142 + angle_coeff @angle:h4-cc-na harmonic 61.487 120.530 # SOURCE3_SOURCE5 1801 1.3882 + angle_coeff @angle:h4-cc-nc harmonic 61.716 121.140 # SOURCE3_SOURCE5 574 0.5658 + angle_coeff @angle:h4-cc-nd harmonic 64.296 118.470 # SOURCE3_SOURCE5 435 1.3360 + angle_coeff @angle:h4-cc-os harmonic 63.640 114.900 # SOURCE3_SOURCE5 456 0.8638 + angle_coeff @angle:h4-cc-ss harmonic 42.456 119.970 # SOURCE3_SOURCE5 496 0.7119 + angle_coeff @angle:h5-cc-n harmonic 62.737 115.700 # CORR_SOURCE5 41 0.7665 + angle_coeff @angle:h5-cc-na harmonic 61.226 121.550 # SOURCE3_SOURCE5 1138 0.7136 + angle_coeff @angle:h5-cc-nc harmonic 61.265 122.920 # SOURCE3_SOURCE5 136 0.3532 + angle_coeff @angle:h5-cc-nd harmonic 62.461 125.520 # SOURCE3_SOURCE5 1309 0.7276 + angle_coeff @angle:h5-cc-os harmonic 63.110 116.830 # SOURCE3_SOURCE5 42 1.3051 + angle_coeff @angle:h5-cc-ss harmonic 42.272 121.020 # SOURCE3_SOURCE5 46 0.6462 + angle_coeff @angle:c-c-ha harmonic 45.358 115.430 # SOURCE2 3 0.6549 + angle_coeff @angle:ha-cc-na harmonic 61.218 121.500 # SOURCE2 1 + angle_coeff @angle:ha-cc-nc harmonic 62.898 116.540 # SOURCE3 5 1.4482 + angle_coeff @angle:ha-cc-nd harmonic 64.154 118.880 # SOURCE3 20 2.8923 + angle_coeff @angle:ha-cc-os harmonic 64.764 110.860 # SOURCE3 7 1.3846 + angle_coeff @angle:ha-cc-pd harmonic 54.856 121.760 # SOURCE3 84 + angle_coeff @angle:ha-cc-ss harmonic 42.168 121.640 # SOURCE2 5 1.3276 + angle_coeff @angle:ch-c-ch harmonic 67.584 115.380 # SOURCE3 1 + angle_coeff @angle:ch-c-ha harmonic 48.322 113.900 # SOURCE2 1 + angle_coeff @angle:ch-c-o harmonic 88.213 121.780 # SOURCE3_SOURCE5 13 0.8393 + angle_coeff @angle:cl-c-cl harmonic 80.720 111.300 # SOURCE2 1 + angle_coeff @angle:cl-c-f harmonic 93.155 112.000 # SOURCE2 1 + angle_coeff @angle:cl-c-ha harmonic 48.221 109.900 # SOURCE2 1 + angle_coeff @angle:cl-c-o harmonic 89.044 120.690 # SOURCE3_SOURCE5 14 1.1076 + angle_coeff @angle:cl-c-s harmonic 69.852 127.600 # SOURCE2 1 + angle_coeff @angle:c-c-n harmonic 84.329 112.740 # SOURCE4_SOURCE5 157 2.1770 + angle_coeff @angle:na-cc-nc harmonic 108.812 121.950 # CORR_SOURCE5 321 1.6221 + angle_coeff @angle:na-cc-nd harmonic 115.504 112.220 # SOURCE3_SOURCE5 2726 1.5103 + angle_coeff @angle:na-cc-no harmonic 105.313 124.590 # SOURCE4_SOURCE5 162 0.8093 + angle_coeff @angle:na-cc-oh harmonic 111.744 117.480 # SOURCE4_SOURCE5 39 0.9806 + angle_coeff @angle:na-cc-sx harmonic 79.683 117.020 # SOURCE4_SOURCE5 32 0.3937 + angle_coeff @angle:na-cc-sy harmonic 79.507 120.460 # SOURCE4_SOURCE5 15 1.7292 + angle_coeff @angle:nc-cc-nd harmonic 114.185 115.830 # CORR_SOURCE5 309 1.2424 + angle_coeff @angle:nc-cc-nh harmonic 111.255 117.230 # CORR_SOURCE5 51 1.7463 + angle_coeff @angle:nc-cc-no harmonic 106.922 121.730 # SOURCE4_SOURCE5 17 0.8729 + angle_coeff @angle:nc-cc-ss harmonic 79.922 122.640 # SOURCE3_SOURCE5 10 1.3100 + angle_coeff @angle:nd-cc-nd harmonic 110.827 128.070 # SOURCE4_SOURCE5 17 0.2580 + angle_coeff @angle:nd-cc-ne harmonic 107.796 129.010 # SOURCE4_SOURCE5 20 1.2478 + angle_coeff @angle:nd-cc-nh harmonic 111.697 120.650 # SOURCE3_SOURCE5 554 1.6769 + angle_coeff @angle:nd-cc-no harmonic 108.240 122.750 # SOURCE4_SOURCE5 80 0.3006 + angle_coeff @angle:nd-cc-oh harmonic 112.660 121.120 # CORR_SOURCE5 31 1.3923 + angle_coeff @angle:nd-cc-os harmonic 114.076 116.740 # CORR_SOURCE5 156 2.0183 + angle_coeff @angle:nd-cc-sh harmonic 79.198 124.970 # SOURCE4_SOURCE5 18 0.8493 + angle_coeff @angle:nd-cc-ss harmonic 83.264 114.510 # SOURCE3 8 0.3449 + angle_coeff @angle:nd-cc-sx harmonic 76.768 127.740 # SOURCE4_SOURCE5 33 0.6804 + angle_coeff @angle:nd-cc-sy harmonic 79.255 123.030 # SOURCE4_SOURCE5 33 1.1587 + angle_coeff @angle:ne-cc-ss harmonic 81.707 117.030 # SOURCE4_SOURCE5 17 0.2106 + angle_coeff @angle:nh-cc-nh harmonic 111.696 115.960 # SOURCE3 1 + angle_coeff @angle:nh-cc-os harmonic 111.815 116.680 # CORR_SOURCE5 36 0.7439 + angle_coeff @angle:nh-cc-ss harmonic 80.147 121.810 # CORR_SOURCE5 128 1.0728 + angle_coeff @angle:n-cc-n2 harmonic 112.932 119.420 # SOURCE4_SOURCE5 28 1.2985 + angle_coeff @angle:n-cc-na harmonic 108.295 122.120 # CORR_SOURCE5 15 1.1276 + angle_coeff @angle:n-cc-nc harmonic 106.932 126.230 # CORR_SOURCE5 118 0.4381 + angle_coeff @angle:n-cc-nd harmonic 110.304 123.000 # CORR_SOURCE5 354 1.4352 + angle_coeff @angle:n-cc-nh harmonic 110.935 116.940 # CORR_SOURCE5 126 0.5956 + angle_coeff @angle:no-cc-os harmonic 109.068 117.550 # SOURCE4_SOURCE5 144 0.2521 + angle_coeff @angle:no-cc-ss harmonic 79.693 121.060 # SOURCE4_SOURCE5 33 0.2051 + angle_coeff @angle:n-cc-ss harmonic 79.713 122.880 # CORR_SOURCE5 82 1.5666 + angle_coeff @angle:c-c-o harmonic 84.325 120.850 # SOURCE4_SOURCE5 712 2.3365 + angle_coeff @angle:c-c-oh harmonic 85.170 112.070 # SOURCE3_SOURCE5 45 0.4339 + angle_coeff @angle:c-c-os harmonic 85.272 111.410 # SOURCE4_SOURCE5 34 0.4577 + angle_coeff @angle:os-cc-ss harmonic 81.124 119.280 # SOURCE3_SOURCE5 10 1.6753 + angle_coeff @angle:ss-cc-ss harmonic 63.639 121.370 # CORR 22 + angle_coeff @angle:ss-cc-sy harmonic 63.048 121.700 # CORR_SOURCE5 43 0.4842 + angle_coeff @angle:cx-c-cx harmonic 87.506 64.600 # SOURCE2 1 + angle_coeff @angle:cx-c-n harmonic 85.409 114.530 # SOURCE4_SOURCE5 60 1.3306 + angle_coeff @angle:cx-c-o harmonic 85.839 122.750 # SOURCE4_SOURCE5 366 2.2300 + angle_coeff @angle:cx-c-oh harmonic 86.840 112.520 # SOURCE4_SOURCE5 43 1.3576 + angle_coeff @angle:cx-c-os harmonic 87.109 111.390 # SOURCE4_SOURCE5 64 2.0118 + angle_coeff @angle:cy-c-cy harmonic 70.855 91.910 # SOURCE2_SOURCE5 12 0.9858 + angle_coeff @angle:cy-c-n harmonic 93.471 91.560 # SOURCE4_SOURCE5 619 0.5374 + angle_coeff @angle:cy-c-o harmonic 79.625 135.160 # SOURCE4_SOURCE5 665 1.3860 + angle_coeff @angle:cy-c-oh harmonic 85.029 112.180 # SOURCE4_SOURCE5 17 0.7869 + angle_coeff @angle:cy-c-os harmonic 92.339 94.790 # SOURCE4_SOURCE5 25 0.5353 + angle_coeff @angle:c2-cd-c3 harmonic 65.262 126.110 # SOURCE3 2 + angle_coeff @angle:c2-cd-ca harmonic 66.952 124.420 # CORR_SOURCE5 25 1.8245 + angle_coeff @angle:c2-cd-cc harmonic 71.286 117.020 # SOURCE3 2 + angle_coeff @angle:c2-cd-cd harmonic 68.308 122.190 # CORR_SOURCE5 46 2.3853 + angle_coeff @angle:c2-cd-ha harmonic 49.231 122.720 # SOURCE3 2 + angle_coeff @angle:c2-cd-n harmonic 86.150 124.910 # SOURCE3_SOURCE5 5 1.6803 + angle_coeff @angle:c2-cd-os harmonic 87.991 121.420 # CORR_SOURCE5 24 0.9570 + angle_coeff @angle:c3-cd-ca harmonic 63.318 126.520 # CORR_SOURCE5 370 1.8946 + angle_coeff @angle:c3-cd-cc harmonic 66.802 119.450 # SOURCE3 35 8.2040 + angle_coeff @angle:c3-cd-cd harmonic 66.709 115.970 # SOURCE3 4 3.0507 + angle_coeff @angle:c3-cd-ce harmonic 67.395 117.840 # CORR 2 + angle_coeff @angle:c3-cd-ha harmonic 45.517 121.520 # SOURCE3 32 3.2091 + angle_coeff @angle:c3-cd-n2 harmonic 83.336 125.690 # CORR_SOURCE5 12 1.9935 + angle_coeff @angle:c3-cd-n harmonic 83.558 119.190 # CORR_SOURCE5 107 2.1078 + angle_coeff @angle:c3-cd-na harmonic 82.356 122.730 # CORR_SOURCE5 961 1.6482 + angle_coeff @angle:c3-cd-nc harmonic 83.886 122.410 # CORR_SOURCE5 653 1.6992 + angle_coeff @angle:c3-cd-nd harmonic 83.215 120.950 # CORR_SOURCE5 456 0.8756 + angle_coeff @angle:c3-cd-os harmonic 84.855 116.800 # CORR_SOURCE5 306 0.8990 + angle_coeff @angle:c3-cd-ss harmonic 62.656 121.530 # CORR_SOURCE5 270 1.0948 + angle_coeff @angle:ca-cd-cc harmonic 69.802 113.510 # SOURCE3 26 7.4229 + angle_coeff @angle:ca-cd-cd harmonic 69.336 111.040 # SOURCE3 9 7.9455 + angle_coeff @angle:ca-cd-ce harmonic 66.694 124.900 # SOURCE4_SOURCE5 41 1.7178 + angle_coeff @angle:ca-cd-h4 harmonic 45.368 129.250 # SOURCE3_SOURCE5 54 1.5632 + angle_coeff @angle:ca-cd-ha harmonic 46.300 124.040 # SOURCE3 34 3.6691 + angle_coeff @angle:ca-cd-n harmonic 85.642 117.670 # CORR 18 + angle_coeff @angle:ca-cd-na harmonic 83.626 123.450 # SOURCE4 39 1.9138 + angle_coeff @angle:ca-cd-nc harmonic 85.294 123.240 # CORR_SOURCE5 246 2.3557 + angle_coeff @angle:ca-cd-nd harmonic 84.897 120.590 # CORR_SOURCE5 224 1.0853 + angle_coeff @angle:ca-cd-oh harmonic 86.577 117.550 # CORR_SOURCE5 35 1.9318 + angle_coeff @angle:ca-cd-os harmonic 87.229 114.750 # CORR_SOURCE5 247 2.0579 + angle_coeff @angle:ca-cd-ss harmonic 63.408 120.800 # CORR_SOURCE5 80 2.1212 + angle_coeff @angle:c-cd-c2 harmonic 67.513 121.170 # CORR_SOURCE5 28 1.6484 + angle_coeff @angle:c-cd-c3 harmonic 65.378 117.760 # CORR_SOURCE5 566 1.9588 + angle_coeff @angle:c-cd-c harmonic 65.240 121.070 # CORR_SOURCE5 128 0.8902 + angle_coeff @angle:c-cd-ca harmonic 65.005 122.950 # SOURCE3 1 + angle_coeff @angle:c-cd-cc harmonic 67.187 121.350 # CORR_SOURCE5 3554 2.2084 + angle_coeff @angle:cc-cd-cc harmonic 70.027 120.080 # CORR_SOURCE5 119 1.6139 + angle_coeff @angle:cc-cd-cd harmonic 70.348 114.190 # SOURCE3 517 6.5960 + angle_coeff @angle:cc-cd-cf harmonic 65.759 128.050 # CORR_SOURCE5 350 2.4628 + angle_coeff @angle:cc-cd-ch harmonic 67.080 125.790 # SOURCE4_SOURCE5 84 1.6445 + angle_coeff @angle:cc-cd-cl harmonic 71.687 123.410 # CORR_SOURCE5 115 2.1217 + angle_coeff @angle:cc-cd-cy harmonic 65.987 122.050 # SOURCE4_SOURCE5 22 0.8483 + angle_coeff @angle:c-cd-cd harmonic 65.674 122.690 # SOURCE3 2 + angle_coeff @angle:c-cd-cf harmonic 65.406 121.570 # CORR_SOURCE5 29 1.1305 + angle_coeff @angle:cc-cd-h4 harmonic 47.759 128.480 # SOURCE3_SOURCE5 3291 2.3189 + angle_coeff @angle:cc-cd-ha harmonic 49.040 121.760 # SOURCE3_SOURCE5 4433 1.8701 + angle_coeff @angle:c-cd-cl harmonic 72.591 116.380 # CORR_SOURCE5 50 1.2099 + angle_coeff @angle:cc-cd-n harmonic 86.990 121.330 # SOURCE3_SOURCE5 821 1.9126 + angle_coeff @angle:cc-cd-na harmonic 92.653 106.990 # SOURCE3_SOURCE5 3003 2.3845 + angle_coeff @angle:cc-cd-nc harmonic 88.069 123.820 # SOURCE4_SOURCE5 28 0.3678 + angle_coeff @angle:cc-cd-nd harmonic 91.057 111.650 # CORR_SOURCE5 1656 1.8430 + angle_coeff @angle:cc-cd-nh harmonic 86.331 123.840 # CORR_SOURCE5 152 2.2360 + angle_coeff @angle:cc-cd-oh harmonic 87.177 123.780 # CORR_SOURCE5 251 1.1988 + angle_coeff @angle:cc-cd-os harmonic 87.957 120.300 # SOURCE3 64 5.4354 + angle_coeff @angle:cc-cd-ss harmonic 66.887 111.550 # CORR_SOURCE5 1048 1.8648 + angle_coeff @angle:cc-cd-sy harmonic 62.501 124.550 # CORR_SOURCE5 56 1.7107 + angle_coeff @angle:cd-cd-cd harmonic 70.129 110.700 # SOURCE3 54 3.4091 + angle_coeff @angle:cd-cd-ce harmonic 68.022 122.720 # CORR_SOURCE5 66 1.9701 + angle_coeff @angle:cd-cd-cf harmonic 64.853 127.060 # CORR_SOURCE5 61 2.3233 + angle_coeff @angle:cd-cd-ch harmonic 65.805 125.910 # CORR_SOURCE5 41 1.1646 + angle_coeff @angle:cd-cd-cy harmonic 64.938 122.040 # SOURCE4_SOURCE5 13 0.6868 + angle_coeff @angle:cd-cd-h4 harmonic 46.348 127.960 # SOURCE3_SOURCE5 391 2.1732 + angle_coeff @angle:cd-cd-ha harmonic 47.634 121.070 # CORR_SOURCE5 2414 2.2010 + angle_coeff @angle:cd-cd-n2 harmonic 87.356 122.210 # CORR_SOURCE5 37 1.6493 + angle_coeff @angle:cd-cd-n harmonic 85.753 119.890 # SOURCE3 36 0.2095 + angle_coeff @angle:cd-cd-na harmonic 86.536 117.770 # SOURCE3_SOURCE5 832 1.6037 + angle_coeff @angle:cd-cd-nc harmonic 90.306 112.560 # SOURCE3 141 4.2871 + angle_coeff @angle:cd-cd-nd harmonic 85.332 121.980 # CORR_SOURCE5 141 1.9633 + angle_coeff @angle:cd-cd-nh harmonic 86.018 119.720 # CORR_SOURCE5 348 1.7785 + angle_coeff @angle:cd-cd-oh harmonic 86.201 121.270 # CORR_SOURCE5 11 2.2744 + angle_coeff @angle:cd-cd-os harmonic 87.213 117.340 # CORR_SOURCE5 217 1.9304 + angle_coeff @angle:cd-cd-pc harmonic 84.517 115.360 # SOURCE3 84 3.2889 + angle_coeff @angle:cd-cd-ss harmonic 63.877 120.210 # CORR_SOURCE5 52 2.1160 + angle_coeff @angle:ce-cd-nd harmonic 86.641 123.980 # SOURCE4_SOURCE5 10 2.4097 + angle_coeff @angle:cf-cd-na harmonic 83.371 124.350 # CORR_SOURCE5 87 1.3591 + angle_coeff @angle:cf-cd-nc harmonic 85.887 121.700 # CORR_SOURCE5 58 1.4179 + angle_coeff @angle:cf-cd-nd harmonic 84.769 121.100 # CORR_SOURCE5 43 1.2959 + angle_coeff @angle:cf-cd-os harmonic 85.796 118.760 # CORR_SOURCE5 92 1.3159 + angle_coeff @angle:cf-cd-ss harmonic 63.222 121.580 # CORR_SOURCE5 54 1.3126 + angle_coeff @angle:c-cd-h4 harmonic 47.105 118.190 # SOURCE4_SOURCE5 16 0.2226 + angle_coeff @angle:c-cd-ha harmonic 47.405 116.640 # SOURCE3_SOURCE5 896 1.3075 + angle_coeff @angle:cl-cd-nc harmonic 90.963 122.070 # CORR_SOURCE5 19 1.6973 + angle_coeff @angle:c-cd-n2 harmonic 85.228 123.930 # CORR_SOURCE5 6 0.0993 + angle_coeff @angle:c-cd-n harmonic 85.713 116.370 # CORR_SOURCE5 41 2.4875 + angle_coeff @angle:c-cd-nc harmonic 85.323 121.880 # CORR_SOURCE5 54 2.0672 + angle_coeff @angle:c-cd-nd harmonic 83.549 123.320 # CORR_SOURCE5 27 2.2025 + angle_coeff @angle:c-cd-oh harmonic 87.608 113.660 # CORR_SOURCE5 190 1.6462 + angle_coeff @angle:c-cd-os harmonic 85.149 119.260 # CORR_SOURCE5 104 2.4145 + angle_coeff @angle:h4-cd-n harmonic 62.742 115.690 # SOURCE3_SOURCE5 425 0.9142 + angle_coeff @angle:h4-cd-na harmonic 61.487 120.530 # SOURCE3_SOURCE5 1801 1.3882 + angle_coeff @angle:h4-cd-nc harmonic 64.296 118.470 # SOURCE3_SOURCE5 435 1.3360 + angle_coeff @angle:h4-cd-nd harmonic 61.716 121.140 # SOURCE3_SOURCE5 574 0.5658 + angle_coeff @angle:h4-cd-os harmonic 63.640 114.900 # SOURCE3_SOURCE5 456 0.8638 + angle_coeff @angle:h4-cd-ss harmonic 42.456 119.970 # SOURCE3_SOURCE5 496 0.7119 + angle_coeff @angle:h5-cd-n harmonic 62.738 115.700 # CORR_SOURCE5 41 0.7665 + angle_coeff @angle:h5-cd-na harmonic 61.227 121.550 # SOURCE3_SOURCE5 1138 0.7136 + angle_coeff @angle:h5-cd-nc harmonic 62.462 125.520 # SOURCE3_SOURCE5 1309 0.7276 + angle_coeff @angle:h5-cd-nd harmonic 61.266 122.920 # SOURCE3_SOURCE5 136 0.3532 + angle_coeff @angle:h5-cd-os harmonic 63.111 116.830 # SOURCE3_SOURCE5 42 1.3051 + angle_coeff @angle:h5-cd-ss harmonic 42.271 121.020 # SOURCE3_SOURCE5 46 0.6462 + angle_coeff @angle:ha-cd-na harmonic 61.218 121.500 # SOURCE2 1 + angle_coeff @angle:ha-cd-nc harmonic 64.154 118.880 # SOURCE3 20 2.8923 + angle_coeff @angle:ha-cd-nd harmonic 62.898 116.540 # SOURCE3 5 1.4482 + angle_coeff @angle:ha-cd-os harmonic 64.764 110.860 # SOURCE3 7 1.3846 + angle_coeff @angle:ha-cd-pc harmonic 54.856 121.760 # SOURCE3 84 2.2216 + angle_coeff @angle:ha-cd-ss harmonic 42.168 121.640 # SOURCE2 5 + angle_coeff @angle:na-cd-nc harmonic 115.504 112.220 # SOURCE3_SOURCE5 2726 1.5103 + angle_coeff @angle:na-cd-nd harmonic 108.812 121.950 # CORR_SOURCE5 321 1.6221 + angle_coeff @angle:na-cd-nh harmonic 110.794 117.280 # SOURCE4_SOURCE5 100 1.6359 + angle_coeff @angle:na-cd-ss harmonic 83.703 111.460 # SOURCE4 20 0.8600 + angle_coeff @angle:nc-cd-nd harmonic 114.185 115.830 # CORR_SOURCE5 309 1.2424 + angle_coeff @angle:nc-cd-nh harmonic 111.697 120.650 # SOURCE3_SOURCE5 554 1.6769 + angle_coeff @angle:nc-cd-oh harmonic 112.660 121.120 # CORR_SOURCE5 31 1.3923 + angle_coeff @angle:nc-cd-os harmonic 114.076 116.740 # CORR_SOURCE5 156 2.0183 + angle_coeff @angle:nc-cd-ss harmonic 83.264 114.510 # SOURCE3 8 0.3449 + angle_coeff @angle:nd-cd-nd harmonic 107.603 125.700 # SOURCE4_SOURCE5 31 0.5900 + angle_coeff @angle:nd-cd-nh harmonic 111.255 117.230 # CORR_SOURCE5 51 1.7463 + angle_coeff @angle:nd-cd-ss harmonic 79.922 122.640 # SOURCE3_SOURCE5 10 1.3100 + angle_coeff @angle:nh-cd-nh harmonic 111.696 115.960 # SOURCE3 1 + angle_coeff @angle:nh-cd-os harmonic 111.815 116.680 # CORR_SOURCE5 36 0.7439 + angle_coeff @angle:nh-cd-ss harmonic 80.147 121.810 # CORR_SOURCE5 128 1.0728 + angle_coeff @angle:n-cd-na harmonic 108.295 122.120 # CORR_SOURCE5 15 1.1276 + angle_coeff @angle:n-cd-nc harmonic 110.304 123.000 # CORR_SOURCE5 354 1.4352 + angle_coeff @angle:n-cd-nd harmonic 106.932 126.230 # CORR_SOURCE5 118 0.4381 + angle_coeff @angle:n-cd-nh harmonic 110.935 116.940 # CORR_SOURCE5 126 0.5956 + angle_coeff @angle:n-cd-ss harmonic 79.713 122.880 # CORR_SOURCE5 82 1.5666 + angle_coeff @angle:oh-cd-os harmonic 115.442 111.610 # SOURCE4_SOURCE5 12 1.1909 + angle_coeff @angle:os-cd-ss harmonic 81.124 119.280 # SOURCE3_SOURCE5 10 1.6753 + angle_coeff @angle:ss-cd-ss harmonic 63.639 121.370 # CORR 22 + angle_coeff @angle:ss-cd-sy harmonic 63.048 121.700 # CORR_SOURCE5 43 0.4842 + angle_coeff @angle:c2-ce-c3 harmonic 66.042 122.530 # SOURCE3_SOURCE5 882 1.9288 + angle_coeff @angle:c2-ce-ca harmonic 67.362 121.780 # SOURCE3_SOURCE5 11 1.7099 + angle_coeff @angle:c2-ce-cc harmonic 67.560 123.320 # CORR_SOURCE5 132 1.9068 + angle_coeff @angle:c2-ce-ce harmonic 67.482 123.260 # SOURCE3_SOURCE5 791 1.8772 + angle_coeff @angle:c2-ce-cg harmonic 68.647 122.090 # CORR_SOURCE5 54 1.3612 + angle_coeff @angle:c2-ce-cl harmonic 72.080 119.760 # SOURCE4_SOURCE5 62 1.3986 + angle_coeff @angle:c2-ce-h4 harmonic 49.154 124.550 # SOURCE4_SOURCE5 43 1.6498 + angle_coeff @angle:c2-ce-ha harmonic 50.126 119.940 # SOURCE3_SOURCE5 1439 1.4338 + angle_coeff @angle:c2-ce-n1 harmonic 91.289 118.230 # SOURCE4_SOURCE5 18 0.9047 + angle_coeff @angle:c2-ce-n2 harmonic 88.228 128.700 # SOURCE3 1 + angle_coeff @angle:c2-ce-na harmonic 87.216 119.190 # SOURCE4_SOURCE5 10 0.8452 + angle_coeff @angle:c2-ce-ne harmonic 88.464 118.320 # SOURCE3 7 1.0468 + angle_coeff @angle:c2-ce-oh harmonic 87.984 123.700 # SOURCE4_SOURCE5 27 1.7525 + angle_coeff @angle:c2-ce-p2 harmonic 81.422 118.240 # SOURCE3 1 + angle_coeff @angle:c2-ce-pe harmonic 81.089 118.760 # SOURCE3 8 2.3984 + angle_coeff @angle:c2-ce-px harmonic 80.647 119.720 # SOURCE3 6 0.5213 + angle_coeff @angle:c2-ce-py harmonic 80.419 122.180 # SOURCE3_SOURCE5 12 1.9482 + angle_coeff @angle:c2-ce-sx harmonic 63.052 119.210 # SOURCE3_SOURCE5 14 0.9863 + angle_coeff @angle:c2-ce-sy harmonic 63.705 120.200 # SOURCE3_SOURCE5 17 1.3599 + angle_coeff @angle:c3-ce-ca harmonic 64.464 119.240 # CORR_SOURCE5 312 1.7689 + angle_coeff @angle:c3-ce-cc harmonic 65.246 118.030 # CORR_SOURCE5 77 1.5840 + angle_coeff @angle:c3-ce-ce harmonic 65.430 117.120 # CORR_SOURCE5 524 1.4790 + angle_coeff @angle:c3-ce-cf harmonic 65.999 122.380 # CORR_SOURCE5 490 2.0752 + angle_coeff @angle:c3-ce-cg harmonic 66.008 117.220 # SOURCE4_SOURCE5 34 1.7153 + angle_coeff @angle:c3-ce-n2 harmonic 83.839 122.730 # CORR_SOURCE5 149 1.8752 + angle_coeff @angle:c3-ce-nf harmonic 84.370 120.680 # SOURCE4_SOURCE5 13 2.1196 + angle_coeff @angle:c3-ce-nh harmonic 82.726 119.560 # SOURCE4_SOURCE5 10 1.0079 + angle_coeff @angle:ca-ce-ca harmonic 65.741 117.830 # CORR_SOURCE5 210 0.9675 + angle_coeff @angle:ca-ce-cc harmonic 66.149 118.130 # CORR_SOURCE5 30 0.7112 + angle_coeff @angle:ca-ce-ce harmonic 65.684 119.540 # SOURCE4_SOURCE5 32 1.9209 + angle_coeff @angle:ca-ce-cf harmonic 65.738 127.520 # CORR_SOURCE5 599 1.6916 + angle_coeff @angle:ca-ce-cl harmonic 72.181 114.590 # SOURCE4_SOURCE5 14 1.1195 + angle_coeff @angle:ca-ce-h4 harmonic 47.047 116.990 # SOURCE4_SOURCE5 255 1.0051 + angle_coeff @angle:ca-ce-ha harmonic 47.444 115.130 # CORR_SOURCE5 720 0.9389 + angle_coeff @angle:ca-ce-n2 harmonic 86.084 120.720 # SOURCE3 1 + angle_coeff @angle:ca-ce-nf harmonic 85.534 121.710 # CORR_SOURCE5 49 2.1313 + angle_coeff @angle:ca-ce-nh harmonic 85.466 115.580 # SOURCE4_SOURCE5 240 1.0372 + angle_coeff @angle:ca-ce-oh harmonic 86.291 116.100 # CORR_SOURCE5 15 0.6417 + angle_coeff @angle:ca-ce-os harmonic 85.838 115.910 # SOURCE4_SOURCE5 25 1.4247 + angle_coeff @angle:ca-ce-ss harmonic 63.378 117.520 # SOURCE4_SOURCE5 14 1.2435 + angle_coeff @angle:c-ce-c2 harmonic 67.566 120.420 # SOURCE3 13 1.8877 + angle_coeff @angle:c-ce-c3 harmonic 64.889 117.220 # CORR_SOURCE5 558 2.2754 + angle_coeff @angle:c-ce-c harmonic 64.277 122.230 # CORR_SOURCE5 52 2.1518 + angle_coeff @angle:c-ce-ca harmonic 65.478 118.280 # SOURCE4_SOURCE5 25 1.6999 + angle_coeff @angle:cc-ce-cd harmonic 65.259 130.610 # SOURCE4_SOURCE5 24 1.1422 + angle_coeff @angle:cc-ce-cf harmonic 66.704 126.140 # CORR_SOURCE5 122 1.8142 + angle_coeff @angle:c-ce-cd harmonic 67.092 120.770 # CORR_SOURCE5 15 1.8896 + angle_coeff @angle:c-ce-ce harmonic 65.150 120.980 # SOURCE4_SOURCE5 53 2.2319 + angle_coeff @angle:c-ce-cf harmonic 65.856 126.410 # SOURCE3 2 5.7847 + angle_coeff @angle:c-ce-cg harmonic 66.500 118.420 # SOURCE4_SOURCE5 49 1.0600 + angle_coeff @angle:cc-ce-h4 harmonic 47.935 115.680 # SOURCE4_SOURCE5 77 0.8454 + angle_coeff @angle:cc-ce-ha harmonic 48.006 115.440 # CORR_SOURCE5 179 0.9381 + angle_coeff @angle:c-ce-cl harmonic 71.821 115.470 # SOURCE4_SOURCE5 25 1.2041 + angle_coeff @angle:cc-ce-n2 harmonic 86.868 120.960 # CORR_SOURCE5 102 2.2421 + angle_coeff @angle:cc-ce-nh harmonic 85.299 118.050 # SOURCE4_SOURCE5 21 1.8052 + angle_coeff @angle:c-ce-cy harmonic 74.704 88.440 # SOURCE4_SOURCE5 53 0.9126 + angle_coeff @angle:cd-ce-ce harmonic 66.791 124.350 # CORR_SOURCE5 18 1.4583 + angle_coeff @angle:cd-ce-ha harmonic 50.638 114.950 # CORR_SOURCE5 95 1.4175 + angle_coeff @angle:ce-ce-ce harmonic 65.416 122.110 # SOURCE3_SOURCE5 9 2.4680 + angle_coeff @angle:ce-ce-cf harmonic 67.119 124.240 # CORR_SOURCE5 866 1.6941 + angle_coeff @angle:ce-ce-cl harmonic 71.617 117.220 # SOURCE4_SOURCE5 35 0.8344 + angle_coeff @angle:ce-ce-h4 harmonic 47.341 118.130 # CORR_SOURCE5 44 1.1161 + angle_coeff @angle:ce-ce-ha harmonic 47.662 116.650 # SOURCE3_SOURCE5 1159 0.9686 + angle_coeff @angle:ce-ce-n1 harmonic 84.049 127.150 # CORR 4 + angle_coeff @angle:ce-ce-n2 harmonic 87.472 118.930 # CORR_SOURCE5 13 1.3210 + angle_coeff @angle:ce-ce-oh harmonic 86.685 116.850 # SOURCE4_SOURCE5 30 1.7182 + angle_coeff @angle:cf-ce-cg harmonic 68.252 123.130 # CORR_SOURCE5 115 2.1292 + angle_coeff @angle:cf-ce-cy harmonic 62.247 137.580 # SOURCE4_SOURCE5 31 0.9919 + angle_coeff @angle:cf-ce-h4 harmonic 49.339 122.950 # SOURCE4_SOURCE5 23 1.1580 + angle_coeff @angle:cf-ce-ha harmonic 50.352 118.220 # CORR_SOURCE5 1522 1.3445 + angle_coeff @angle:cf-ce-n1 harmonic 90.464 119.940 # SOURCE4_SOURCE5 13 1.8896 + angle_coeff @angle:cf-ce-n harmonic 91.197 108.390 # CORR_SOURCE5 86 1.0066 + angle_coeff @angle:cf-ce-nh harmonic 87.337 121.380 # SOURCE4_SOURCE5 39 1.7667 + angle_coeff @angle:cf-ce-oh harmonic 88.551 121.690 # CORR_SOURCE5 37 1.2824 + angle_coeff @angle:cg-ce-cg harmonic 68.393 116.520 # CORR_SOURCE5 35 1.1031 + angle_coeff @angle:cg-ce-ha harmonic 48.557 116.460 # CORR_SOURCE5 58 0.6523 + angle_coeff @angle:cg-ce-n1 harmonic 87.835 119.500 # CORR 2 + angle_coeff @angle:cg-ce-n2 harmonic 87.851 121.140 # SOURCE4_SOURCE5 14 0.8974 + angle_coeff @angle:c-ce-ha harmonic 47.000 116.460 # SOURCE3_SOURCE5 1028 1.3091 + angle_coeff @angle:c-ce-n harmonic 83.338 118.450 # CORR_SOURCE5 213 1.4857 + angle_coeff @angle:c-ce-nh harmonic 85.341 115.360 # CORR_SOURCE5 28 2.1980 + angle_coeff @angle:c-ce-oh harmonic 86.196 115.760 # SOURCE4_SOURCE5 20 2.0254 + angle_coeff @angle:c-ce-os harmonic 86.086 114.670 # SOURCE4_SOURCE5 47 2.1291 + angle_coeff @angle:h4-ce-n1 harmonic 64.863 116.640 # SOURCE4_SOURCE5 19 0.4343 + angle_coeff @angle:h4-ce-n2 harmonic 64.393 121.480 # CORR_SOURCE5 257 1.1842 + angle_coeff @angle:h4-ce-ne harmonic 62.153 115.650 # SOURCE4_SOURCE5 19 1.8165 + angle_coeff @angle:ha-ce-n1 harmonic 65.106 115.960 # CORR 4 + angle_coeff @angle:ha-ce-n2 harmonic 64.979 119.510 # SOURCE3 2 0.4623 + angle_coeff @angle:ha-ce-ne harmonic 61.414 118.590 # SOURCE3 5 1.1113 + angle_coeff @angle:ha-ce-nh harmonic 62.516 114.990 # CORR 2 + angle_coeff @angle:ha-ce-p2 harmonic 52.606 120.110 # SOURCE3 1 + angle_coeff @angle:ha-ce-pe harmonic 52.651 119.330 # SOURCE3 6 0.8966 + angle_coeff @angle:ha-ce-px harmonic 52.873 117.900 # SOURCE3 6 0.1809 + angle_coeff @angle:ha-ce-py harmonic 53.346 117.990 # SOURCE3_SOURCE5 11 0.7169 + angle_coeff @angle:ha-ce-sx harmonic 41.698 115.450 # SOURCE3 3 0.6640 + angle_coeff @angle:ha-ce-sy harmonic 42.578 114.860 # SOURCE3 3 0.4717 + angle_coeff @angle:n2-ce-nh harmonic 110.010 125.090 # CORR_SOURCE5 163 1.6803 + angle_coeff @angle:n2-ce-os harmonic 114.215 117.950 # SOURCE4_SOURCE5 19 0.3524 + angle_coeff @angle:n2-ce-ss harmonic 81.512 117.230 # SOURCE4 6 2.0518 + angle_coeff @angle:ne-ce-ne harmonic 106.467 123.870 # SOURCE3 1 + angle_coeff @angle:ne-ce-nh harmonic 111.319 113.640 # SOURCE4_SOURCE5 41 1.4024 + angle_coeff @angle:nf-ce-nh harmonic 112.342 119.270 # SOURCE4_SOURCE5 23 1.5487 + angle_coeff @angle:pe-ce-pe harmonic 97.908 129.790 # SOURCE3 1 + angle_coeff @angle:py-ce-py harmonic 108.039 108.060 # SOURCE3 1 + angle_coeff @angle:sx-ce-sx harmonic 61.727 120.320 # SOURCE3 1 + angle_coeff @angle:sy-ce-sy harmonic 62.867 119.970 # SOURCE3 1 + angle_coeff @angle:c2-cf-c3 harmonic 66.048 122.530 # SOURCE3_SOURCE5 875 1.9359 + angle_coeff @angle:c2-cf-ca harmonic 67.362 121.780 # SOURCE3_SOURCE5 5 1.1712 + angle_coeff @angle:c2-cf-cd harmonic 67.560 123.320 # CORR_SOURCE5 132 1.9068 + angle_coeff @angle:c2-cf-cf harmonic 67.482 123.260 # SOURCE3_SOURCE5 779 1.8961 + angle_coeff @angle:c2-cf-ch harmonic 68.647 122.090 # CORR_SOURCE5 54 1.3612 + angle_coeff @angle:c2-cf-ha harmonic 50.126 119.940 # SOURCE3_SOURCE5 1393 1.4017 + angle_coeff @angle:c2-cf-n2 harmonic 88.228 128.700 # SOURCE3 1 + angle_coeff @angle:c2-cf-nf harmonic 88.464 118.320 # SOURCE3 7 + angle_coeff @angle:c2-cf-p2 harmonic 81.422 118.240 # SOURCE3 1 + angle_coeff @angle:c2-cf-pf harmonic 81.089 118.760 # SOURCE3 8 + angle_coeff @angle:c2-cf-px harmonic 80.647 119.720 # SOURCE3 6 + angle_coeff @angle:c2-cf-py harmonic 80.419 122.180 # SOURCE3_SOURCE5 7 1.0992 + angle_coeff @angle:c2-cf-sx harmonic 63.052 119.210 # SOURCE3_SOURCE5 9 1.0588 + angle_coeff @angle:c2-cf-sy harmonic 63.705 120.200 # SOURCE3_SOURCE5 12 1.7015 + angle_coeff @angle:c3-cf-ca harmonic 64.468 119.240 # CORR_SOURCE5 312 1.7689 + angle_coeff @angle:c3-cf-cd harmonic 65.251 118.030 # CORR_SOURCE5 77 1.5840 + angle_coeff @angle:c3-cf-ce harmonic 66.005 122.380 # CORR_SOURCE5 490 2.0752 + angle_coeff @angle:c3-cf-cf harmonic 65.435 117.120 # CORR_SOURCE5 524 1.4790 + angle_coeff @angle:c3-cf-n2 harmonic 83.846 122.730 # CORR_SOURCE5 149 1.8752 + angle_coeff @angle:ca-cf-ca harmonic 65.741 117.830 # CORR_SOURCE5 210 0.9675 + angle_coeff @angle:ca-cf-cc harmonic 64.611 130.880 # SOURCE4_SOURCE5 41 1.2386 + angle_coeff @angle:ca-cf-cd harmonic 66.149 118.130 # CORR_SOURCE5 30 0.7112 + angle_coeff @angle:ca-cf-ce harmonic 65.738 127.520 # CORR_SOURCE5 599 1.6916 + angle_coeff @angle:ca-cf-ha harmonic 47.444 115.130 # CORR_SOURCE5 720 0.9389 + angle_coeff @angle:ca-cf-n2 harmonic 86.084 120.720 # SOURCE3 1 + angle_coeff @angle:ca-cf-ne harmonic 85.534 121.710 # CORR_SOURCE5 49 2.1313 + angle_coeff @angle:ca-cf-oh harmonic 86.291 116.100 # CORR_SOURCE5 15 0.6417 + angle_coeff @angle:c-cf-c2 harmonic 67.566 120.420 # SOURCE3 13 + angle_coeff @angle:c-cf-c3 harmonic 64.893 117.220 # CORR_SOURCE5 558 2.2754 + angle_coeff @angle:c-cf-c harmonic 64.277 122.230 # CORR_SOURCE5 52 2.1518 + angle_coeff @angle:c-cf-cc harmonic 67.092 120.770 # CORR_SOURCE5 15 1.8896 + angle_coeff @angle:cc-cf-cf harmonic 66.791 124.350 # CORR_SOURCE5 18 1.4583 + angle_coeff @angle:c-cf-cd harmonic 66.092 117.820 # SOURCE4_SOURCE5 29 1.0204 + angle_coeff @angle:c-cf-ce harmonic 65.856 126.410 # SOURCE3 2 + angle_coeff @angle:cc-cf-ha harmonic 50.638 114.950 # CORR_SOURCE5 95 1.4175 + angle_coeff @angle:cd-cf-ce harmonic 66.704 126.140 # CORR_SOURCE5 122 1.8142 + angle_coeff @angle:cd-cf-ha harmonic 48.006 115.440 # CORR_SOURCE5 179 0.9381 + angle_coeff @angle:cd-cf-n2 harmonic 86.868 120.960 # CORR_SOURCE5 102 2.2421 + angle_coeff @angle:ce-cf-cf harmonic 67.119 124.240 # CORR_SOURCE5 866 1.6941 + angle_coeff @angle:ce-cf-ch harmonic 68.252 123.130 # CORR_SOURCE5 115 2.1292 + angle_coeff @angle:ce-cf-ha harmonic 50.352 118.220 # CORR_SOURCE5 1522 1.3445 + angle_coeff @angle:ce-cf-n harmonic 91.197 108.390 # CORR_SOURCE5 86 1.0066 + angle_coeff @angle:ce-cf-oh harmonic 88.551 121.690 # CORR_SOURCE5 37 1.2824 + angle_coeff @angle:cf-cf-cf harmonic 65.416 122.110 # SOURCE3_SOURCE5 9 2.4680 + angle_coeff @angle:cf-cf-h4 harmonic 47.341 118.130 # CORR_SOURCE5 44 1.1161 + angle_coeff @angle:cf-cf-ha harmonic 47.662 116.650 # SOURCE3_SOURCE5 1159 0.9686 + angle_coeff @angle:cf-cf-n1 harmonic 84.049 127.150 # CORR 4 + angle_coeff @angle:cf-cf-n2 harmonic 87.472 118.930 # CORR_SOURCE5 13 1.3210 + angle_coeff @angle:c-cf-ha harmonic 47.000 116.460 # SOURCE3_SOURCE5 1028 1.3091 + angle_coeff @angle:ch-cf-ch harmonic 68.393 116.520 # CORR_SOURCE5 35 1.1031 + angle_coeff @angle:ch-cf-ha harmonic 48.557 116.460 # CORR_SOURCE5 58 0.6523 + angle_coeff @angle:ch-cf-n1 harmonic 87.835 119.500 # CORR 2 + angle_coeff @angle:c-cf-n2 harmonic 88.177 114.410 # SOURCE4_SOURCE5 13 1.4243 + angle_coeff @angle:c-cf-n harmonic 83.338 118.450 # CORR_SOURCE5 213 1.4857 + angle_coeff @angle:c-cf-nh harmonic 85.341 115.360 # CORR_SOURCE5 28 2.1980 + angle_coeff @angle:f-c-f harmonic 123.826 107.350 # SOURCE2 2 0.2500 + angle_coeff @angle:h4-cf-n2 harmonic 64.393 121.480 # CORR_SOURCE5 257 1.1842 + angle_coeff @angle:h4-cf-ne harmonic 64.320 120.560 # SOURCE4_SOURCE5 39 0.8435 + angle_coeff @angle:ha-cf-n1 harmonic 65.106 115.960 # CORR 4 + angle_coeff @angle:ha-cf-n2 harmonic 64.979 119.510 # SOURCE3 2 + angle_coeff @angle:ha-cf-nf harmonic 61.414 118.590 # SOURCE3 5 + angle_coeff @angle:ha-cf-nh harmonic 62.516 114.990 # CORR 2 + angle_coeff @angle:ha-cf-p2 harmonic 52.606 120.110 # SOURCE3 1 + angle_coeff @angle:ha-cf-pf harmonic 52.651 119.330 # SOURCE3 6 + angle_coeff @angle:ha-cf-px harmonic 52.873 117.900 # SOURCE3 6 + angle_coeff @angle:ha-cf-py harmonic 53.346 117.990 # SOURCE3_SOURCE5 8 0.8708 + angle_coeff @angle:ha-cf-sx harmonic 41.698 115.450 # SOURCE3 3 + angle_coeff @angle:ha-cf-sy harmonic 42.578 114.860 # SOURCE3 3 + angle_coeff @angle:n2-cf-nh harmonic 110.010 125.090 # CORR_SOURCE5 163 1.6803 + angle_coeff @angle:nf-cf-nf harmonic 106.467 123.870 # SOURCE3 1 + angle_coeff @angle:f-c-o harmonic 118.196 123.440 # SOURCE3 1 + angle_coeff @angle:pf-cf-pf harmonic 97.908 129.790 # SOURCE3 1 + angle_coeff @angle:py-cf-py harmonic 108.039 108.060 # SOURCE3 1 + angle_coeff @angle:f-c-s harmonic 84.396 124.000 # SOURCE2 1 + angle_coeff @angle:sx-cf-sx harmonic 61.727 120.320 # SOURCE3 1 + angle_coeff @angle:sy-cf-sy harmonic 62.867 119.970 # SOURCE3 1 + angle_coeff @angle:c1-cg-ca harmonic 58.572 179.570 # CORR_SOURCE5 38 0.4711 + angle_coeff @angle:c1-cg-cc harmonic 58.934 178.610 # SOURCE4_SOURCE5 13 0.3677 + angle_coeff @angle:c1-cg-ce harmonic 58.989 178.050 # CORR_SOURCE5 15 0.1905 + angle_coeff @angle:c1-cg-cg harmonic 60.378 179.670 # CORR_SOURCE5 90 0.1487 + angle_coeff @angle:c1-cg-ne harmonic 79.305 170.020 # SOURCE3 4 1.1724 + angle_coeff @angle:c1-cg-pe harmonic 75.149 173.290 # SOURCE3 11 4.9305 + angle_coeff @angle:ca-cg-ch harmonic 58.741 179.430 # CORR_SOURCE5 40 0.6103 + angle_coeff @angle:ca-cg-n1 harmonic 74.346 179.490 # CORR_SOURCE5 186 0.6659 + angle_coeff @angle:c-cg-c1 harmonic 58.113 179.140 # SOURCE3 2 + angle_coeff @angle:cc-cg-n1 harmonic 74.809 178.620 # CORR_SOURCE5 43 0.6454 + angle_coeff @angle:ce-cg-ch harmonic 59.157 177.940 # CORR 17 + angle_coeff @angle:ce-cg-n1 harmonic 74.894 177.970 # CORR_SOURCE5 184 1.2220 + angle_coeff @angle:n1-cg-ne harmonic 99.946 174.030 # CORR_SOURCE5 30 0.6173 + angle_coeff @angle:h4-c-o harmonic 66.570 120.700 # SOURCE4_SOURCE5 491 0.4811 + angle_coeff @angle:h5-c-n harmonic 63.496 112.160 # SOURCE4_SOURCE5 98 0.3632 + angle_coeff @angle:h5-c-o harmonic 65.930 123.650 # SOURCE4_SOURCE5 150 0.7654 + angle_coeff @angle:ha-c-ha harmonic 37.443 115.610 # SOURCE3 4 0.0458 + angle_coeff @angle:ha-c-i harmonic 38.168 110.580 # SOURCE3 1 + angle_coeff @angle:ha-c-n harmonic 63.490 112.370 # SOURCE3 4 0.6424 + angle_coeff @angle:ha-c-o harmonic 66.484 121.940 # SOURCE3 51 2.3235 + angle_coeff @angle:ha-c-oh harmonic 64.638 111.820 # SOURCE3 4 1.9375 + angle_coeff @angle:ha-c-os harmonic 64.813 110.340 # SOURCE3 8 1.9344 + angle_coeff @angle:ha-c-s harmonic 44.760 119.560 # SOURCE3 3 0.7586 + angle_coeff @angle:c1-ch-ca harmonic 58.522 179.570 # CORR_SOURCE5 38 0.4711 + angle_coeff @angle:c1-ch-cf harmonic 58.938 178.050 # CORR_SOURCE5 15 0.1905 + angle_coeff @angle:c1-ch-ch harmonic 60.316 179.670 # CORR_SOURCE5 90 0.1487 + angle_coeff @angle:c1-ch-nf harmonic 79.216 170.020 # SOURCE3 4 + angle_coeff @angle:c1-ch-pf harmonic 75.117 173.290 # SOURCE3 11 + angle_coeff @angle:ca-ch-cg harmonic 58.741 179.430 # CORR_SOURCE5 40 0.6103 + angle_coeff @angle:ca-ch-n1 harmonic 74.346 179.490 # CORR_SOURCE5 186 0.6659 + angle_coeff @angle:c-ch-c1 harmonic 58.066 179.140 # SOURCE3 2 + angle_coeff @angle:cd-ch-n1 harmonic 74.807 178.630 # CORR_SOURCE5 49 0.3708 + angle_coeff @angle:cf-ch-cg harmonic 59.157 177.940 # CORR 17 + angle_coeff @angle:cf-ch-n1 harmonic 74.894 177.970 # CORR_SOURCE5 184 1.2220 + angle_coeff @angle:cg-ch-ch harmonic 60.571 179.580 # SOURCE4_SOURCE5 55 0.2973 + angle_coeff @angle:n1-ch-nf harmonic 99.946 174.030 # CORR_SOURCE5 30 0.6173 + angle_coeff @angle:i-c-i harmonic 65.372 116.450 # SOURCE3 1 + angle_coeff @angle:i-c-o harmonic 71.718 122.020 # SOURCE3 4 1.2961 + angle_coeff @angle:f-cl-f harmonic 0.000 87.500 # SOURCE2 1 + angle_coeff @angle:n2-c-n2 harmonic 110.771 110.310 # SOURCE3 1 + angle_coeff @angle:n2-c-o harmonic 111.836 122.500 # SOURCE3 1 + angle_coeff @angle:n4-c-n4 harmonic 99.803 114.640 # SOURCE3 1 + angle_coeff @angle:n4-c-o harmonic 106.610 118.830 # SOURCE3 4 3.8516 + angle_coeff @angle:nc-c-o harmonic 113.330 123.180 # CORR_SOURCE5 172 1.0508 + angle_coeff @angle:nd-c-o harmonic 113.330 123.180 # CORR_SOURCE5 172 1.0508 + angle_coeff @angle:ne-c-ne harmonic 113.088 110.310 # CORR 2 + angle_coeff @angle:ne-c-o harmonic 111.914 125.810 # CORR_SOURCE5 65 1.1135 + angle_coeff @angle:nf-c-nf harmonic 113.088 110.310 # CORR 2 + angle_coeff @angle:nf-c-o harmonic 111.914 125.810 # CORR_SOURCE5 65 1.1135 + angle_coeff @angle:n-c-n harmonic 112.428 113.560 # SOURCE4_SOURCE5 1747 1.4619 + angle_coeff @angle:n-c-nc harmonic 110.397 117.110 # CORR_SOURCE5 131 0.7717 + angle_coeff @angle:n-c-nd harmonic 110.397 117.110 # CORR_SOURCE5 131 0.7717 + angle_coeff @angle:n-c-ne harmonic 113.600 110.260 # SOURCE4_SOURCE5 25 1.7043 + angle_coeff @angle:n-c-o harmonic 113.811 123.050 # SOURCE3_SOURCE5 8454 1.5552 + angle_coeff @angle:n-c-oh harmonic 113.913 112.820 # SOURCE4_SOURCE5 14 1.4518 + angle_coeff @angle:no-c-no harmonic 102.620 109.280 # SOURCE3 1 + angle_coeff @angle:no-c-o harmonic 104.115 125.360 # SOURCE3 1 + angle_coeff @angle:n-c-os harmonic 115.486 109.220 # SOURCE4_SOURCE5 821 0.9352 + angle_coeff @angle:n-c-s harmonic 82.398 124.050 # SOURCE3_SOURCE5 514 1.4099 + angle_coeff @angle:n-c-sh harmonic 81.620 112.970 # SOURCE4_SOURCE5 26 1.1725 + angle_coeff @angle:n-c-ss harmonic 82.496 110.290 # SOURCE4_SOURCE5 160 1.6051 + angle_coeff @angle:oh-c-oh harmonic 116.271 110.560 # SOURCE3 2 0.5498 + angle_coeff @angle:oh-c-s harmonic 83.019 123.440 # SOURCE3 1 + angle_coeff @angle:o-c-o harmonic 118.817 130.250 # SOURCE4_SOURCE5 1037 1.2396 + angle_coeff @angle:o-c-oh harmonic 115.745 122.100 # SOURCE3_SOURCE5 2859 0.8497 + angle_coeff @angle:o-c-os harmonic 114.822 123.250 # SOURCE4_SOURCE5 5492 1.1411 + angle_coeff @angle:o-c-p2 harmonic 96.161 123.100 # SOURCE3 1 + angle_coeff @angle:o-c-p3 harmonic 97.971 120.790 # SOURCE3 1 + angle_coeff @angle:o-c-p5 harmonic 97.881 121.170 # SOURCE4_SOURCE5 18 1.1433 + angle_coeff @angle:o-c-pe harmonic 95.623 123.020 # SOURCE3 3 0.1404 + angle_coeff @angle:o-c-pf harmonic 95.623 123.020 # SOURCE3 3 + angle_coeff @angle:o-c-px harmonic 97.552 119.100 # SOURCE3 1 + angle_coeff @angle:o-c-py harmonic 98.325 122.010 # SOURCE4_SOURCE5 14 1.0132 + angle_coeff @angle:o-c-s4 harmonic 76.764 121.150 # SOURCE3 1 + angle_coeff @angle:o-c-s6 harmonic 77.308 119.450 # SOURCE3 1 + angle_coeff @angle:o-c-s harmonic 85.589 120.440 # SOURCE3 2 + angle_coeff @angle:o-c-sh harmonic 79.543 122.050 # SOURCE3_SOURCE5 10 1.1120 + angle_coeff @angle:os-c-os harmonic 115.283 111.290 # SOURCE4_SOURCE5 32 0.8183 + angle_coeff @angle:o-c-ss harmonic 79.009 123.320 # SOURCE3_SOURCE5 190 1.2053 + angle_coeff @angle:os-c-s harmonic 82.392 125.010 # SOURCE4_SOURCE5 62 1.0980 + angle_coeff @angle:os-c-ss harmonic 82.286 111.400 # SOURCE4_SOURCE5 23 1.7283 + angle_coeff @angle:o-c-sx harmonic 76.145 121.150 # SOURCE3 5 3.6452 + angle_coeff @angle:o-c-sy harmonic 77.559 119.320 # SOURCE3 5 2.4495 + angle_coeff @angle:p2-c-p2 harmonic 100.070 113.750 # SOURCE3 1 + angle_coeff @angle:p3-c-p3 harmonic 99.122 118.040 # SOURCE3 1 + angle_coeff @angle:p3-c-py harmonic 113.947 90.080 # SOURCE3 1 + angle_coeff @angle:p5-c-p5 harmonic 96.866 123.760 # SOURCE3 1 + angle_coeff @angle:ca-cp-ca harmonic 68.877 118.380 # CORR_SOURCE5 959 0.6763 + angle_coeff @angle:ca-cp-cp harmonic 66.121 121.110 # CORR_SOURCE5 1631 1.6425 + angle_coeff @angle:ca-cp-na harmonic 86.507 119.500 # SOURCE4_SOURCE5 59 0.7877 + angle_coeff @angle:ca-cp-nb harmonic 87.071 121.620 # SOURCE4_SOURCE5 174 0.6998 + angle_coeff @angle:cp-cp-cp harmonic 74.761 90.000 # SOURCE3 4 + angle_coeff @angle:cp-cp-cq harmonic 64.283 124.270 # CORR_SOURCE5 8 2.0477 + angle_coeff @angle:cp-cp-nb harmonic 86.053 116.610 # SOURCE4_SOURCE5 235 1.1595 + angle_coeff @angle:pe-c-pe harmonic 99.485 113.770 # SOURCE3 1 + angle_coeff @angle:pf-c-pf harmonic 99.485 113.770 # SOURCE3 1 + angle_coeff @angle:nb-cp-nb harmonic 110.031 125.790 # SOURCE4_SOURCE5 11 0.6658 + angle_coeff @angle:py-c-py harmonic 97.618 123.800 # SOURCE3 1 + angle_coeff @angle:ca-cq-ca harmonic 68.877 118.380 # CORR_SOURCE5 959 0.6763 + angle_coeff @angle:ca-cq-cq harmonic 66.121 121.110 # CORR_SOURCE5 1631 1.6425 + angle_coeff @angle:ca-cq-nb harmonic 87.071 121.620 # SOURCE4_SOURCE5 111 0.7244 + angle_coeff @angle:cp-cq-cq harmonic 64.278 124.290 # CORR_SOURCE5 8 1.4947 + angle_coeff @angle:cq-cq-cq harmonic 74.761 90.000 # SOURCE3 4 + angle_coeff @angle:cq-cq-nb harmonic 86.053 116.610 # SOURCE4_SOURCE5 147 1.1420 + angle_coeff @angle:s4-c-s4 harmonic 63.122 108.810 # SOURCE3 1 + angle_coeff @angle:s6-c-s6 harmonic 61.200 115.750 # SOURCE3 1 + angle_coeff @angle:sh-c-sh harmonic 63.799 115.330 # SOURCE3 1 + angle_coeff @angle:s-c-s harmonic 65.463 126.500 # SOURCE3_SOURCE5 14 1.3489 + angle_coeff @angle:s-c-sh harmonic 63.925 122.650 # SOURCE4_SOURCE5 37 1.5614 + angle_coeff @angle:s-c-ss harmonic 63.724 123.190 # SOURCE3_SOURCE5 85 1.7112 + angle_coeff @angle:ss-c-ss harmonic 64.515 112.420 # SOURCE3_SOURCE5 17 0.4533 + angle_coeff @angle:sx-c-sx harmonic 62.622 108.800 # SOURCE3 1 + angle_coeff @angle:sy-c-sy harmonic 61.356 115.780 # SOURCE3 1 + angle_coeff @angle:c2-cu-cx harmonic 61.131 148.500 # SOURCE4_SOURCE5 23 1.5654 + angle_coeff @angle:c-cu-cu harmonic 98.040 62.600 # SOURCE2 1 + angle_coeff @angle:cu-cu-cx harmonic 105.362 50.800 # SOURCE2 1 + angle_coeff @angle:cu-cu-ha harmonic 46.590 147.730 # SOURCE2 3 2.0950 + angle_coeff @angle:cv-cv-cy harmonic 75.476 94.410 # SOURCE3_SOURCE5 6 0.2122 + angle_coeff @angle:cv-cv-ha harmonic 47.789 133.700 # SOURCE3 2 + angle_coeff @angle:cx-cv-cx harmonic 87.395 63.900 # SOURCE2 1 + angle_coeff @angle:cy-cv-ha harmonic 43.281 132.140 # SOURCE3 2 + angle_coeff @angle:c1-cx-cx harmonic 65.298 119.570 # SOURCE4_SOURCE5 51 1.0503 + angle_coeff @angle:c2-cx-cx harmonic 64.271 120.300 # SOURCE4_SOURCE5 207 2.3490 + angle_coeff @angle:c2-cx-h1 harmonic 47.059 115.860 # SOURCE4_SOURCE5 34 0.6256 + angle_coeff @angle:c2-cx-hc harmonic 47.215 115.150 # SOURCE4_SOURCE5 45 0.9609 + angle_coeff @angle:c2-cx-os harmonic 83.614 116.550 # SOURCE4_SOURCE5 48 1.1122 + angle_coeff @angle:c3-cx-c3 harmonic 64.915 114.240 # SOURCE4_SOURCE5 207 2.2113 + angle_coeff @angle:c3-cx-cx harmonic 63.608 120.100 # SOURCE4_SOURCE5 1739 2.3197 + angle_coeff @angle:c3-cx-h1 harmonic 46.234 115.320 # SOURCE4_SOURCE5 326 1.1035 + angle_coeff @angle:c3-cx-hc harmonic 46.430 114.390 # SOURCE4_SOURCE5 291 1.4379 + angle_coeff @angle:c3-cx-n3 harmonic 81.063 118.500 # SOURCE4 17 2.4897 + angle_coeff @angle:c3-cx-os harmonic 82.886 115.680 # SOURCE4_SOURCE5 616 1.2862 + angle_coeff @angle:ca-cx-cx harmonic 63.720 121.950 # SOURCE4_SOURCE5 197 1.8192 + angle_coeff @angle:ca-cx-h1 harmonic 47.143 114.700 # SOURCE4_SOURCE5 19 0.6393 + angle_coeff @angle:ca-cx-hc harmonic 47.377 113.620 # SOURCE4_SOURCE5 57 0.9227 + angle_coeff @angle:ca-cx-oh harmonic 86.728 112.930 # SOURCE3 1 + angle_coeff @angle:ca-cx-os harmonic 82.823 118.310 # SOURCE4_SOURCE5 18 0.7292 + angle_coeff @angle:c-cx-c3 harmonic 64.445 117.470 # SOURCE4_SOURCE5 71 1.9181 + angle_coeff @angle:cc-cx-cx harmonic 64.711 119.620 # CORR_SOURCE5 73 1.1478 + angle_coeff @angle:cc-cx-hc harmonic 47.813 113.930 # SOURCE4_SOURCE5 44 0.6781 + angle_coeff @angle:c-cx-cx harmonic 64.620 117.970 # SOURCE4_SOURCE5 554 2.1023 + angle_coeff @angle:cd-cx-cx harmonic 64.711 119.620 # CORR_SOURCE5 73 1.1478 + angle_coeff @angle:c-cx-h1 harmonic 46.552 116.550 # SOURCE4_SOURCE5 86 1.1535 + angle_coeff @angle:c-cx-hc harmonic 46.546 116.630 # SOURCE4_SOURCE5 122 1.5743 + angle_coeff @angle:cl-cx-cl harmonic 82.588 110.550 # SOURCE2_SOURCE5 14 0.4864 + angle_coeff @angle:cl-cx-cx harmonic 70.087 119.850 # SOURCE4_SOURCE5 84 0.7070 + angle_coeff @angle:cl-cx-h1 harmonic 48.861 111.430 # SOURCE3 1 + angle_coeff @angle:cl-cx-hc harmonic 47.924 115.800 # SOURCE2 1 + angle_coeff @angle:c-cx-os harmonic 83.552 115.590 # SOURCE4 36 0.8227 + angle_coeff @angle:cu-cx-cu harmonic 95.990 54.600 # SOURCE2 1 + angle_coeff @angle:cu-cx-cx harmonic 92.184 58.450 # SOURCE4_SOURCE5 35 0.3844 + angle_coeff @angle:cu-cx-hc harmonic 46.510 118.570 # SOURCE4_SOURCE5 36 0.6733 + angle_coeff @angle:cx-cx-cx harmonic 90.424 60.000 # SOURCE4_SOURCE5 2370 0.7579 + angle_coeff @angle:cx-cx-cy harmonic 69.603 100.530 # SOURCE3 4 + angle_coeff @angle:cx-cx-f harmonic 85.391 118.550 # SOURCE4_SOURCE5 24 1.1971 + angle_coeff @angle:cx-cx-h1 harmonic 45.959 118.700 # SOURCE3_SOURCE5 1351 1.3656 + angle_coeff @angle:cx-cx-hc harmonic 46.163 117.700 # SOURCE3_SOURCE5 3574 0.9510 + angle_coeff @angle:cx-cx-hx harmonic 45.802 119.610 # SOURCE4_SOURCE5 29 0.1468 + angle_coeff @angle:cx-cx-n3 harmonic 114.892 59.590 # SOURCE4_SOURCE5 400 0.3281 + angle_coeff @angle:cx-cx-na harmonic 79.232 126.020 # SOURCE4_SOURCE5 69 1.6659 + angle_coeff @angle:cx-cx-nh harmonic 115.868 59.170 # SOURCE4_SOURCE5 276 0.6810 + angle_coeff @angle:cx-cx-os harmonic 116.592 59.090 # SOURCE4_SOURCE5 1094 0.5727 + angle_coeff @angle:cy-cx-hc harmonic 44.429 125.430 # SOURCE3 2 + angle_coeff @angle:f-cx-f harmonic 120.884 106.900 # SOURCE2 2 1.4000 + angle_coeff @angle:f-cx-h1 harmonic 65.454 111.680 # SOURCE3 1 + angle_coeff @angle:f-cx-hc harmonic 65.300 112.300 # SOURCE2 1 + angle_coeff @angle:h1-cx-h1 harmonic 37.880 115.460 # SOURCE4_SOURCE5 585 0.3332 + angle_coeff @angle:h1-cx-n3 harmonic 59.281 116.470 # SOURCE4_SOURCE5 463 1.4379 + angle_coeff @angle:h1-cx-n harmonic 60.648 115.050 # SOURCE4_SOURCE5 36 1.2404 + angle_coeff @angle:h1-cx-na harmonic 61.785 108.360 # SOURCE4_SOURCE5 35 1.1443 + angle_coeff @angle:h1-cx-nh harmonic 59.869 116.290 # SOURCE4_SOURCE5 349 1.0287 + angle_coeff @angle:h1-cx-os harmonic 60.853 114.930 # SOURCE3_SOURCE5 531 0.5509 + angle_coeff @angle:h2-cx-h2 harmonic 37.352 119.430 # SOURCE3 1 + angle_coeff @angle:h2-cx-n2 harmonic 58.708 117.180 # SOURCE3 4 + angle_coeff @angle:hc-cx-hc harmonic 38.120 114.430 # SOURCE3_SOURCE5 595 0.4830 + angle_coeff @angle:hc-cx-os harmonic 61.092 114.100 # SOURCE2 1 + angle_coeff @angle:hx-cx-n4 harmonic 58.913 114.470 # SOURCE4_SOURCE5 28 0.1963 + angle_coeff @angle:n2-cx-n2 harmonic 157.396 50.160 # SOURCE3 1 + angle_coeff @angle:n-cx-oh harmonic 107.552 119.750 # SOURCE3 2 + angle_coeff @angle:n-cx-os harmonic 141.311 65.980 # SOURCE3 1 + angle_coeff @angle:oh-cx-oh harmonic 116.883 107.850 # SOURCE3 1 + angle_coeff @angle:oh-cx-os harmonic 108.501 118.120 # SOURCE3 4 1.3581 + angle_coeff @angle:os-cx-os harmonic 106.734 116.050 # SOURCE4_SOURCE5 15 2.1532 + angle_coeff @angle:c2-cy-cy harmonic 68.568 100.400 # SOURCE2 1 + angle_coeff @angle:c3-cy-c3 harmonic 65.146 111.440 # SOURCE4_SOURCE5 53 1.0307 + angle_coeff @angle:c3-cy-cy harmonic 62.618 118.700 # SOURCE4 293 1.8510 + angle_coeff @angle:c3-cy-h1 harmonic 46.561 111.780 # SOURCE4_SOURCE5 309 0.4521 + angle_coeff @angle:c3-cy-hc harmonic 46.907 110.140 # SOURCE3_SOURCE5 291 0.5598 + angle_coeff @angle:c3-cy-n3 harmonic 82.158 113.650 # SOURCE3_SOURCE5 15 2.3547 + angle_coeff @angle:c3-cy-n harmonic 86.069 104.130 # SOURCE4_SOURCE5 306 0.5952 + angle_coeff @angle:c3-cy-os harmonic 83.640 112.310 # SOURCE4_SOURCE5 40 1.1099 + angle_coeff @angle:c-cy-c3 harmonic 63.261 116.710 # SOURCE4_SOURCE5 332 0.5683 + angle_coeff @angle:cc-cy-cy harmonic 62.477 121.220 # CORR_SOURCE5 27 0.4901 + angle_coeff @angle:c-cy-cy harmonic 73.514 85.090 # SOURCE4_SOURCE5 672 0.9017 + angle_coeff @angle:cd-cy-cy harmonic 62.477 121.220 # CORR_SOURCE5 27 0.4901 + angle_coeff @angle:ce-cy-h2 harmonic 45.874 117.400 # SOURCE4_SOURCE5 38 0.5598 + angle_coeff @angle:ce-cy-n harmonic 94.195 87.940 # SOURCE4_SOURCE5 38 0.1933 + angle_coeff @angle:ce-cy-ss harmonic 60.454 120.540 # SOURCE4_SOURCE5 34 1.4182 + angle_coeff @angle:c-cy-h1 harmonic 45.784 113.030 # SOURCE4_SOURCE5 167 0.8137 + angle_coeff @angle:c-cy-hc harmonic 46.135 111.320 # SOURCE3_SOURCE5 246 1.1605 + angle_coeff @angle:cl-cy-cy harmonic 69.535 117.010 # SOURCE3_SOURCE5 41 1.1740 + angle_coeff @angle:cl-cy-h1 harmonic 49.261 106.590 # SOURCE3 1 + angle_coeff @angle:cl-cy-hc harmonic 47.632 114.000 # SOURCE2 1 + angle_coeff @angle:c-cy-n harmonic 80.522 117.340 # SOURCE4_SOURCE5 164 1.1278 + angle_coeff @angle:c-cy-os harmonic 82.061 115.000 # SOURCE4_SOURCE5 17 1.7766 + angle_coeff @angle:cv-cy-cy harmonic 73.645 86.710 # SOURCE4_SOURCE5 30 1.1538 + angle_coeff @angle:cv-cy-hc harmonic 46.478 114.420 # SOURCE4_SOURCE5 25 1.1899 + angle_coeff @angle:cx-cy-cy harmonic 68.163 101.230 # SOURCE3 4 + angle_coeff @angle:cx-cy-hc harmonic 45.715 118.300 # SOURCE2 3 5.7799 + angle_coeff @angle:cy-cy-cy harmonic 72.002 88.400 # SOURCE3_SOURCE5 746 1.4921 + angle_coeff @angle:cy-cy-f harmonic 85.702 112.870 # SOURCE4 13 1.6772 + angle_coeff @angle:cy-cy-h1 harmonic 45.598 113.240 # SOURCE3_SOURCE5 501 1.2112 + angle_coeff @angle:cy-cy-h2 harmonic 44.908 116.780 # SOURCE4_SOURCE5 206 0.8496 + angle_coeff @angle:cy-cy-hc harmonic 45.290 114.790 # SOURCE3_SOURCE5 1632 2.3030 + angle_coeff @angle:cy-cy-n3 harmonic 92.778 87.580 # SOURCE3 4 0.6135 + angle_coeff @angle:cy-cy-n harmonic 91.445 90.630 # SOURCE3_SOURCE5 429 2.2980 + angle_coeff @angle:cy-cy-na harmonic 80.160 119.560 # SOURCE4_SOURCE5 26 0.4777 + angle_coeff @angle:cy-cy-oh harmonic 82.786 114.190 # SOURCE3 4 + angle_coeff @angle:cy-cy-os harmonic 83.069 111.770 # SOURCE4 18 2.1334 + angle_coeff @angle:cy-cy-s6 harmonic 60.829 117.220 # SOURCE4_SOURCE5 19 1.2938 + angle_coeff @angle:cy-cy-ss harmonic 60.567 118.400 # SOURCE4_SOURCE5 183 1.7650 + angle_coeff @angle:h1-cy-h1 harmonic 38.688 109.460 # SOURCE3_SOURCE5 73 0.6101 + angle_coeff @angle:h1-cy-n3 harmonic 59.591 113.930 # SOURCE3_SOURCE5 104 0.9602 + angle_coeff @angle:h1-cy-n harmonic 60.615 111.280 # SOURCE4_SOURCE5 377 0.6736 + angle_coeff @angle:h1-cy-oh harmonic 62.604 111.490 # SOURCE3 2 + angle_coeff @angle:h1-cy-os harmonic 62.029 110.130 # SOURCE3_SOURCE5 45 0.8913 + angle_coeff @angle:h1-cy-s6 harmonic 41.611 111.620 # SOURCE4_SOURCE5 16 1.2135 + angle_coeff @angle:h2-cy-n harmonic 59.772 114.500 # SOURCE4_SOURCE5 213 0.6904 + angle_coeff @angle:h2-cy-os harmonic 62.315 109.190 # SOURCE4_SOURCE5 19 0.6835 + angle_coeff @angle:h2-cy-s6 harmonic 41.906 110.010 # SOURCE4_SOURCE5 29 1.6175 + angle_coeff @angle:h2-cy-ss harmonic 41.997 109.770 # SOURCE4_SOURCE5 214 0.7540 + angle_coeff @angle:hc-cy-hc harmonic 38.780 108.980 # SOURCE3_SOURCE5 313 0.5379 + angle_coeff @angle:n-cy-os harmonic 109.575 107.420 # SOURCE4_SOURCE5 24 2.2897 + angle_coeff @angle:n-cy-s6 harmonic 82.361 103.180 # SOURCE4_SOURCE5 18 0.8204 + angle_coeff @angle:n-cy-ss harmonic 81.655 105.130 # SOURCE4_SOURCE5 165 0.4214 + angle_coeff @angle:nh-cz-nh harmonic 112.563 120.140 # SOURCE4_SOURCE5 67 0.3910 + angle_coeff @angle:br-n1-c1 harmonic 52.125 180.000 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-c1 harmonic 65.921 179.920 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-c2 harmonic 61.737 177.730 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-c3 harmonic 57.795 177.720 # HF/6-31G*_SOURCE5 6 0.4473 + angle_coeff @angle:c1-n1-ca harmonic 60.455 179.990 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-cl harmonic 62.197 179.950 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-f harmonic 73.857 179.960 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-hn harmonic 45.538 179.980 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-i harmonic 49.085 179.950 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-n1 harmonic 83.205 180.000 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-n2 harmonic 81.640 171.560 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-n3 harmonic 76.060 175.590 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-n4 harmonic 74.800 179.690 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-na harmonic 75.122 180.000 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-nh harmonic 76.286 176.350 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-o harmonic 77.945 179.950 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-oh harmonic 78.300 174.310 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-os harmonic 77.399 176.610 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-p2 harmonic 70.987 172.830 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-p3 harmonic 71.573 173.510 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-p4 harmonic 70.741 173.640 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-p5 harmonic 74.438 177.280 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-s2 harmonic 61.878 178.110 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-s4 harmonic 56.730 169.600 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-s harmonic 54.789 179.990 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-s6 harmonic 63.372 175.920 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-sh harmonic 57.243 174.250 # HF/6-31G* 1 + angle_coeff @angle:c1-n1-ss harmonic 56.948 176.060 # HF/6-31G* 1 + angle_coeff @angle:c2-n1-n1 harmonic 77.250 180.000 # HF/6-31G* 1 + angle_coeff @angle:c2-n1-o harmonic 91.430 116.940 # SOURCE3 2 0.0060 + angle_coeff @angle:c2-n1-s harmonic 66.557 118.000 # SOURCE3 2 0.0121 + angle_coeff @angle:c3-n1-n1 harmonic 72.180 180.000 # HF/6-31G* 1 + angle_coeff @angle:ca-n1-n1 harmonic 76.091 180.000 # HF/6-31G* 1 + angle_coeff @angle:ce-n1-o harmonic 89.183 122.400 # CORR 2 + angle_coeff @angle:ce-n1-s harmonic 66.690 117.340 # CORR 2 + angle_coeff @angle:cf-n1-o harmonic 89.183 122.400 # CORR 2 + angle_coeff @angle:cf-n1-s harmonic 66.690 117.340 # CORR 2 + angle_coeff @angle:cl-n1-n1 harmonic 77.983 179.940 # HF/6-31G* 1 + angle_coeff @angle:f-n1-n1 harmonic 92.867 179.930 # HF/6-31G* 1 + angle_coeff @angle:hn-n1-n1 harmonic 57.688 179.910 # HF/6-31G* 1 + angle_coeff @angle:i-n1-n1 harmonic 61.297 179.940 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-n1 harmonic 105.090 179.970 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-n2 harmonic 102.546 172.850 # HF/6-31G*_SOURCE5 38 0.7957 + angle_coeff @angle:n1-n1-n3 harmonic 95.850 175.090 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-n4 harmonic 94.056 179.910 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-na harmonic 94.541 179.970 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-nh harmonic 96.108 176.000 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-o harmonic 98.200 179.940 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-oh harmonic 98.761 173.770 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-os harmonic 97.594 176.120 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-p2 harmonic 88.474 174.710 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-p3 harmonic 89.510 174.270 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-s harmonic 68.668 180.000 # SOURCE3 1 + angle_coeff @angle:n1-n1-sh harmonic 71.618 175.070 # HF/6-31G* 1 + angle_coeff @angle:n1-n1-ss harmonic 71.507 175.610 # HF/6-31G* 1 + angle_coeff @angle:o-n1-p2 harmonic 107.306 116.050 # SOURCE3 1 + angle_coeff @angle:p2-n1-s harmonic 83.718 119.930 # SOURCE3 1 + angle_coeff @angle:br-n2-br harmonic 64.457 106.600 # SOURCE3 1 + angle_coeff @angle:br-n2-c2 harmonic 60.247 112.400 # SOURCE3 1 + angle_coeff @angle:br-n2-n2 harmonic 76.071 110.420 # SOURCE3 1 + angle_coeff @angle:br-n2-o harmonic 74.480 114.470 # SOURCE3 1 + angle_coeff @angle:br-n2-p2 harmonic 82.651 111.030 # SOURCE3 1 + angle_coeff @angle:br-n2-s harmonic 63.537 115.780 # SOURCE3 1 + angle_coeff @angle:c1-n2-c1 harmonic 77.425 121.100 # SOURCE3 1 + angle_coeff @angle:c1-n2-c3 harmonic 60.897 151.880 # SOURCE3 4 15.8282 + angle_coeff @angle:c1-n2-cl harmonic 68.804 118.800 # SOURCE2 1 + angle_coeff @angle:c1-n2-hn harmonic 52.343 126.500 # SOURCE2 3 7.6267 + angle_coeff @angle:c1-n2-n2 harmonic 97.203 113.400 # SOURCE3 1 + angle_coeff @angle:c1-n2-o harmonic 99.262 113.590 # SOURCE3 1 + angle_coeff @angle:c1-n2-p2 harmonic 88.534 119.570 # SOURCE3 1 + angle_coeff @angle:c1-n2-s harmonic 71.943 117.670 # SOURCE3 1 + angle_coeff @angle:c2-n2-c2 harmonic 73.202 118.180 # SOURCE3 1 + angle_coeff @angle:c2-n2-c3 harmonic 68.517 115.300 # SOURCE3 8 4.2940 + angle_coeff @angle:c2-n2-ca harmonic 72.054 119.940 # SOURCE3 1 + angle_coeff @angle:c2-n2-cl harmonic 70.470 112.640 # SOURCE3 1 + angle_coeff @angle:c2-n2-f harmonic 90.773 108.140 # SOURCE3 1 + angle_coeff @angle:c2-n2-hn harmonic 53.185 110.800 # SOURCE3_SOURCE5 419 0.5563 + angle_coeff @angle:c2-n2-i harmonic 54.902 114.740 # SOURCE3 2 0.0139 + angle_coeff @angle:c2-n2-n1 harmonic 94.708 115.090 # HF/6-31G* 1 + angle_coeff @angle:c2-n2-n2 harmonic 98.476 103.590 # SOURCE3 2 + angle_coeff @angle:c2-n2-n3 harmonic 89.963 118.140 # SOURCE3 1 + angle_coeff @angle:c2-n2-n4 harmonic 78.566 112.220 # SOURCE3 3 0.0406 + angle_coeff @angle:c2-n2-n harmonic 88.873 117.930 # SOURCE4_SOURCE5 32 1.2067 + angle_coeff @angle:c2-n2-na harmonic 88.734 117.580 # SOURCE3 8 1.6671 + angle_coeff @angle:c2-n2-nh harmonic 89.294 117.610 # SOURCE3 6 3.2642 + angle_coeff @angle:c2-n2-no harmonic 86.019 118.020 # SOURCE3_SOURCE5 8 0.7772 + angle_coeff @angle:c2-n2-o harmonic 94.405 116.940 # SOURCE3 1 + angle_coeff @angle:c2-n2-oh harmonic 90.358 111.120 # SOURCE4_SOURCE5 59 1.2303 + angle_coeff @angle:c2-n2-os harmonic 90.019 110.960 # SOURCE4_SOURCE5 46 1.0478 + angle_coeff @angle:c2-n2-p2 harmonic 88.774 116.000 # SOURCE3 1 + angle_coeff @angle:c2-n2-p3 harmonic 80.914 119.300 # SOURCE3 3 2.8489 + angle_coeff @angle:c2-n2-p4 harmonic 82.737 118.770 # SOURCE3 1 + angle_coeff @angle:c2-n2-s4 harmonic 70.138 112.290 # SOURCE3 1 + angle_coeff @angle:c2-n2-s6 harmonic 70.821 116.240 # SOURCE3 1 + angle_coeff @angle:c2-n2-s harmonic 70.719 118.000 # SOURCE3 1 + angle_coeff @angle:c2-n2-sh harmonic 64.926 115.480 # SOURCE3 1 + angle_coeff @angle:c2-n2-ss harmonic 66.888 118.040 # SOURCE3 4 2.2804 + angle_coeff @angle:c3-n2-c3 harmonic 66.122 110.700 # SOURCE3 1 + angle_coeff @angle:c3-n2-ca harmonic 68.205 115.050 # SOURCE4_SOURCE5 12 1.0676 + angle_coeff @angle:c3-n2-ce harmonic 67.437 118.670 # CORR_SOURCE5 270 1.8559 + angle_coeff @angle:c3-n2-cf harmonic 67.437 118.670 # CORR_SOURCE5 270 1.8559 + angle_coeff @angle:c3-n2-hn harmonic 45.854 118.400 # SOURCE3 1 + angle_coeff @angle:c3-n2-n1 harmonic 86.587 116.100 # SOURCE4_SOURCE5 33 0.4557 + angle_coeff @angle:c3-n2-n2 harmonic 87.844 110.840 # SOURCE3_SOURCE5 20 1.2862 + angle_coeff @angle:c3-n2-nh harmonic 86.138 109.990 # SOURCE3 1 + angle_coeff @angle:c3-n2-o harmonic 88.263 112.400 # SOURCE2 1 + angle_coeff @angle:c3-n2-p2 harmonic 85.879 114.210 # SOURCE3 2 2.2772 + angle_coeff @angle:c3-n2-s6 harmonic 68.328 113.840 # SOURCE3 1 + angle_coeff @angle:c3-n2-s harmonic 67.797 116.720 # SOURCE3 1 + angle_coeff @angle:ca-n2-ca harmonic 73.899 112.200 # SOURCE3 1 + angle_coeff @angle:ca-n2-hn harmonic 50.447 120.000 # SOURCE3 1 + angle_coeff @angle:ca-n2-n2 harmonic 93.256 113.530 # SOURCE3 1 + angle_coeff @angle:ca-n2-o harmonic 93.893 116.000 # SOURCE2 1 + angle_coeff @angle:ca-n2-p2 harmonic 87.640 118.110 # SOURCE3 1 + angle_coeff @angle:ca-n2-s harmonic 69.770 120.110 # SOURCE3 1 + angle_coeff @angle:c-n2-c2 harmonic 68.290 120.970 # SOURCE3 1 + angle_coeff @angle:c-n2-c harmonic 64.555 123.800 # SOURCE3 1 + angle_coeff @angle:c-n2-ca harmonic 67.993 120.500 # SOURCE3 1 + angle_coeff @angle:cc-n2-cl harmonic 69.467 115.790 # CORR 2 + angle_coeff @angle:cc-n2-hn harmonic 52.795 111.250 # CORR_SOURCE5 44 0.9238 + angle_coeff @angle:cc-n2-na harmonic 91.793 109.240 # SOURCE4_SOURCE5 23 1.5921 + angle_coeff @angle:cc-n2-nh harmonic 88.704 118.470 # SOURCE4_SOURCE5 13 1.7276 + angle_coeff @angle:cd-n2-cl harmonic 69.467 115.790 # CORR 2 + angle_coeff @angle:cd-n2-hn harmonic 52.795 111.250 # CORR_SOURCE5 44 0.9238 + angle_coeff @angle:ce-n2-hn harmonic 52.954 111.000 # CORR_SOURCE5 129 0.3980 + angle_coeff @angle:ce-n2-n harmonic 88.686 117.980 # CORR_SOURCE5 153 0.9604 + angle_coeff @angle:ce-n2-nh harmonic 88.846 118.340 # CORR_SOURCE5 99 1.0308 + angle_coeff @angle:ce-n2-o harmonic 96.153 112.160 # SOURCE3 1 + angle_coeff @angle:ce-n2-oh harmonic 89.527 112.790 # CORR_SOURCE5 124 1.4261 + angle_coeff @angle:ce-n2-os harmonic 89.131 112.790 # CORR_SOURCE5 58 1.1282 + angle_coeff @angle:ce-n2-s harmonic 71.153 116.280 # SOURCE3 1 + angle_coeff @angle:cf-n2-hn harmonic 52.942 111.050 # CORR_SOURCE5 5 0.7460 + angle_coeff @angle:cf-n2-n harmonic 88.686 117.980 # CORR_SOURCE5 153 0.9604 + angle_coeff @angle:cf-n2-nh harmonic 88.846 118.340 # CORR_SOURCE5 99 1.0308 + angle_coeff @angle:cf-n2-o harmonic 96.153 112.160 # SOURCE3 1 + angle_coeff @angle:cf-n2-oh harmonic 89.527 112.790 # CORR_SOURCE5 124 1.4261 + angle_coeff @angle:cf-n2-os harmonic 89.131 112.790 # CORR_SOURCE5 58 1.1282 + angle_coeff @angle:cf-n2-s harmonic 71.153 116.280 # SOURCE3 1 + angle_coeff @angle:cl-n2-n1 harmonic 90.032 108.700 # SOURCE2 1 + angle_coeff @angle:cl-n2-n2 harmonic 89.183 110.470 # SOURCE3 1 + angle_coeff @angle:cl-n2-o harmonic 87.927 114.030 # SOURCE3 1 + angle_coeff @angle:cl-n2-p2 harmonic 93.146 112.980 # SOURCE3 1 + angle_coeff @angle:cl-n2-s harmonic 72.639 115.770 # SOURCE3 1 + angle_coeff @angle:cx-n2-n2 harmonic 113.932 64.920 # SOURCE3 2 + angle_coeff @angle:f-n2-n2 harmonic 110.866 114.600 # SOURCE2 1 + angle_coeff @angle:f-n2-o harmonic 114.530 110.100 # SOURCE2 1 + angle_coeff @angle:f-n2-p2 harmonic 113.300 107.100 # SOURCE3 1 + angle_coeff @angle:f-n2-s harmonic 88.996 110.730 # SOURCE3 1 + angle_coeff @angle:hn-n2-hn harmonic 38.294 120.000 # SOURCE3 1 + angle_coeff @angle:hn-n2-n1 harmonic 67.682 114.100 # SOURCE2 1 + angle_coeff @angle:hn-n2-n2 harmonic 69.032 105.010 # SOURCE3 19 1.5183 + angle_coeff @angle:hn-n2-ne harmonic 67.706 108.560 # SOURCE3 29 5.5708 + angle_coeff @angle:hn-n2-nf harmonic 67.706 108.560 # SOURCE3 29 + angle_coeff @angle:hn-n2-o harmonic 70.317 107.370 # SOURCE3 1 + angle_coeff @angle:hn-n2-p2 harmonic 59.815 112.090 # SOURCE3 18 4.0663 + angle_coeff @angle:hn-n2-p4 harmonic 55.602 111.330 # SOURCE3 1 + angle_coeff @angle:hn-n2-p5 harmonic 57.476 122.340 # SOURCE3 1 + angle_coeff @angle:hn-n2-pe harmonic 62.556 111.410 # SOURCE3 20 4.9895 + angle_coeff @angle:hn-n2-pf harmonic 62.556 111.410 # SOURCE3 20 + angle_coeff @angle:hn-n2-s2 harmonic 47.686 115.800 # SOURCE2 1 + angle_coeff @angle:hn-n2-s4 harmonic 46.643 111.210 # SOURCE3 1 + angle_coeff @angle:hn-n2-s harmonic 49.437 108.170 # SOURCE3 1 + angle_coeff @angle:hn-n2-s6 harmonic 48.367 111.170 # SOURCE3_SOURCE5 7 0.7012 + angle_coeff @angle:i-n2-n2 harmonic 69.513 111.790 # SOURCE3 1 + angle_coeff @angle:i-n2-o harmonic 67.472 116.820 # SOURCE3 1 + angle_coeff @angle:i-n2-p2 harmonic 77.614 113.260 # SOURCE3 1 + angle_coeff @angle:i-n2-s harmonic 59.644 116.850 # SOURCE3 1 + angle_coeff @angle:n1-n2-n1 harmonic 122.832 112.000 # HF/6-31G* 1 + angle_coeff @angle:n2-n2-n1 harmonic 95.438 180.000 # dac_for_azides 0 + angle_coeff @angle:n2-n2-n2 harmonic 120.662 109.490 # SOURCE3 2 + angle_coeff @angle:n2-n2-n3 harmonic 117.964 108.880 # SOURCE3 1 + angle_coeff @angle:n2-n2-n4 harmonic 101.207 106.450 # SOURCE3 1 + angle_coeff @angle:n2-n2-na harmonic 114.285 112.230 # SOURCE3 1 + angle_coeff @angle:n2-n2-nh harmonic 115.311 111.700 # SOURCE3 5 0.3475 + angle_coeff @angle:n2-n2-no harmonic 114.147 105.970 # SOURCE3 1 + angle_coeff @angle:n2-n2-o harmonic 122.449 110.430 # SOURCE3 1 + angle_coeff @angle:n2-n2-oh harmonic 113.470 111.510 # SOURCE3 1 + angle_coeff @angle:n2-n2-os harmonic 114.570 108.380 # SOURCE3 1 + angle_coeff @angle:n2-n2-p2 harmonic 114.892 109.150 # SOURCE3 1 + angle_coeff @angle:n2-n2-p3 harmonic 104.216 113.050 # SOURCE3 1 + angle_coeff @angle:n2-n2-p4 harmonic 103.768 118.770 # SOURCE3 1 + angle_coeff @angle:n2-n2-p5 harmonic 114.546 110.460 # SOURCE3 1 + angle_coeff @angle:n2-n2-s4 harmonic 90.072 107.300 # SOURCE3 1 + angle_coeff @angle:n2-n2-s6 harmonic 90.924 111.250 # SOURCE3 1 + angle_coeff @angle:n2-n2-s harmonic 89.630 115.910 # SOURCE3 1 + angle_coeff @angle:n2-n2-sh harmonic 83.010 111.100 # SOURCE3 1 + angle_coeff @angle:n2-n2-ss harmonic 86.115 112.140 # SOURCE3 1 + angle_coeff @angle:n3-n2-n3 harmonic 112.191 115.070 # SOURCE3 1 + angle_coeff @angle:n3-n2-o harmonic 117.213 114.000 # SOURCE2 1 + angle_coeff @angle:n3-n2-p2 harmonic 110.501 115.340 # SOURCE3 1 + angle_coeff @angle:n3-n2-s harmonic 87.944 117.130 # SOURCE3 1 + angle_coeff @angle:n4-n2-n4 harmonic 92.222 106.700 # SOURCE3 1 + angle_coeff @angle:n4-n2-o harmonic 99.103 112.200 # SOURCE3 1 + angle_coeff @angle:n4-n2-p2 harmonic 101.387 113.070 # SOURCE3 1 + angle_coeff @angle:n4-n2-s harmonic 78.497 118.500 # SOURCE3 1 + angle_coeff @angle:na-n2-na harmonic 113.061 107.000 # SOURCE3 1 + angle_coeff @angle:na-n2-o harmonic 115.589 113.090 # SOURCE3 1 + angle_coeff @angle:na-n2-p2 harmonic 107.835 119.160 # SOURCE3 1 + angle_coeff @angle:na-n2-s harmonic 86.691 118.260 # SOURCE3 1 + angle_coeff @angle:ne-n2-nh harmonic 114.300 113.340 # CORR_SOURCE5 18 1.2157 + angle_coeff @angle:ne-n2-o harmonic 122.270 110.310 # SOURCE3 1 + angle_coeff @angle:ne-n2-s harmonic 89.426 116.220 # SOURCE3 1 + angle_coeff @angle:nf-n2-nh harmonic 114.300 113.340 # CORR_SOURCE5 18 1.2157 + angle_coeff @angle:nf-n2-o harmonic 122.270 110.310 # SOURCE3 1 + angle_coeff @angle:nf-n2-s harmonic 89.426 116.220 # SOURCE3 1 + angle_coeff @angle:nh-n2-nh harmonic 107.426 121.200 # SOURCE3 1 + angle_coeff @angle:nh-n2-o harmonic 116.027 113.850 # SOURCE4_SOURCE5 33 1.0590 + angle_coeff @angle:nh-n2-p2 harmonic 108.341 118.830 # SOURCE3 2 0.1024 + angle_coeff @angle:nh-n2-s harmonic 87.530 116.900 # SOURCE3 2 0.2276 + angle_coeff @angle:n-n2-n2 harmonic 116.779 108.160 # SOURCE4_SOURCE5 18 0.3340 + angle_coeff @angle:n-n2-o harmonic 114.959 115.110 # SOURCE4_SOURCE5 85 0.2779 + angle_coeff @angle:no-n2-no harmonic 109.483 103.700 # SOURCE3 1 + angle_coeff @angle:no-n2-o harmonic 118.569 100.760 # SOURCE3 1 + angle_coeff @angle:no-n2-p2 harmonic 109.507 111.950 # SOURCE3 1 + angle_coeff @angle:n-n2-p2 harmonic 108.858 117.300 # SOURCE3 1 + angle_coeff @angle:n-n2-s harmonic 87.790 115.740 # SOURCE3 1 + angle_coeff @angle:oh-n2-oh harmonic 114.003 101.700 # SOURCE3 1 + angle_coeff @angle:oh-n2-p2 harmonic 109.132 115.110 # SOURCE3 1 + angle_coeff @angle:oh-n2-s harmonic 86.961 116.080 # SOURCE3 1 + angle_coeff @angle:o-n2-o harmonic 122.337 115.370 # SOURCE3 1 + angle_coeff @angle:o-n2-oh harmonic 114.777 112.150 # SOURCE2 2 1.4500 + angle_coeff @angle:o-n2-os harmonic 115.139 110.350 # SOURCE3 2 0.0042 + angle_coeff @angle:o-n2-p2 harmonic 112.237 116.080 # SOURCE3 1 + angle_coeff @angle:o-n2-p3 harmonic 104.358 113.430 # SOURCE3 1 + angle_coeff @angle:o-n2-p4 harmonic 107.967 110.610 # SOURCE3 1 + angle_coeff @angle:o-n2-p5 harmonic 116.129 109.110 # SOURCE3 1 + angle_coeff @angle:o-n2-pe harmonic 107.813 134.560 # SOURCE3 1 + angle_coeff @angle:o-n2-pf harmonic 107.813 134.560 # SOURCE3 1 + angle_coeff @angle:o-n2-s4 harmonic 90.054 108.910 # SOURCE3 1 + angle_coeff @angle:o-n2-s6 harmonic 91.703 111.340 # SOURCE3 1 + angle_coeff @angle:o-n2-s harmonic 89.978 117.180 # SOURCE3 1 + angle_coeff @angle:o-n2-sh harmonic 81.901 114.980 # SOURCE3 1 + angle_coeff @angle:os-n2-os harmonic 108.669 110.290 # SOURCE3 1 + angle_coeff @angle:os-n2-p2 harmonic 111.268 110.200 # SOURCE3 1 + angle_coeff @angle:o-n2-ss harmonic 85.259 115.770 # SOURCE3_SOURCE5 7 0.2342 + angle_coeff @angle:os-n2-s harmonic 88.194 112.230 # SOURCE3 1 + angle_coeff @angle:p2-n2-p2 harmonic 113.183 116.800 # SOURCE3 1 + angle_coeff @angle:p2-n2-p3 harmonic 103.997 124.480 # SOURCE3 1 + angle_coeff @angle:p2-n2-p4 harmonic 103.837 128.370 # SOURCE3 1 + angle_coeff @angle:p2-n2-p5 harmonic 110.289 123.470 # SOURCE3 1 + angle_coeff @angle:p2-n2-s4 harmonic 89.884 112.100 # SOURCE3 1 + angle_coeff @angle:p2-n2-s6 harmonic 90.002 115.700 # SOURCE3 1 + angle_coeff @angle:p2-n2-s harmonic 89.517 117.840 # SOURCE3 1 + angle_coeff @angle:p2-n2-sh harmonic 83.828 118.450 # SOURCE3 1 + angle_coeff @angle:p2-n2-ss harmonic 85.455 120.430 # SOURCE3 1 + angle_coeff @angle:p3-n2-p3 harmonic 101.430 120.400 # SOURCE3 1 + angle_coeff @angle:p3-n2-s harmonic 83.445 120.860 # SOURCE3 1 + angle_coeff @angle:p4-n2-s harmonic 81.102 131.840 # SOURCE3 1 + angle_coeff @angle:p5-n2-p5 harmonic 111.803 120.600 # SOURCE3 1 + angle_coeff @angle:p5-n2-s harmonic 88.930 119.890 # SOURCE3 1 + angle_coeff @angle:pe-n2-s harmonic 92.311 115.730 # SOURCE3 1 + angle_coeff @angle:pf-n2-s harmonic 92.311 115.730 # SOURCE3 1 + angle_coeff @angle:s4-n2-s4 harmonic 67.822 119.180 # SOURCE3 1 + angle_coeff @angle:s4-n2-s6 harmonic 68.983 119.180 # SOURCE3 1 + angle_coeff @angle:s6-n2-s6 harmonic 70.275 119.180 # SOURCE3 1 + angle_coeff @angle:sh-n2-sh harmonic 61.611 123.930 # SOURCE3 1 + angle_coeff @angle:sh-n2-ss harmonic 63.026 123.930 # SOURCE3 1 + angle_coeff @angle:s-n2-s harmonic 70.359 120.880 # SOURCE3 1 + angle_coeff @angle:s-n2-s4 harmonic 71.109 113.000 # SOURCE3 1 + angle_coeff @angle:s-n2-s6 harmonic 70.436 119.610 # SOURCE3 1 + angle_coeff @angle:s-n2-sh harmonic 65.341 122.050 # SOURCE3 1 + angle_coeff @angle:s-n2-ss harmonic 68.418 118.190 # SOURCE3 1 + angle_coeff @angle:ss-n2-ss harmonic 64.662 123.930 # SOURCE3 1 + angle_coeff @angle:br-n3-br harmonic 67.124 107.150 # SOURCE3 1 + angle_coeff @angle:br-n3-c3 harmonic 63.925 106.930 # SOURCE3 2 + angle_coeff @angle:c1-n3-c1 harmonic 68.156 123.340 # SOURCE3 1 + angle_coeff @angle:c1-n3-f harmonic 91.888 104.700 # SOURCE2 1 + angle_coeff @angle:c1-n3-hn harmonic 50.216 114.780 # SOURCE3_SOURCE5 7 0.4776 + angle_coeff @angle:c1-n3-o harmonic 89.192 116.630 # SOURCE3 1 + angle_coeff @angle:c2-n3-c2 harmonic 68.168 124.680 # SOURCE3 1 + angle_coeff @angle:c2-n3-hn harmonic 49.470 119.380 # SOURCE3 1 + angle_coeff @angle:c3-n3-c3 harmonic 65.697 112.350 # SOURCE3_SOURCE5 10425 1.3688 + angle_coeff @angle:c3-n3-cl harmonic 72.005 107.230 # SOURCE3 3 0.3673 + angle_coeff @angle:c3-n3-cx harmonic 64.536 116.000 # SOURCE4_SOURCE5 93 0.9654 + angle_coeff @angle:c3-n3-cy harmonic 63.919 117.550 # SOURCE4_SOURCE5 52 1.6649 + angle_coeff @angle:c3-n3-f harmonic 88.810 103.130 # SOURCE3 2 + angle_coeff @angle:c3-n3-hn harmonic 47.782 109.290 # SOURCE3_SOURCE5 6742 0.6614 + angle_coeff @angle:c3-n3-i harmonic 60.375 108.480 # SOURCE3 2 + angle_coeff @angle:c3-n3-n2 harmonic 83.514 118.750 # SOURCE2 2 2.6500 + angle_coeff @angle:c3-n3-n3 harmonic 83.494 110.800 # SOURCE3_SOURCE5 91 1.4698 + angle_coeff @angle:c3-n3-n4 harmonic 84.250 109.650 # SOURCE3 3 0.1146 + angle_coeff @angle:c3-n3-n harmonic 84.170 111.710 # SOURCE4_SOURCE5 108 1.7154 + angle_coeff @angle:c3-n3-nh harmonic 83.840 111.770 # SOURCE4_SOURCE5 54 1.2232 + angle_coeff @angle:c3-n3-no harmonic 82.437 116.930 # SOURCE3_SOURCE5 25 0.8475 + angle_coeff @angle:c3-n3-o harmonic 86.116 113.310 # SOURCE3 5 8.9081 + angle_coeff @angle:c3-n3-oh harmonic 85.913 106.490 # SOURCE4_SOURCE5 51 1.1723 + angle_coeff @angle:c3-n3-os harmonic 85.469 105.800 # SOURCE4_SOURCE5 28 1.5996 + angle_coeff @angle:c3-n3-p3 harmonic 79.872 119.670 # SOURCE3_SOURCE5 17 1.9089 + angle_coeff @angle:c3-n3-p5 harmonic 81.775 119.860 # SOURCE4_SOURCE5 188 2.0452 + angle_coeff @angle:c3-n3-s4 harmonic 62.997 114.490 # SOURCE3_SOURCE5 8 1.8120 + angle_coeff @angle:c3-n3-s6 harmonic 64.550 116.550 # SOURCE4_SOURCE5 179 1.8765 + angle_coeff @angle:c3-n3-s harmonic 63.268 110.020 # SOURCE3 1 + angle_coeff @angle:c3-n3-sh harmonic 63.898 112.700 # SOURCE3 1 + angle_coeff @angle:c3-n3-ss harmonic 63.312 116.250 # SOURCE3_SOURCE5 14 1.9512 + angle_coeff @angle:c3-n3-sy harmonic 64.295 115.250 # SOURCE4_SOURCE5 250 1.7586 + angle_coeff @angle:cl-n3-cl harmonic 80.378 108.280 # SOURCE3 1 + angle_coeff @angle:cl-n3-hn harmonic 48.266 104.390 # SOURCE3 2 + angle_coeff @angle:cl-n3-n3 harmonic 90.354 107.650 # SOURCE3 1 + angle_coeff @angle:cx-n3-cx harmonic 89.029 60.730 # SOURCE4_SOURCE5 147 0.2518 + angle_coeff @angle:cx-n3-hn harmonic 47.500 109.830 # SOURCE4_SOURCE5 76 0.6684 + angle_coeff @angle:cx-n3-p5 harmonic 81.827 119.410 # SOURCE4_SOURCE5 173 1.2386 + angle_coeff @angle:cx-n3-py harmonic 80.259 121.750 # SOURCE4_SOURCE5 20 1.0295 + angle_coeff @angle:cy-n3-cy harmonic 72.263 91.110 # SOURCE4_SOURCE5 36 0.9119 + angle_coeff @angle:cy-n3-hn harmonic 47.059 110.670 # SOURCE4_SOURCE5 48 0.9592 + angle_coeff @angle:f-n3-f harmonic 115.777 102.220 # SOURCE2 4 0.7562 + angle_coeff @angle:f-n3-hn harmonic 65.935 99.800 # SOURCE2 1 + angle_coeff @angle:hn-n3-hn harmonic 40.828 106.400 # SOURCE3_SOURCE5 2019 0.9777 + angle_coeff @angle:hn-n3-i harmonic 36.749 109.980 # SOURCE3 2 + angle_coeff @angle:hn-n3-n1 harmonic 64.085 110.170 # HF/6-31G* 1 + angle_coeff @angle:hn-n3-n2 harmonic 63.293 115.940 # SOURCE3 1 + angle_coeff @angle:hn-n3-n3 harmonic 61.180 107.680 # SOURCE3_SOURCE5 107 1.7630 + angle_coeff @angle:hn-n3-n4 harmonic 61.852 106.910 # SOURCE3_SOURCE5 18 0.7068 + angle_coeff @angle:hn-n3-n harmonic 62.520 108.120 # SOURCE3_SOURCE5 90 1.1435 + angle_coeff @angle:hn-n3-na harmonic 61.963 107.890 # SOURCE3 1 + angle_coeff @angle:hn-n3-nh harmonic 62.016 108.310 # SOURCE3_SOURCE5 85 1.2609 + angle_coeff @angle:hn-n3-no harmonic 63.767 104.780 # SOURCE3 3 1.1126 + angle_coeff @angle:hn-n3-o harmonic 65.058 113.320 # SOURCE3 3 4.3945 + angle_coeff @angle:hn-n3-oh harmonic 63.840 102.300 # SOURCE3_SOURCE5 14 0.6850 + angle_coeff @angle:hn-n3-os harmonic 62.667 102.750 # SOURCE3_SOURCE5 43 0.6086 + angle_coeff @angle:hn-n3-p2 harmonic 55.368 120.260 # SOURCE3 1 + angle_coeff @angle:hn-n3-p3 harmonic 54.032 116.890 # SOURCE3 9 3.8816 + angle_coeff @angle:hn-n3-p4 harmonic 56.121 113.050 # SOURCE3 2 + angle_coeff @angle:hn-n3-p5 harmonic 56.803 114.320 # SOURCE3_SOURCE5 63 1.6600 + angle_coeff @angle:hn-n3-s4 harmonic 42.895 109.140 # SOURCE3_SOURCE5 13 1.2903 + angle_coeff @angle:hn-n3-s harmonic 41.811 109.470 # SOURCE3 1 + angle_coeff @angle:hn-n3-s6 harmonic 45.126 109.600 # SOURCE4_SOURCE5 234 1.2605 + angle_coeff @angle:hn-n3-sh harmonic 43.414 108.670 # SOURCE3 3 2.5025 + angle_coeff @angle:hn-n3-ss harmonic 43.417 110.830 # SOURCE3_SOURCE5 14 1.1613 + angle_coeff @angle:hn-n3-sy harmonic 44.457 109.500 # SOURCE4_SOURCE5 617 0.8005 + angle_coeff @angle:i-n3-i harmonic 65.458 111.270 # SOURCE3 1 + angle_coeff @angle:n1-n3-n1 harmonic 111.350 113.210 # HF/6-31G* 1 + angle_coeff @angle:n2-n3-n2 harmonic 110.449 118.730 # SOURCE3 1 + angle_coeff @angle:n2-n3-o harmonic 113.356 114.910 # SOURCE3 1 + angle_coeff @angle:n3-n3-n3 harmonic 107.918 105.710 # SOURCE3 3 0.3561 + angle_coeff @angle:n4-n3-n4 harmonic 104.995 113.480 # SOURCE3 1 + angle_coeff @angle:n4-n3-nh harmonic 108.598 107.140 # SOURCE3 1 + angle_coeff @angle:na-n3-na harmonic 106.431 112.000 # SOURCE3 1 + angle_coeff @angle:nh-n3-nh harmonic 109.151 107.150 # SOURCE3 1 + angle_coeff @angle:n-n3-n harmonic 108.332 110.550 # SOURCE3 1 + angle_coeff @angle:no-n3-no harmonic 106.581 115.260 # SOURCE3 1 + angle_coeff @angle:oh-n3-oh harmonic 109.190 107.180 # SOURCE3 1 + angle_coeff @angle:o-n3-o harmonic 109.294 126.140 # SOURCE3 1 + angle_coeff @angle:o-n3-p2 harmonic 106.891 117.020 # SOURCE3 1 + angle_coeff @angle:o-n3-p4 harmonic 105.671 116.650 # SOURCE3 1 + angle_coeff @angle:o-n3-s4 harmonic 80.957 114.090 # SOURCE3 1 + angle_coeff @angle:o-n3-s6 harmonic 84.368 113.800 # SOURCE3 1 + angle_coeff @angle:o-n3-s harmonic 77.548 119.810 # SOURCE3 1 + angle_coeff @angle:os-n3-os harmonic 107.574 106.520 # SOURCE3 1 + angle_coeff @angle:p2-n3-p2 harmonic 103.056 130.130 # SOURCE3 1 + angle_coeff @angle:p3-n3-p3 harmonic 104.144 118.740 # SOURCE3 3 3.3755 + angle_coeff @angle:p4-n3-p4 harmonic 107.254 116.350 # SOURCE3 1 + angle_coeff @angle:p5-n3-p5 harmonic 107.603 119.420 # SOURCE3 1 + angle_coeff @angle:s4-n3-s4 harmonic 62.022 120.020 # SOURCE3 1 + angle_coeff @angle:s4-n3-s6 harmonic 63.190 120.950 # SOURCE3 1 + angle_coeff @angle:s6-n3-s6 harmonic 65.471 118.540 # SOURCE3_SOURCE5 18 1.1456 + angle_coeff @angle:sh-n3-sh harmonic 62.936 118.630 # SOURCE3 1 + angle_coeff @angle:sh-n3-ss harmonic 62.938 119.670 # SOURCE3 1 + angle_coeff @angle:s-n3-s harmonic 58.040 131.360 # SOURCE3 1 + angle_coeff @angle:ss-n3-ss harmonic 63.249 119.570 # SOURCE3 1 + angle_coeff @angle:br-n4-br harmonic 65.719 114.820 # SOURCE3 1 + angle_coeff @angle:br-n4-hn harmonic 41.251 108.440 # SOURCE3 7 0.5630 + angle_coeff @angle:c1-n4-c1 harmonic 67.454 113.870 # SOURCE3 1 + angle_coeff @angle:c1-n4-hn harmonic 48.997 110.190 # SOURCE3 7 1.0847 + angle_coeff @angle:c2-n4-c2 harmonic 63.556 112.580 # SOURCE3 1 + angle_coeff @angle:c2-n4-c3 harmonic 64.050 110.960 # SOURCE4 13 2.4632 + angle_coeff @angle:c2-n4-hn harmonic 46.094 110.370 # SOURCE3_SOURCE5 39 1.1227 + angle_coeff @angle:c3-n4-c3 harmonic 64.460 109.660 # SOURCE3_SOURCE5 2931 1.1695 + angle_coeff @angle:c3-n4-ca harmonic 64.770 110.530 # SOURCE4_SOURCE5 127 1.4968 + angle_coeff @angle:c3-n4-cc harmonic 64.438 111.040 # SOURCE4_SOURCE5 18 1.4876 + angle_coeff @angle:c3-n4-cl harmonic 71.792 108.040 # SOURCE3 3 + angle_coeff @angle:c3-n4-hn harmonic 46.193 110.110 # SOURCE3 100 1.3136 + angle_coeff @angle:c3-n4-n3 harmonic 83.568 107.700 # SOURCE3_SOURCE5 11 1.5498 + angle_coeff @angle:c3-n4-n4 harmonic 79.845 114.070 # SOURCE3 4 + angle_coeff @angle:c3-n4-n harmonic 82.738 109.740 # SOURCE4_SOURCE5 17 2.0520 + angle_coeff @angle:c3-n4-nh harmonic 81.141 111.730 # SOURCE3 1 + angle_coeff @angle:c3-n4-no harmonic 81.756 109.080 # SOURCE3 1 + angle_coeff @angle:c3-n4-o harmonic 84.145 110.520 # SOURCE3_SOURCE5 7 0.8910 + angle_coeff @angle:c3-n4-oh harmonic 82.047 113.730 # SOURCE3 1 + angle_coeff @angle:c3-n4-os harmonic 83.903 107.420 # SOURCE3 3 3.5920 + angle_coeff @angle:c3-n4-p2 harmonic 74.897 112.520 # SOURCE3 1 + angle_coeff @angle:c3-n4-p3 harmonic 77.458 110.730 # SOURCE3 3 2.1084 + angle_coeff @angle:c3-n4-p5 harmonic 78.172 113.220 # SOURCE3 3 0.4021 + angle_coeff @angle:c3-n4-s4 harmonic 58.766 108.230 # SOURCE3 3 0.4195 + angle_coeff @angle:c3-n4-s6 harmonic 59.297 111.560 # SOURCE3 3 1.8851 + angle_coeff @angle:c3-n4-s harmonic 60.776 113.550 # SOURCE3 1 + angle_coeff @angle:c3-n4-sh harmonic 60.690 115.810 # SOURCE3 1 + angle_coeff @angle:c3-n4-ss harmonic 61.231 113.680 # SOURCE3 3 1.1405 + angle_coeff @angle:ca-n4-ca harmonic 64.228 114.480 # SOURCE3 1 + angle_coeff @angle:ca-n4-hn harmonic 46.901 110.500 # SOURCE3_SOURCE5 23 1.4863 + angle_coeff @angle:c-n4-c harmonic 63.305 108.610 # SOURCE3 1 + angle_coeff @angle:c-n4-hn harmonic 44.970 111.120 # SOURCE3_SOURCE5 17 0.9627 + angle_coeff @angle:cl-n4-cl harmonic 79.101 114.910 # SOURCE3 1 + angle_coeff @angle:cl-n4-hn harmonic 48.065 108.870 # SOURCE3 7 0.7719 + angle_coeff @angle:f-n4-f harmonic 120.491 109.050 # SOURCE3 1 + angle_coeff @angle:f-n4-hn harmonic 67.122 108.390 # SOURCE3 4 + angle_coeff @angle:hn-n4-hn harmonic 40.020 108.300 # SOURCE3_SOURCE5 588 1.8224 + angle_coeff @angle:hn-n4-i harmonic 37.762 108.720 # SOURCE3 7 1.2717 + angle_coeff @angle:hn-n4-n1 harmonic 63.803 109.390 # HF/6-31G* 1 + angle_coeff @angle:hn-n4-n2 harmonic 52.071 109.680 # SOURCE3 19 0.6266 + angle_coeff @angle:hn-n4-n3 harmonic 60.801 110.400 # SOURCE3 11 0.7307 + angle_coeff @angle:hn-n4-n4 harmonic 59.235 108.660 # SOURCE3 18 1.2967 + angle_coeff @angle:hn-n4-n harmonic 61.091 109.080 # SOURCE3 13 1.6047 + angle_coeff @angle:hn-n4-na harmonic 60.973 109.090 # SOURCE3_SOURCE5 31 1.0459 + angle_coeff @angle:hn-n4-nh harmonic 59.568 109.920 # SOURCE3 12 0.7304 + angle_coeff @angle:hn-n4-no harmonic 60.590 104.380 # SOURCE3 2 + angle_coeff @angle:hn-n4-o harmonic 63.200 111.350 # SOURCE3_SOURCE5 11 1.4866 + angle_coeff @angle:hn-n4-oh harmonic 62.612 108.090 # SOURCE3 6 1.6728 + angle_coeff @angle:hn-n4-os harmonic 61.427 109.390 # SOURCE3 10 1.4403 + angle_coeff @angle:hn-n4-p2 harmonic 48.678 110.500 # SOURCE3 25 1.0664 + angle_coeff @angle:hn-n4-p3 harmonic 50.742 109.890 # SOURCE3 10 2.3870 + angle_coeff @angle:hn-n4-p4 harmonic 48.617 111.330 # SOURCE3 3 + angle_coeff @angle:hn-n4-p5 harmonic 52.339 110.000 # SOURCE3 10 1.0282 + angle_coeff @angle:hn-n4-py harmonic 48.319 117.890 # SOURCE3 8 + angle_coeff @angle:hn-n4-s4 harmonic 37.298 110.100 # SOURCE3 6 0.8471 + angle_coeff @angle:hn-n4-s harmonic 41.320 106.890 # SOURCE3 6 1.0775 + angle_coeff @angle:hn-n4-s6 harmonic 38.875 108.940 # SOURCE3 10 0.5715 + angle_coeff @angle:hn-n4-sh harmonic 41.549 108.560 # SOURCE3 6 0.8535 + angle_coeff @angle:hn-n4-ss harmonic 41.406 109.170 # SOURCE3 10 0.8455 + angle_coeff @angle:i-n4-i harmonic 64.315 118.490 # SOURCE3 1 + angle_coeff @angle:n1-n4-n1 harmonic 111.792 110.670 # HF/6-31G* 1 + angle_coeff @angle:n2-n4-n2 harmonic 91.394 108.640 # SOURCE3 1 + angle_coeff @angle:n3-n4-n3 harmonic 106.128 111.070 # SOURCE3 1 + angle_coeff @angle:n4-n4-n4 harmonic 100.290 115.490 # SOURCE3 1 + angle_coeff @angle:na-n4-na harmonic 101.917 119.600 # SOURCE3 1 + angle_coeff @angle:nh-n4-nh harmonic 104.319 109.380 # SOURCE3 1 + angle_coeff @angle:n-n4-n harmonic 102.552 118.620 # SOURCE3 1 + angle_coeff @angle:oh-n4-oh harmonic 109.836 108.190 # SOURCE3 1 + angle_coeff @angle:o-n4-o harmonic 106.848 120.970 # SOURCE3 1 + angle_coeff @angle:os-n4-os harmonic 110.159 104.400 # SOURCE3 1 + angle_coeff @angle:p2-n4-p2 harmonic 94.721 113.910 # SOURCE3 2 + angle_coeff @angle:p3-n4-p3 harmonic 94.786 121.380 # SOURCE3 1 + angle_coeff @angle:p5-n4-p5 harmonic 103.704 107.020 # SOURCE3 1 + angle_coeff @angle:py-n4-py harmonic 123.558 69.790 # SOURCE3 2 + angle_coeff @angle:s4-n4-s4 harmonic 56.264 115.430 # SOURCE3 1 + angle_coeff @angle:s6-n4-s6 harmonic 59.515 109.510 # SOURCE3 1 + angle_coeff @angle:sh-n4-sh harmonic 62.034 112.590 # SOURCE3 1 + angle_coeff @angle:s-n4-s harmonic 58.304 124.550 # SOURCE3 1 + angle_coeff @angle:ss-n4-ss harmonic 62.955 109.200 # SOURCE3 1 + angle_coeff @angle:br-na-br harmonic 61.086 123.000 # SOURCE3 1 + angle_coeff @angle:br-na-c2 harmonic 64.788 100.480 # SOURCE3 2 1.0536 + angle_coeff @angle:br-na-ca harmonic 58.177 124.810 # SOURCE3 1 + angle_coeff @angle:br-na-cc harmonic 58.230 124.620 # SOURCE3 3 0.5348 + angle_coeff @angle:br-na-cd harmonic 58.230 124.620 # SOURCE3 3 + angle_coeff @angle:br-na-nc harmonic 74.547 119.420 # SOURCE3 4 1.6703 + angle_coeff @angle:br-na-nd harmonic 74.550 119.420 # SOURCE3 4 + angle_coeff @angle:br-na-os harmonic 79.164 104.990 # SOURCE3 1 + angle_coeff @angle:br-na-p2 harmonic 78.377 121.010 # SOURCE3 1 + angle_coeff @angle:br-na-pc harmonic 78.871 120.260 # SOURCE3 3 2.1456 + angle_coeff @angle:br-na-pd harmonic 78.871 120.260 # SOURCE3 3 + angle_coeff @angle:br-na-ss harmonic 63.599 112.280 # SOURCE3 1 + angle_coeff @angle:c1-na-c1 harmonic 69.174 117.200 # SOURCE3 1 + angle_coeff @angle:c1-na-c2 harmonic 65.944 125.200 # SOURCE3 1 + angle_coeff @angle:c1-na-ca harmonic 67.645 120.570 # SOURCE3 1 + angle_coeff @angle:c1-na-cc harmonic 67.523 121.350 # SOURCE3 6 0.6517 + angle_coeff @angle:c1-na-cd harmonic 67.523 121.350 # SOURCE3 6 0.6517 + angle_coeff @angle:c1-na-nc harmonic 85.715 120.240 # SOURCE3 4 1.6849 + angle_coeff @angle:c1-na-nd harmonic 85.768 120.240 # SOURCE3 4 + angle_coeff @angle:c1-na-os harmonic 87.875 106.960 # SOURCE3 2 + angle_coeff @angle:c1-na-p2 harmonic 79.771 122.250 # SOURCE3 1 + angle_coeff @angle:c1-na-pc harmonic 80.652 121.480 # SOURCE3 3 2.1681 + angle_coeff @angle:c1-na-pd harmonic 80.652 121.480 # SOURCE3 3 + angle_coeff @angle:c1-na-ss harmonic 63.670 118.300 # SOURCE3 1 + angle_coeff @angle:c2-na-c2 harmonic 69.273 110.370 # SOURCE3 6 0.5121 + angle_coeff @angle:c2-na-c3 harmonic 65.723 117.200 # SOURCE3 2 + angle_coeff @angle:c2-na-ca harmonic 65.505 124.970 # SOURCE4_SOURCE5 19 0.9360 + angle_coeff @angle:c2-na-cc harmonic 65.181 126.550 # SOURCE3_SOURCE5 47 1.6996 + angle_coeff @angle:c2-na-cd harmonic 65.181 126.550 # SOURCE3_SOURCE5 47 1.6996 + angle_coeff @angle:c2-na-cl harmonic 73.039 101.010 # SOURCE3 2 1.5799 + angle_coeff @angle:c2-na-f harmonic 90.731 103.110 # SOURCE3 1 + angle_coeff @angle:c2-na-hn harmonic 47.660 119.280 # SOURCE3 14 6.6027 + angle_coeff @angle:c2-na-i harmonic 62.480 106.740 # SOURCE3 1 + angle_coeff @angle:c2-na-n1 harmonic 83.043 124.810 # HF/6-31G* 1 + angle_coeff @angle:c2-na-n2 harmonic 82.486 125.000 # SOURCE3 1 + angle_coeff @angle:c2-na-n3 harmonic 81.036 124.800 # SOURCE3 1 + angle_coeff @angle:c2-na-n4 harmonic 81.740 121.320 # SOURCE3 1 + angle_coeff @angle:c2-na-n harmonic 81.447 124.700 # SOURCE3 1 + angle_coeff @angle:c2-na-na harmonic 81.658 124.600 # SOURCE3 1 + angle_coeff @angle:c2-na-nc harmonic 84.246 120.800 # CORR_SOURCE5 5 1.0225 + angle_coeff @angle:c2-na-nd harmonic 84.294 120.800 # CORR_SOURCE5 5 1.0225 + angle_coeff @angle:c2-na-nh harmonic 81.563 124.980 # SOURCE3 1 + angle_coeff @angle:c2-na-no harmonic 80.798 124.200 # SOURCE3 1 + angle_coeff @angle:c2-na-o harmonic 85.559 125.900 # SOURCE3 1 + angle_coeff @angle:c2-na-oh harmonic 82.136 123.900 # SOURCE3 1 + angle_coeff @angle:c2-na-os harmonic 85.429 110.330 # SOURCE3 4 3.2172 + angle_coeff @angle:c2-na-p2 harmonic 79.329 122.140 # SOURCE3 1 + angle_coeff @angle:c2-na-p3 harmonic 77.626 126.100 # SOURCE3 1 + angle_coeff @angle:c2-na-p4 harmonic 84.849 125.000 # SOURCE3 1 + angle_coeff @angle:c2-na-p5 harmonic 79.565 125.100 # SOURCE3 1 + angle_coeff @angle:c2-na-pc harmonic 80.116 121.560 # SOURCE3 3 1.6252 + angle_coeff @angle:c2-na-pd harmonic 80.116 121.560 # SOURCE3 3 + angle_coeff @angle:c2-na-s4 harmonic 59.943 124.900 # SOURCE3 1 + angle_coeff @angle:c2-na-s6 harmonic 61.964 124.400 # SOURCE3 1 + angle_coeff @angle:c2-na-s harmonic 60.479 125.800 # SOURCE3 1 + angle_coeff @angle:c2-na-sh harmonic 61.837 125.100 # SOURCE3 1 + angle_coeff @angle:c2-na-ss harmonic 64.023 115.530 # SOURCE3 5 1.4036 + angle_coeff @angle:c3-na-c3 harmonic 62.214 125.590 # SOURCE3 1 + angle_coeff @angle:c3-na-ca harmonic 64.155 124.360 # SOURCE3 5 4.2557 + angle_coeff @angle:c3-na-cc harmonic 63.695 126.460 # SOURCE3_SOURCE5 2025 1.8293 + angle_coeff @angle:c3-na-cd harmonic 63.695 126.460 # SOURCE3_SOURCE5 2025 1.8293 + angle_coeff @angle:c3-na-cp harmonic 65.414 119.620 # SOURCE4_SOURCE5 17 0.4924 + angle_coeff @angle:c3-na-n2 harmonic 82.460 119.240 # SOURCE4_SOURCE5 15 0.8410 + angle_coeff @angle:c3-na-n harmonic 83.711 112.880 # SOURCE4_SOURCE5 34 0.6363 + angle_coeff @angle:c3-na-nc harmonic 82.430 120.180 # SOURCE3_SOURCE5 266 0.9487 + angle_coeff @angle:c3-na-nd harmonic 82.472 120.180 # SOURCE3_SOURCE5 266 0.9487 + angle_coeff @angle:c3-na-os harmonic 86.002 104.390 # SOURCE3 3 1.2017 + angle_coeff @angle:c3-na-p2 harmonic 78.161 123.120 # SOURCE3 1 + angle_coeff @angle:c3-na-pc harmonic 79.034 122.110 # SOURCE3 3 2.8504 + angle_coeff @angle:c3-na-pd harmonic 79.034 122.110 # SOURCE3 3 + angle_coeff @angle:c3-na-sh harmonic 65.096 110.280 # SOURCE3 1 + angle_coeff @angle:c3-na-ss harmonic 64.618 110.870 # SOURCE3 3 0.8260 + angle_coeff @angle:ca-na-ca harmonic 67.261 120.050 # SOURCE4_SOURCE5 899 1.7177 + angle_coeff @angle:ca-na-cc harmonic 69.377 113.150 # SOURCE3 18 9.8644 + angle_coeff @angle:ca-na-cd harmonic 69.377 113.150 # SOURCE3 18 9.8644 + angle_coeff @angle:ca-na-cl harmonic 65.846 124.790 # SOURCE3 1 + angle_coeff @angle:ca-na-cp harmonic 67.035 120.860 # SOURCE4_SOURCE5 58 1.3836 + angle_coeff @angle:ca-na-cx harmonic 64.141 124.590 # SOURCE4_SOURCE5 51 1.7589 + angle_coeff @angle:ca-na-f harmonic 85.915 116.400 # SOURCE3 1 + angle_coeff @angle:ca-na-hn harmonic 46.979 125.540 # SOURCE4_SOURCE5 1396 1.1217 + angle_coeff @angle:ca-na-i harmonic 58.530 121.620 # SOURCE3 1 + angle_coeff @angle:ca-na-n2 harmonic 85.072 119.070 # SOURCE4_SOURCE5 19 2.0667 + angle_coeff @angle:ca-na-n4 harmonic 82.602 120.190 # SOURCE3 1 + angle_coeff @angle:ca-na-n harmonic 82.849 122.000 # SOURCE3 1 + angle_coeff @angle:ca-na-na harmonic 82.443 123.760 # SOURCE3 1 + angle_coeff @angle:ca-na-nb harmonic 84.426 122.640 # SOURCE4_SOURCE5 30 1.1363 + angle_coeff @angle:ca-na-nc harmonic 85.867 117.850 # SOURCE3 6 3.6536 + angle_coeff @angle:ca-na-nd harmonic 85.918 117.850 # SOURCE3 6 + angle_coeff @angle:ca-na-nh harmonic 82.258 124.410 # SOURCE4_SOURCE5 15 1.3695 + angle_coeff @angle:ca-na-o harmonic 88.288 120.170 # SOURCE4_SOURCE5 161 1.3927 + angle_coeff @angle:ca-na-oh harmonic 83.969 120.050 # SOURCE3_SOURCE5 6 2.2969 + angle_coeff @angle:ca-na-os harmonic 86.259 109.460 # SOURCE3 1 + angle_coeff @angle:ca-na-p2 harmonic 78.367 125.850 # SOURCE3 1 + angle_coeff @angle:ca-na-p3 harmonic 78.367 124.380 # SOURCE3 1 + angle_coeff @angle:ca-na-p4 harmonic 85.239 124.970 # SOURCE3 1 + angle_coeff @angle:ca-na-p5 harmonic 80.389 123.300 # SOURCE3 1 + angle_coeff @angle:ca-na-pc harmonic 80.162 122.130 # SOURCE3 3 2.2393 + angle_coeff @angle:ca-na-pd harmonic 80.162 122.130 # SOURCE3 3 + angle_coeff @angle:ca-na-py harmonic 75.307 140.880 # SOURCE3 2 + angle_coeff @angle:ca-na-s4 harmonic 62.021 117.230 # SOURCE3 1 + angle_coeff @angle:ca-na-s6 harmonic 63.097 120.690 # SOURCE3 1 + angle_coeff @angle:ca-na-s harmonic 60.676 125.640 # SOURCE3 1 + angle_coeff @angle:ca-na-sh harmonic 61.938 125.440 # SOURCE3 1 + angle_coeff @angle:ca-na-ss harmonic 60.549 129.920 # SOURCE4_SOURCE5 17 0.1432 + angle_coeff @angle:cc-na-cc harmonic 70.492 109.900 # SOURCE3 109 1.5547 + angle_coeff @angle:cc-na-cd harmonic 65.316 128.010 # SOURCE3 1 + angle_coeff @angle:cc-na-ce harmonic 64.694 126.610 # SOURCE4_SOURCE5 16 0.5158 + angle_coeff @angle:cc-na-cl harmonic 65.922 124.610 # SOURCE3 3 0.5208 + angle_coeff @angle:cc-na-f harmonic 85.431 118.030 # SOURCE3 4 0.3081 + angle_coeff @angle:cc-na-hn harmonic 47.101 125.500 # CORR_SOURCE5 1758 1.2247 + angle_coeff @angle:cc-na-i harmonic 57.570 125.700 # SOURCE3 6 0.7821 + angle_coeff @angle:cc-na-n2 harmonic 84.478 121.090 # SOURCE3_SOURCE5 21 1.2340 + angle_coeff @angle:cc-na-n4 harmonic 82.458 120.910 # SOURCE3_SOURCE5 16 2.5151 + angle_coeff @angle:cc-na-n harmonic 87.346 110.050 # SOURCE3_SOURCE5 63 1.0193 + angle_coeff @angle:cc-na-na harmonic 84.774 117.360 # SOURCE3_SOURCE5 38 0.6452 + angle_coeff @angle:cc-na-nc harmonic 88.067 112.360 # SOURCE3_SOURCE5 209 2.0210 + angle_coeff @angle:cc-na-nd harmonic 83.137 126.230 # CORR_SOURCE5 157 1.3576 + angle_coeff @angle:cc-na-nh harmonic 82.640 123.590 # SOURCE3_SOURCE5 33 0.7437 + angle_coeff @angle:cc-na-no harmonic 81.621 123.440 # SOURCE3_SOURCE5 15 0.5273 + angle_coeff @angle:cc-na-o harmonic 86.644 125.210 # SOURCE3 10 0.0124 + angle_coeff @angle:cc-na-oh harmonic 83.278 122.380 # SOURCE3 10 0.1570 + angle_coeff @angle:cc-na-os harmonic 83.586 116.860 # CORR 48 + angle_coeff @angle:cc-na-p2 harmonic 78.409 125.860 # SOURCE3 14 2.2993 + angle_coeff @angle:cc-na-p3 harmonic 78.138 125.250 # SOURCE3 8 0.1998 + angle_coeff @angle:cc-na-p4 harmonic 84.394 127.730 # SOURCE3 7 3.6077 + angle_coeff @angle:cc-na-p5 harmonic 79.988 124.700 # SOURCE3 13 1.4225 + angle_coeff @angle:cc-na-s4 harmonic 61.070 121.030 # SOURCE3 10 0.5589 + angle_coeff @angle:cc-na-s6 harmonic 62.402 123.550 # SOURCE3_SOURCE5 18 0.8360 + angle_coeff @angle:cc-na-s harmonic 60.705 125.660 # SOURCE3 8 0.1880 + angle_coeff @angle:cc-na-sh harmonic 62.346 123.960 # SOURCE3 10 0.3424 + angle_coeff @angle:cc-na-ss harmonic 62.745 121.130 # CORR_SOURCE5 13 0.6360 + angle_coeff @angle:cd-na-cd harmonic 70.492 109.900 # SOURCE3 109 1.5547 + angle_coeff @angle:cd-na-cl harmonic 65.922 124.610 # SOURCE3 3 + angle_coeff @angle:cd-na-f harmonic 85.431 118.030 # SOURCE3 4 0.3081 + angle_coeff @angle:cd-na-hn harmonic 47.101 125.500 # CORR_SOURCE5 1758 1.2247 + angle_coeff @angle:cd-na-i harmonic 57.570 125.700 # SOURCE3 6 0.7821 + angle_coeff @angle:cd-na-n2 harmonic 84.478 121.090 # SOURCE3_SOURCE5 21 1.2340 + angle_coeff @angle:cd-na-n4 harmonic 82.458 120.910 # SOURCE3_SOURCE5 16 2.5151 + angle_coeff @angle:cd-na-n harmonic 87.346 110.050 # SOURCE3_SOURCE5 63 1.0193 + angle_coeff @angle:cd-na-na harmonic 84.774 117.360 # SOURCE3_SOURCE5 38 0.6452 + angle_coeff @angle:cd-na-nc harmonic 83.088 126.230 # CORR_SOURCE5 157 1.3576 + angle_coeff @angle:cd-na-nd harmonic 88.120 112.360 # SOURCE3_SOURCE5 209 2.0210 + angle_coeff @angle:cd-na-nh harmonic 82.624 123.640 # SOURCE3_SOURCE5 34 0.8283 + angle_coeff @angle:cd-na-no harmonic 81.621 123.440 # SOURCE3_SOURCE5 15 0.5273 + angle_coeff @angle:cd-na-o harmonic 86.644 125.210 # SOURCE3 10 0.0124 + angle_coeff @angle:cd-na-oh harmonic 83.278 122.380 # SOURCE3 10 0.1570 + angle_coeff @angle:cd-na-os harmonic 83.586 116.860 # CORR 48 + angle_coeff @angle:cd-na-p2 harmonic 78.409 125.860 # SOURCE3 14 2.2993 + angle_coeff @angle:cd-na-p3 harmonic 78.138 125.250 # SOURCE3 8 0.1998 + angle_coeff @angle:cd-na-p4 harmonic 84.394 127.730 # SOURCE3 7 + angle_coeff @angle:cd-na-p5 harmonic 79.988 124.700 # SOURCE3 13 1.4225 + angle_coeff @angle:cd-na-s4 harmonic 61.070 121.030 # SOURCE3 10 0.5589 + angle_coeff @angle:cd-na-s6 harmonic 62.402 123.550 # SOURCE3_SOURCE5 18 0.8360 + angle_coeff @angle:cd-na-s harmonic 60.705 125.660 # SOURCE3 8 0.1880 + angle_coeff @angle:cd-na-sh harmonic 62.346 123.960 # SOURCE3 10 0.3424 + angle_coeff @angle:cd-na-ss harmonic 62.745 121.130 # CORR_SOURCE5 13 0.6360 + angle_coeff @angle:cl-na-cl harmonic 73.099 122.800 # SOURCE3 1 + angle_coeff @angle:cl-na-nc harmonic 84.560 119.360 # SOURCE3 4 1.7128 + angle_coeff @angle:cl-na-nd harmonic 84.574 119.360 # SOURCE3 4 + angle_coeff @angle:cl-na-os harmonic 88.543 106.580 # SOURCE3 1 + angle_coeff @angle:cl-na-p2 harmonic 86.459 121.290 # SOURCE3 1 + angle_coeff @angle:cl-na-pc harmonic 87.107 120.510 # SOURCE3 3 2.1985 + angle_coeff @angle:cl-na-pd harmonic 87.107 120.510 # SOURCE3 3 + angle_coeff @angle:cl-na-ss harmonic 70.427 111.910 # SOURCE3 1 + angle_coeff @angle:f-na-f harmonic 106.388 120.200 # SOURCE3 1 + angle_coeff @angle:f-na-nc harmonic 107.856 118.050 # SOURCE3 4 1.7931 + angle_coeff @angle:f-na-nd harmonic 107.917 118.050 # SOURCE3 4 + angle_coeff @angle:f-na-os harmonic 111.494 103.860 # SOURCE3 1 + angle_coeff @angle:f-na-p2 harmonic 101.527 119.950 # SOURCE3 1 + angle_coeff @angle:f-na-pc harmonic 102.647 119.100 # SOURCE3 3 2.3967 + angle_coeff @angle:f-na-pd harmonic 102.647 119.100 # SOURCE3 3 + angle_coeff @angle:f-na-ss harmonic 83.972 108.010 # SOURCE3 1 + angle_coeff @angle:hn-na-hn harmonic 39.315 116.800 # SOURCE3 1 + angle_coeff @angle:hn-na-n harmonic 61.525 111.440 # SOURCE4_SOURCE5 14 1.2883 + angle_coeff @angle:hn-na-nc harmonic 61.377 119.550 # SOURCE3_SOURCE5 196 1.0024 + angle_coeff @angle:hn-na-nd harmonic 61.443 119.550 # SOURCE3_SOURCE5 196 1.0024 + angle_coeff @angle:hn-na-os harmonic 62.765 102.120 # SOURCE3_SOURCE5 20 2.5614 + angle_coeff @angle:hn-na-p2 harmonic 52.077 122.520 # SOURCE3 1 + angle_coeff @angle:hn-na-pc harmonic 52.878 121.480 # SOURCE3 3 2.9355 + angle_coeff @angle:hn-na-pd harmonic 52.878 121.480 # SOURCE3 3 + angle_coeff @angle:hn-na-ss harmonic 42.530 113.950 # SOURCE3 1 + angle_coeff @angle:i-na-i harmonic 63.587 124.200 # SOURCE3 1 + angle_coeff @angle:i-na-nc harmonic 73.745 120.030 # SOURCE3 4 2.0032 + angle_coeff @angle:i-na-nd harmonic 73.742 120.030 # SOURCE3 4 + angle_coeff @angle:i-na-os harmonic 77.062 109.910 # SOURCE3 1 + angle_coeff @angle:i-na-p2 harmonic 78.740 122.280 # SOURCE3 1 + angle_coeff @angle:i-na-pc harmonic 79.219 121.400 # SOURCE3 3 2.4763 + angle_coeff @angle:i-na-pd harmonic 79.219 121.400 # SOURCE3 3 + angle_coeff @angle:i-na-ss harmonic 62.502 118.400 # SOURCE3 1 + angle_coeff @angle:n2-na-n2 harmonic 108.256 116.710 # SOURCE3 1 + angle_coeff @angle:n2-na-nc harmonic 107.238 119.960 # SOURCE3 4 4.5041 + angle_coeff @angle:n2-na-nd harmonic 107.304 119.960 # SOURCE3 4 + angle_coeff @angle:n2-na-os harmonic 107.573 111.530 # SOURCE3 1 + angle_coeff @angle:n2-na-p2 harmonic 98.756 124.880 # SOURCE3 1 + angle_coeff @angle:n2-na-pc harmonic 100.212 123.180 # SOURCE3 3 4.7947 + angle_coeff @angle:n2-na-pd harmonic 100.212 123.180 # SOURCE3 3 + angle_coeff @angle:n2-na-ss harmonic 77.611 124.640 # SOURCE3 1 + angle_coeff @angle:n3-na-n3 harmonic 101.150 124.000 # SOURCE3 1 + angle_coeff @angle:n4-na-n4 harmonic 105.460 111.700 # SOURCE3 1 + angle_coeff @angle:n4-na-nc harmonic 106.051 116.440 # SOURCE3 4 3.6604 + angle_coeff @angle:n4-na-nd harmonic 106.108 116.440 # SOURCE3 4 + angle_coeff @angle:n4-na-os harmonic 109.494 102.970 # SOURCE3 1 + angle_coeff @angle:n4-na-p2 harmonic 98.207 123.560 # SOURCE3 1 + angle_coeff @angle:n4-na-pc harmonic 99.557 121.980 # SOURCE3 3 4.4884 + angle_coeff @angle:n4-na-pd harmonic 99.557 121.980 # SOURCE3 3 + angle_coeff @angle:na-na-na harmonic 102.688 123.600 # SOURCE3 1 + angle_coeff @angle:na-na-nc harmonic 106.027 119.640 # SOURCE3 4 1.6920 + angle_coeff @angle:na-na-nd harmonic 106.088 119.640 # SOURCE3 4 + angle_coeff @angle:na-na-os harmonic 107.416 109.470 # SOURCE3 1 + angle_coeff @angle:na-na-p2 harmonic 99.520 121.720 # SOURCE3 1 + angle_coeff @angle:na-na-pc harmonic 100.604 120.910 # SOURCE3 3 2.3033 + angle_coeff @angle:na-na-pd harmonic 100.604 120.910 # SOURCE3 3 + angle_coeff @angle:na-na-ss harmonic 79.845 116.500 # SOURCE3 1 + angle_coeff @angle:nc-na-nc harmonic 109.391 116.300 # SOURCE3_SOURCE5 57 1.3191 + angle_coeff @angle:nc-na-nd harmonic 106.540 122.760 # SOURCE4_SOURCE5 12 0.1496 + angle_coeff @angle:nc-na-nh harmonic 105.667 120.550 # SOURCE3 8 1.1436 + angle_coeff @angle:nc-na-no harmonic 104.829 119.210 # SOURCE3_SOURCE5 9 1.2751 + angle_coeff @angle:nc-na-o harmonic 110.789 122.790 # SOURCE3 6 1.3154 + angle_coeff @angle:nc-na-oh harmonic 106.562 119.220 # SOURCE3 4 1.7201 + angle_coeff @angle:nc-na-os harmonic 104.244 119.650 # SOURCE3 4 1.5019 + angle_coeff @angle:nc-na-p2 harmonic 100.917 119.990 # SOURCE3 4 3.6009 + angle_coeff @angle:nc-na-p3 harmonic 100.275 120.070 # SOURCE3 4 3.7188 + angle_coeff @angle:nc-na-p4 harmonic 109.789 119.770 # SOURCE3 3 0.3747 + angle_coeff @angle:nc-na-p5 harmonic 102.963 118.950 # SOURCE3 4 3.1194 + angle_coeff @angle:nc-na-pc harmonic 102.284 118.660 # SOURCE3 27 1.5082 + angle_coeff @angle:nc-na-s4 harmonic 77.292 119.200 # SOURCE3 4 2.3841 + angle_coeff @angle:nc-na-s6 harmonic 79.850 119.240 # SOURCE3 4 2.2262 + angle_coeff @angle:nc-na-s harmonic 77.325 122.260 # SOURCE3 4 0.9173 + angle_coeff @angle:nc-na-sh harmonic 79.494 120.500 # SOURCE3 4 1.5016 + angle_coeff @angle:nc-na-ss harmonic 79.073 120.500 # SOURCE3 4 1.5615 + angle_coeff @angle:nd-na-nd harmonic 109.528 116.300 # SOURCE3_SOURCE5 57 1.3191 + angle_coeff @angle:nd-na-nh harmonic 105.728 120.550 # SOURCE3 8 + angle_coeff @angle:nd-na-no harmonic 104.885 119.210 # SOURCE3_SOURCE5 5 1.0113 + angle_coeff @angle:nd-na-o harmonic 110.874 122.790 # SOURCE3 6 + angle_coeff @angle:nd-na-oh harmonic 106.624 119.220 # SOURCE3 4 + angle_coeff @angle:nd-na-os harmonic 104.299 119.650 # SOURCE3 4 + angle_coeff @angle:nd-na-p2 harmonic 100.941 119.990 # SOURCE3 4 + angle_coeff @angle:nd-na-p3 harmonic 100.297 120.070 # SOURCE3 4 + angle_coeff @angle:nd-na-p4 harmonic 109.833 119.770 # SOURCE3 3 + angle_coeff @angle:nd-na-p5 harmonic 102.991 118.950 # SOURCE3 4 + angle_coeff @angle:nd-na-pd harmonic 102.309 118.660 # SOURCE3 27 + angle_coeff @angle:nd-na-s4 harmonic 77.307 119.200 # SOURCE3 4 + angle_coeff @angle:nd-na-s6 harmonic 79.870 119.240 # SOURCE3 4 + angle_coeff @angle:nd-na-s harmonic 77.342 122.260 # SOURCE3 4 + angle_coeff @angle:nd-na-sh harmonic 79.514 120.500 # SOURCE3 4 + angle_coeff @angle:nd-na-ss harmonic 79.092 120.500 # SOURCE3 4 + angle_coeff @angle:nh-na-nh harmonic 102.761 123.600 # SOURCE3 1 + angle_coeff @angle:nh-na-os harmonic 106.530 111.370 # SOURCE3 1 + angle_coeff @angle:nh-na-p2 harmonic 99.889 120.860 # SOURCE3 1 + angle_coeff @angle:nh-na-pc harmonic 100.842 120.380 # SOURCE3 6 1.3513 + angle_coeff @angle:nh-na-pd harmonic 100.842 120.380 # SOURCE3 6 + angle_coeff @angle:nh-na-ss harmonic 81.320 112.350 # SOURCE3 2 5.2951 + angle_coeff @angle:n-na-n harmonic 102.160 123.800 # SOURCE3 1 + angle_coeff @angle:n-na-nc harmonic 105.685 119.850 # SOURCE3 4 1.6156 + angle_coeff @angle:n-na-nd harmonic 105.745 119.850 # SOURCE3 4 + angle_coeff @angle:no-na-no harmonic 100.609 122.800 # SOURCE3 1 + angle_coeff @angle:no-na-os harmonic 107.653 106.550 # SOURCE3 1 + angle_coeff @angle:no-na-pc harmonic 100.336 120.110 # SOURCE3 3 2.0821 + angle_coeff @angle:no-na-pd harmonic 100.336 120.110 # SOURCE3 3 + angle_coeff @angle:n-na-os harmonic 109.608 104.710 # SOURCE3 1 + angle_coeff @angle:no-na-ss harmonic 79.903 114.950 # SOURCE3 1 + angle_coeff @angle:n-na-p2 harmonic 99.572 121.350 # SOURCE3 1 + angle_coeff @angle:n-na-pc harmonic 100.611 120.640 # SOURCE3 3 2.0168 + angle_coeff @angle:n-na-pd harmonic 100.611 120.640 # SOURCE3 3 + angle_coeff @angle:n-na-ss harmonic 79.899 116.100 # SOURCE3 1 + angle_coeff @angle:oh-na-oh harmonic 103.905 122.200 # SOURCE3 1 + angle_coeff @angle:oh-na-p2 harmonic 100.050 120.760 # SOURCE3 1 + angle_coeff @angle:oh-na-pc harmonic 101.133 119.990 # SOURCE3 3 2.1734 + angle_coeff @angle:oh-na-pd harmonic 101.133 119.990 # SOURCE3 3 + angle_coeff @angle:oh-na-ss harmonic 81.173 113.040 # SOURCE3 1 + angle_coeff @angle:o-na-o harmonic 114.875 126.200 # SOURCE3 1 + angle_coeff @angle:o-na-os harmonic 108.116 118.780 # SOURCE3_SOURCE5 6 0.4047 + angle_coeff @angle:o-na-p2 harmonic 100.973 122.800 # SOURCE3 1 + angle_coeff @angle:o-na-pc harmonic 102.067 122.340 # SOURCE3 3 1.2908 + angle_coeff @angle:o-na-pd harmonic 102.067 122.340 # SOURCE3 3 + angle_coeff @angle:os-na-os harmonic 108.379 104.450 # SOURCE3 2 0.0983 + angle_coeff @angle:os-na-p2 harmonic 100.391 117.860 # SOURCE3 1 + angle_coeff @angle:os-na-p3 harmonic 105.930 104.700 # SOURCE3 1 + angle_coeff @angle:os-na-p5 harmonic 104.736 111.410 # SOURCE3 1 + angle_coeff @angle:os-na-pc harmonic 100.242 119.910 # SOURCE3 3 1.9002 + angle_coeff @angle:os-na-pd harmonic 100.242 119.910 # SOURCE3 3 + angle_coeff @angle:os-na-s4 harmonic 81.006 105.880 # SOURCE3 2 + angle_coeff @angle:os-na-s6 harmonic 81.137 112.000 # SOURCE3 2 + angle_coeff @angle:os-na-ss harmonic 81.670 109.640 # SOURCE3 3 4.1395 + angle_coeff @angle:p2-na-p2 harmonic 102.084 120.910 # SOURCE3 1 + angle_coeff @angle:p2-na-p3 harmonic 100.105 124.800 # SOURCE3 1 + angle_coeff @angle:p2-na-p5 harmonic 101.778 123.990 # SOURCE3 1 + angle_coeff @angle:p2-na-pc harmonic 102.658 120.720 # SOURCE3 3 0.2407 + angle_coeff @angle:p2-na-pd harmonic 102.658 120.720 # SOURCE3 3 + angle_coeff @angle:p2-na-s4 harmonic 78.032 122.470 # SOURCE3 1 + angle_coeff @angle:p2-na-s6 harmonic 79.617 122.500 # SOURCE3 1 + angle_coeff @angle:p2-na-s harmonic 78.874 121.850 # SOURCE3 1 + angle_coeff @angle:p2-na-sh harmonic 79.900 121.750 # SOURCE3 1 + angle_coeff @angle:p2-na-ss harmonic 79.600 121.880 # SOURCE3 1 + angle_coeff @angle:p3-na-p3 harmonic 99.027 126.600 # SOURCE3 1 + angle_coeff @angle:p3-na-pc harmonic 101.182 123.320 # SOURCE3 3 4.1781 + angle_coeff @angle:p3-na-pd harmonic 101.182 123.320 # SOURCE3 3 + angle_coeff @angle:p5-na-p5 harmonic 102.554 124.600 # SOURCE3 1 + angle_coeff @angle:p5-na-pc harmonic 102.835 122.690 # SOURCE3 3 3.6738 + angle_coeff @angle:p5-na-pd harmonic 102.835 122.690 # SOURCE3 3 + angle_coeff @angle:p5-na-ss harmonic 81.516 118.520 # SOURCE3 1 + angle_coeff @angle:pc-na-pc harmonic 103.141 120.780 # SOURCE3 27 1.6457 + angle_coeff @angle:pc-na-s4 harmonic 78.694 121.510 # SOURCE3 3 2.7242 + angle_coeff @angle:pc-na-s6 harmonic 80.329 121.550 # SOURCE3 3 2.7065 + angle_coeff @angle:pc-na-s harmonic 79.371 121.470 # SOURCE3 3 1.0668 + angle_coeff @angle:pc-na-sh harmonic 80.524 121.080 # SOURCE3 3 1.8942 + angle_coeff @angle:pc-na-ss harmonic 80.219 121.200 # SOURCE3 3 1.9295 + angle_coeff @angle:pd-na-pd harmonic 103.141 120.780 # SOURCE3 27 + angle_coeff @angle:pd-na-s4 harmonic 78.694 121.510 # SOURCE3 3 + angle_coeff @angle:pd-na-s6 harmonic 80.329 121.550 # SOURCE3 3 + angle_coeff @angle:pd-na-s harmonic 79.371 121.470 # SOURCE3 3 + angle_coeff @angle:pd-na-sh harmonic 80.524 121.080 # SOURCE3 3 + angle_coeff @angle:pd-na-ss harmonic 80.219 121.200 # SOURCE3 3 + angle_coeff @angle:py-na-py harmonic 129.638 78.250 # SOURCE3 1 + angle_coeff @angle:s4-na-s4 harmonic 59.656 124.200 # SOURCE3 1 + angle_coeff @angle:s4-na-s6 harmonic 63.782 112.860 # SOURCE3 1 + angle_coeff @angle:s4-na-ss harmonic 63.885 111.920 # SOURCE3 1 + angle_coeff @angle:s6-na-s6 harmonic 62.342 123.200 # SOURCE3 1 + angle_coeff @angle:s6-na-ss harmonic 63.225 119.100 # SOURCE3 1 + angle_coeff @angle:sh-na-sh harmonic 62.052 124.600 # SOURCE3 1 + angle_coeff @angle:sh-na-ss harmonic 63.339 118.790 # SOURCE3 1 + angle_coeff @angle:s-na-s harmonic 60.168 126.000 # SOURCE3 1 + angle_coeff @angle:s-na-ss harmonic 64.260 112.490 # SOURCE3 1 + angle_coeff @angle:ss-na-ss harmonic 64.658 113.240 # SOURCE3 2 6.6084 + angle_coeff @angle:sy-na-sy harmonic 62.187 123.200 # SOURCE3 1 + angle_coeff @angle:ca-nb-ca harmonic 70.356 117.220 # SOURCE3_SOURCE5 3343 1.0306 + angle_coeff @angle:ca-nb-cp harmonic 70.116 118.050 # SOURCE4_SOURCE5 160 0.7542 + angle_coeff @angle:ca-nb-cq harmonic 70.116 118.050 # SOURCE4_SOURCE5 102 0.7384 + angle_coeff @angle:ca-nb-nb harmonic 87.237 120.050 # SOURCE3_SOURCE5 159 0.6095 + angle_coeff @angle:cp-nb-nb harmonic 86.918 120.960 # SOURCE4_SOURCE5 32 0.5601 + angle_coeff @angle:nb-nb-nb harmonic 109.020 121.040 # SOURCE3 1 + angle_coeff @angle:br-n-br harmonic 67.176 116.200 # SOURCE3 1 + angle_coeff @angle:br-n-c harmonic 62.729 121.250 # SOURCE3_SOURCE5 10 1.6266 + angle_coeff @angle:br-n-ca harmonic 63.323 118.190 # SOURCE3 1 + angle_coeff @angle:br-n-cc harmonic 63.525 118.190 # SOURCE3 1 + angle_coeff @angle:br-n-cd harmonic 63.525 118.190 # SOURCE3 1 + angle_coeff @angle:c1-n-c1 harmonic 75.677 102.690 # SOURCE3 1 + angle_coeff @angle:c1-n-ca harmonic 68.108 118.880 # SOURCE3 1 + angle_coeff @angle:c1-n-cc harmonic 68.972 118.880 # SOURCE3 1 + angle_coeff @angle:c1-n-cd harmonic 68.972 118.880 # SOURCE3 1 + angle_coeff @angle:c2-n-c2 harmonic 67.455 116.750 # SOURCE3 1 + angle_coeff @angle:c2-n-c3 harmonic 64.992 120.100 # SOURCE4_SOURCE5 62 2.3796 + angle_coeff @angle:c2-n-ca harmonic 67.208 116.540 # SOURCE3 1 + angle_coeff @angle:c2-n-cc harmonic 67.963 116.540 # SOURCE3 1 + angle_coeff @angle:c2-n-cd harmonic 67.963 116.540 # SOURCE3 1 + angle_coeff @angle:c2-n-hn harmonic 47.988 117.900 # SOURCE4_SOURCE5 115 1.4688 + angle_coeff @angle:c3-n-c3 harmonic 64.880 115.640 # SOURCE4_SOURCE5 1017 2.0256 + angle_coeff @angle:c3-n-ca harmonic 64.801 119.830 # SOURCE4_SOURCE5 448 1.9961 + angle_coeff @angle:c3-n-cc harmonic 65.172 120.850 # CORR_SOURCE5 523 1.4176 + angle_coeff @angle:c3-n-cd harmonic 65.172 120.850 # CORR_SOURCE5 523 1.4176 + angle_coeff @angle:c3-n-cy harmonic 64.307 117.080 # SOURCE4_SOURCE5 120 1.3701 + angle_coeff @angle:c3-n-hn harmonic 46.147 117.680 # SOURCE3_SOURCE5 1934 1.5065 + angle_coeff @angle:c3-n-n2 harmonic 81.830 121.710 # SOURCE4_SOURCE5 131 1.2251 + angle_coeff @angle:c3-n-n harmonic 82.901 115.390 # SOURCE4_SOURCE5 28 1.0963 + angle_coeff @angle:c3-n-nc harmonic 84.094 115.280 # CORR_SOURCE5 61 0.8561 + angle_coeff @angle:c3-n-nd harmonic 84.094 115.280 # CORR_SOURCE5 61 0.8561 + angle_coeff @angle:c3-n-oh harmonic 83.734 112.970 # SOURCE4_SOURCE5 82 0.8203 + angle_coeff @angle:c3-n-os harmonic 83.821 112.540 # SOURCE4_SOURCE5 42 1.7642 + angle_coeff @angle:c3-n-sy harmonic 62.308 120.880 # SOURCE4_SOURCE5 13 1.1569 + angle_coeff @angle:ca-n-ca harmonic 66.671 117.370 # SOURCE4_SOURCE5 99 1.5139 + angle_coeff @angle:ca-n-cc harmonic 68.390 114.010 # CORR_SOURCE5 53 1.0051 + angle_coeff @angle:ca-n-cd harmonic 68.390 114.010 # CORR_SOURCE5 53 1.0051 + angle_coeff @angle:ca-n-cl harmonic 71.199 117.720 # SOURCE3 1 + angle_coeff @angle:ca-n-f harmonic 86.043 114.920 # SOURCE3 1 + angle_coeff @angle:ca-n-hn harmonic 47.989 116.000 # SOURCE4_SOURCE5 1451 1.8612 + angle_coeff @angle:ca-n-i harmonic 59.954 119.300 # SOURCE3 1 + angle_coeff @angle:ca-n-n2 harmonic 83.352 122.020 # SOURCE4_SOURCE5 12 0.9977 + angle_coeff @angle:ca-n-n4 harmonic 80.984 122.980 # SOURCE3 1 + angle_coeff @angle:ca-n-n harmonic 83.301 118.550 # SOURCE4_SOURCE5 46 0.3283 + angle_coeff @angle:ca-n-na harmonic 82.957 119.300 # SOURCE4_SOURCE5 47 0.3131 + angle_coeff @angle:ca-n-nc harmonic 85.318 116.500 # CORR_SOURCE5 14 1.6910 + angle_coeff @angle:ca-n-nd harmonic 85.318 116.500 # CORR_SOURCE5 14 1.6910 + angle_coeff @angle:ca-n-nh harmonic 84.129 116.450 # SOURCE3 1 + angle_coeff @angle:ca-n-p2 harmonic 83.158 112.320 # SOURCE3 1 + angle_coeff @angle:ca-n-p3 harmonic 77.529 125.110 # SOURCE3 1 + angle_coeff @angle:ca-n-s4 harmonic 62.152 118.400 # SOURCE3 1 + angle_coeff @angle:ca-n-s6 harmonic 63.800 117.320 # SOURCE3 1 + angle_coeff @angle:ca-n-ss harmonic 63.794 116.600 # SOURCE3 1 + angle_coeff @angle:c-n-c1 harmonic 69.561 117.040 # SOURCE3 1 + angle_coeff @angle:c-n-c2 harmonic 66.426 122.150 # SOURCE3 9 5.1016 + angle_coeff @angle:c-n-c3 harmonic 65.252 120.690 # SOURCE3_SOURCE5 4556 2.1510 + angle_coeff @angle:c3-nc-cd harmonic 69.940 109.510 # SOURCE3 9 5.4142 + angle_coeff @angle:c-n-c harmonic 65.616 127.080 # SOURCE4_SOURCE5 1415 2.1363 + angle_coeff @angle:c-n-ca harmonic 65.694 123.710 # SOURCE3 10 3.8159 + angle_coeff @angle:ca-nc-ca harmonic 71.962 109.950 # SOURCE3 1 + angle_coeff @angle:ca-nc-cd harmonic 74.608 104.880 # CORR_SOURCE5 766 1.8814 + angle_coeff @angle:ca-nc-n harmonic 92.070 104.690 # CORR 2 + angle_coeff @angle:ca-nc-na harmonic 93.072 102.760 # CORR_SOURCE5 25 0.7558 + angle_coeff @angle:ca-nc-os harmonic 90.719 104.480 # CORR_SOURCE5 16 0.1832 + angle_coeff @angle:ca-nc-ss harmonic 70.369 107.070 # SOURCE3_SOURCE5 17 0.3771 + angle_coeff @angle:c-n-cc harmonic 66.579 123.270 # SOURCE3_SOURCE5 805 2.2636 + angle_coeff @angle:c-nc-ca harmonic 67.794 120.660 # CORR 2 + angle_coeff @angle:cc-n-cc harmonic 70.783 108.920 # SOURCE3 11 0.3167 + angle_coeff @angle:cc-nc-cc harmonic 73.120 103.760 # CORR_SOURCE5 6 0.0439 + angle_coeff @angle:cc-nc-cd harmonic 73.871 105.490 # CORR_SOURCE5 1810 1.9032 + angle_coeff @angle:c-nc-cd harmonic 68.639 120.490 # CORR_SOURCE5 205 1.1318 + angle_coeff @angle:cc-n-cl harmonic 71.592 117.720 # SOURCE3 1 + angle_coeff @angle:cc-nc-na harmonic 92.369 102.970 # SOURCE3 1 + angle_coeff @angle:cc-nc-nd harmonic 91.732 108.620 # SOURCE3_SOURCE5 82 1.5614 + angle_coeff @angle:c-n-cd harmonic 66.579 123.270 # SOURCE3_SOURCE5 805 2.2636 + angle_coeff @angle:cd-nc-cd harmonic 71.496 117.300 # CORR_SOURCE5 18 0.3907 + angle_coeff @angle:cd-nc-n harmonic 88.099 117.190 # CORR 64 + angle_coeff @angle:cd-nc-na harmonic 93.753 103.820 # SOURCE3_SOURCE5 919 1.7445 + angle_coeff @angle:cd-nc-nc harmonic 91.676 107.820 # CORR_SOURCE5 457 1.5268 + angle_coeff @angle:cd-nc-os harmonic 91.671 104.670 # CORR_SOURCE5 184 0.8204 + angle_coeff @angle:cd-nc-ss harmonic 70.508 108.070 # CORR_SOURCE5 95 1.3804 + angle_coeff @angle:c-n-ce harmonic 63.457 131.380 # SOURCE4_SOURCE5 371 1.5975 + angle_coeff @angle:cc-n-f harmonic 87.015 114.920 # SOURCE3 1 + angle_coeff @angle:cc-n-hn harmonic 48.285 119.260 # CORR_SOURCE5 459 1.7223 + angle_coeff @angle:cc-n-i harmonic 59.973 119.300 # SOURCE3 1 + angle_coeff @angle:c-n-cl harmonic 72.034 116.350 # SOURCE4 11 0.6829 + angle_coeff @angle:cc-n-n2 harmonic 88.496 110.870 # SOURCE3 1 + angle_coeff @angle:cc-n-n harmonic 83.245 121.370 # SOURCE3 1 + angle_coeff @angle:cc-n-na harmonic 84.492 117.570 # SOURCE3 1 + angle_coeff @angle:cc-n-nc harmonic 88.107 111.890 # CORR_SOURCE5 20 0.7095 + angle_coeff @angle:cc-n-nh harmonic 84.683 117.520 # SOURCE3 1 + angle_coeff @angle:cc-n-no harmonic 83.522 115.920 # SOURCE3 1 + angle_coeff @angle:cc-n-o harmonic 88.192 120.540 # SOURCE3 1 + angle_coeff @angle:cc-n-oh harmonic 83.905 119.300 # SOURCE3_SOURCE5 7 0.3237 + angle_coeff @angle:cc-n-os harmonic 85.167 115.560 # SOURCE3 1 + angle_coeff @angle:cc-n-p2 harmonic 83.596 112.320 # SOURCE3 1 + angle_coeff @angle:cc-n-p3 harmonic 77.892 125.110 # SOURCE3 1 + angle_coeff @angle:cc-n-p5 harmonic 81.119 121.000 # SOURCE3 1 + angle_coeff @angle:cc-n-s4 harmonic 62.446 118.400 # SOURCE3 1 + angle_coeff @angle:cc-n-s6 harmonic 64.150 117.320 # SOURCE3 1 + angle_coeff @angle:cc-n-s harmonic 62.506 118.290 # SOURCE3 1 + angle_coeff @angle:cc-n-sh harmonic 63.393 119.130 # SOURCE3 1 + angle_coeff @angle:cc-n-ss harmonic 64.137 116.600 # SOURCE3 2 + angle_coeff @angle:c-n-cx harmonic 65.394 122.070 # SOURCE4 11 1.9478 + angle_coeff @angle:c-n-cy harmonic 73.625 94.220 # SOURCE4_SOURCE5 674 1.8186 + angle_coeff @angle:cd-n-cd harmonic 70.783 108.920 # SOURCE3 11 + angle_coeff @angle:cd-n-cl harmonic 71.592 117.720 # SOURCE3 1 + angle_coeff @angle:cd-n-f harmonic 87.015 114.920 # SOURCE3 1 + angle_coeff @angle:cd-n-hn harmonic 48.285 119.260 # CORR_SOURCE5 459 1.7223 + angle_coeff @angle:cd-n-i harmonic 59.973 119.300 # SOURCE3 1 + angle_coeff @angle:cd-n-n2 harmonic 88.496 110.870 # SOURCE3 1 + angle_coeff @angle:cd-n-n harmonic 83.245 121.370 # SOURCE3 1 + angle_coeff @angle:cd-n-na harmonic 84.492 117.570 # SOURCE3 1 + angle_coeff @angle:cd-n-nd harmonic 88.107 111.890 # CORR_SOURCE5 20 0.7095 + angle_coeff @angle:cd-n-nh harmonic 84.683 117.520 # SOURCE3 1 + angle_coeff @angle:cd-n-no harmonic 83.522 115.920 # SOURCE3 1 + angle_coeff @angle:cd-n-o harmonic 88.192 120.540 # SOURCE3 1 + angle_coeff @angle:cd-n-oh harmonic 83.905 119.300 # SOURCE3_SOURCE5 7 0.3237 + angle_coeff @angle:cd-n-os harmonic 85.167 115.560 # SOURCE3 1 + angle_coeff @angle:cd-n-p2 harmonic 83.596 112.320 # SOURCE3 1 + angle_coeff @angle:cd-n-p3 harmonic 77.892 125.110 # SOURCE3 1 + angle_coeff @angle:cd-n-p5 harmonic 81.119 121.000 # SOURCE3 1 + angle_coeff @angle:cd-n-s4 harmonic 62.446 118.400 # SOURCE3 1 + angle_coeff @angle:cd-n-s6 harmonic 64.150 117.320 # SOURCE3 1 + angle_coeff @angle:cd-n-s harmonic 62.506 118.290 # SOURCE3 1 + angle_coeff @angle:cd-n-sh harmonic 63.393 119.130 # SOURCE3 1 + angle_coeff @angle:cd-n-ss harmonic 64.137 116.600 # SOURCE3 2 1.8318 + angle_coeff @angle:ce-n-cy harmonic 66.660 111.710 # CORR_SOURCE5 226 2.0477 + angle_coeff @angle:c-n-f harmonic 89.555 108.630 # SOURCE3 3 4.6785 + angle_coeff @angle:cf-n-cy harmonic 66.660 111.710 # CORR_SOURCE5 226 2.0477 + angle_coeff @angle:c-n-hn harmonic 48.691 117.550 # SOURCE3_SOURCE5 5866 1.6058 + angle_coeff @angle:c-n-i harmonic 59.703 120.380 # SOURCE3 5 2.1600 + angle_coeff @angle:cl-n-cl harmonic 81.959 111.690 # SOURCE3 1 + angle_coeff @angle:c-n-n2 harmonic 85.152 119.910 # SOURCE3_SOURCE5 237 1.7782 + angle_coeff @angle:c-n-n3 harmonic 83.740 120.100 # SOURCE3_SOURCE5 90 1.4705 + angle_coeff @angle:c-n-n4 harmonic 85.688 112.320 # SOURCE3 5 1.2622 + angle_coeff @angle:c-n-n harmonic 84.328 118.420 # SOURCE3 10 2.8922 + angle_coeff @angle:c-n-na harmonic 86.815 111.500 # SOURCE3_SOURCE5 60 1.0005 + angle_coeff @angle:na-nc-nd harmonic 116.802 106.240 # SOURCE3_SOURCE5 145 0.6824 + angle_coeff @angle:c-n-nc harmonic 83.462 124.860 # CORR_SOURCE5 117 2.2930 + angle_coeff @angle:nc-nc-nd harmonic 113.624 111.460 # CORR_SOURCE5 97 0.5962 + angle_coeff @angle:c-n-nd harmonic 83.462 124.860 # CORR_SOURCE5 117 2.2930 + angle_coeff @angle:nd-nc-os harmonic 114.084 107.220 # SOURCE3 3 0.4707 + angle_coeff @angle:c-n-nh harmonic 84.310 118.710 # SOURCE4_SOURCE5 52 1.7764 + angle_coeff @angle:c-n-no harmonic 82.773 118.160 # SOURCE3 4 5.4870 + angle_coeff @angle:c-n-o harmonic 89.074 118.360 # SOURCE3_SOURCE5 14 3.9188 + angle_coeff @angle:c-n-oh harmonic 85.324 115.510 # SOURCE3_SOURCE5 128 0.8808 + angle_coeff @angle:c-n-os harmonic 86.126 113.140 # SOURCE3 7 3.0839 + angle_coeff @angle:c-n-p2 harmonic 79.405 124.560 # SOURCE3 8 3.6907 + angle_coeff @angle:c-n-p3 harmonic 78.725 122.540 # SOURCE3 9 4.4802 + angle_coeff @angle:c-n-p4 harmonic 79.728 123.440 # SOURCE3 1 + angle_coeff @angle:c-n-p5 harmonic 78.739 128.500 # SOURCE4 6 0.5353 + angle_coeff @angle:c-n-pc harmonic 79.905 122.230 # SOURCE3 3 2.8787 + angle_coeff @angle:c-n-pd harmonic 79.905 122.230 # SOURCE3 3 + angle_coeff @angle:c-n-s4 harmonic 61.938 120.410 # SOURCE3 4 3.1760 + angle_coeff @angle:c-n-s6 harmonic 62.226 124.760 # SOURCE4_SOURCE5 44 1.7490 + angle_coeff @angle:c-n-s harmonic 60.447 126.550 # SOURCE3 3 4.3365 + angle_coeff @angle:c-n-sh harmonic 63.302 119.540 # SOURCE3 4 1.7681 + angle_coeff @angle:c-n-ss harmonic 62.795 121.710 # SOURCE3_SOURCE5 23 1.8428 + angle_coeff @angle:c-n-sy harmonic 62.308 124.690 # SOURCE4_SOURCE5 124 1.1647 + angle_coeff @angle:cx-n-hn harmonic 46.588 118.500 # SOURCE4_SOURCE5 12 0.6959 + angle_coeff @angle:cx-n-os harmonic 121.869 54.040 # SOURCE3 1 + angle_coeff @angle:cy-n-hn harmonic 45.639 119.110 # SOURCE4_SOURCE5 156 1.4586 + angle_coeff @angle:c3-nd-cc harmonic 69.940 109.510 # SOURCE3 9 + angle_coeff @angle:ca-nd-ca harmonic 71.962 109.950 # SOURCE3 1 + angle_coeff @angle:ca-nd-cc harmonic 74.608 104.880 # CORR_SOURCE5 766 1.8814 + angle_coeff @angle:ca-nd-n harmonic 92.070 104.690 # CORR 2 + angle_coeff @angle:ca-nd-na harmonic 93.131 102.760 # CORR_SOURCE5 25 0.7558 + angle_coeff @angle:ca-nd-nc harmonic 92.520 108.340 # SOURCE4_SOURCE5 23 0.2293 + angle_coeff @angle:ca-nd-os harmonic 90.719 104.480 # CORR_SOURCE5 16 0.1832 + angle_coeff @angle:ca-nd-ss harmonic 70.369 107.070 # SOURCE3_SOURCE5 17 0.3771 + angle_coeff @angle:c-nd-ca harmonic 67.794 120.660 # CORR 2 + angle_coeff @angle:c-nd-cc harmonic 68.639 120.490 # CORR_SOURCE5 205 1.1318 + angle_coeff @angle:cc-nd-cc harmonic 71.496 117.300 # CORR_SOURCE5 18 0.3907 + angle_coeff @angle:cc-nd-cd harmonic 73.871 105.490 # CORR_SOURCE5 1810 1.9032 + angle_coeff @angle:cc-nd-n harmonic 88.099 117.190 # CORR 64 + angle_coeff @angle:cc-nd-na harmonic 93.815 103.820 # SOURCE3_SOURCE5 919 1.7445 + angle_coeff @angle:cc-nd-nd harmonic 91.676 107.820 # CORR_SOURCE5 457 1.5268 + angle_coeff @angle:cc-nd-os harmonic 91.671 104.670 # CORR_SOURCE5 184 0.8204 + angle_coeff @angle:cc-nd-ss harmonic 70.508 108.070 # CORR_SOURCE5 95 1.3804 + angle_coeff @angle:cd-nd-cd harmonic 73.120 103.760 # CORR_SOURCE5 6 0.0439 + angle_coeff @angle:cd-nd-na harmonic 92.426 102.970 # SOURCE3 1 + angle_coeff @angle:cd-nd-nc harmonic 91.732 108.620 # SOURCE3_SOURCE5 82 1.5614 + angle_coeff @angle:na-nd-nc harmonic 116.883 106.240 # SOURCE3_SOURCE5 145 0.6824 + angle_coeff @angle:nc-nd-nd harmonic 113.624 111.460 # CORR_SOURCE5 97 0.5962 + angle_coeff @angle:nc-nd-os harmonic 114.084 107.220 # SOURCE3 3 + angle_coeff @angle:c1-ne-ca harmonic 62.618 151.950 # CORR_SOURCE5 15 1.4352 + angle_coeff @angle:c1-ne-cg harmonic 67.861 140.000 # SOURCE2 1 + angle_coeff @angle:c2-ne-ca harmonic 68.492 120.830 # CORR_SOURCE5 103 1.9474 + angle_coeff @angle:c2-ne-ce harmonic 70.313 116.010 # SOURCE3_SOURCE5 34 2.0813 + angle_coeff @angle:c2-ne-cg harmonic 70.178 123.230 # SOURCE4_SOURCE5 39 1.0918 + angle_coeff @angle:c2-ne-n2 harmonic 93.623 113.310 # SOURCE3 1 + angle_coeff @angle:c2-ne-ne harmonic 88.990 110.860 # SOURCE3 7 4.5874 + angle_coeff @angle:c2-ne-p2 harmonic 84.105 134.030 # SOURCE3 1 + angle_coeff @angle:c2-ne-pe harmonic 82.533 120.520 # SOURCE3 8 8.1381 + angle_coeff @angle:c2-ne-px harmonic 83.910 117.750 # SOURCE3 5 0.8581 + angle_coeff @angle:c2-ne-py harmonic 88.230 117.040 # SOURCE3 3 1.4398 + angle_coeff @angle:c2-ne-sx harmonic 62.652 111.980 # SOURCE3 3 0.4090 + angle_coeff @angle:c2-ne-sy harmonic 65.555 120.600 # CORR_SOURCE5 19 1.1215 + angle_coeff @angle:ca-ne-cf harmonic 68.142 121.710 # CORR_SOURCE5 29 1.8572 + angle_coeff @angle:ca-ne-n2 harmonic 88.697 114.350 # CORR_SOURCE5 15 1.3133 + angle_coeff @angle:ca-ne-nf harmonic 88.592 115.170 # CORR_SOURCE5 98 0.8636 + angle_coeff @angle:ca-ne-o harmonic 89.200 115.690 # SOURCE3_SOURCE5 18 1.7090 + angle_coeff @angle:ca-ne-p2 harmonic 87.186 118.090 # SOURCE3 1 + angle_coeff @angle:ca-ne-s harmonic 68.068 120.110 # SOURCE3 1 + angle_coeff @angle:c-ne-c2 harmonic 69.660 118.530 # CORR 6 + angle_coeff @angle:ce-ne-n2 harmonic 90.497 111.190 # SOURCE3 1 + angle_coeff @angle:ce-ne-o harmonic 91.180 112.160 # SOURCE3 1 + angle_coeff @angle:ce-ne-p2 harmonic 87.896 117.020 # SOURCE3 1 + angle_coeff @angle:ce-ne-s harmonic 69.440 116.280 # SOURCE3 1 + angle_coeff @angle:cg-ne-n1 harmonic 90.226 120.200 # SOURCE2 1 + angle_coeff @angle:cg-ne-n2 harmonic 92.273 113.390 # SOURCE3 1 + angle_coeff @angle:cg-ne-o harmonic 93.028 114.700 # SOURCE2 1 + angle_coeff @angle:cg-ne-p2 harmonic 88.388 119.570 # SOURCE3 1 + angle_coeff @angle:cg-ne-s harmonic 70.232 117.700 # SOURCE3 1 + angle_coeff @angle:c-ne-sy harmonic 65.604 116.430 # SOURCE4_SOURCE5 16 1.7300 + angle_coeff @angle:n2-ne-n2 harmonic 121.491 107.220 # SOURCE3 1 + angle_coeff @angle:n2-ne-ne harmonic 112.157 110.720 # SOURCE3 9 6.1488 + angle_coeff @angle:n2-ne-o harmonic 119.624 114.100 # SOURCE3 1 + angle_coeff @angle:n2-ne-p2 harmonic 116.902 109.660 # SOURCE3 1 + angle_coeff @angle:n2-ne-pe harmonic 107.386 112.150 # SOURCE3 7 6.5273 + angle_coeff @angle:n2-ne-px harmonic 106.135 115.970 # SOURCE3 3 1.9854 + angle_coeff @angle:n2-ne-py harmonic 112.046 114.600 # SOURCE3 3 2.9261 + angle_coeff @angle:n2-ne-s harmonic 89.721 115.900 # SOURCE3 1 + angle_coeff @angle:n2-ne-sx harmonic 80.235 107.290 # SOURCE3 1 + angle_coeff @angle:n2-ne-sy harmonic 85.721 111.210 # SOURCE3 1 + angle_coeff @angle:ne-ne-o harmonic 113.544 110.450 # SOURCE3 10 1.8535 + angle_coeff @angle:ne-ne-p2 harmonic 110.510 114.390 # SOURCE3 6 4.0528 + angle_coeff @angle:ne-ne-s harmonic 86.406 115.950 # SOURCE3 6 3.4604 + angle_coeff @angle:o-ne-o harmonic 116.666 124.090 # SOURCE3 2 8.7534 + angle_coeff @angle:o-ne-pe harmonic 99.245 132.320 # SOURCE3 11 23.9559 + angle_coeff @angle:o-ne-px harmonic 109.115 110.620 # SOURCE3 1 + angle_coeff @angle:o-ne-py harmonic 114.678 110.790 # SOURCE3 4 1.6818 + angle_coeff @angle:o-ne-s harmonic 89.941 117.190 # SOURCE3 2 0.0225 + angle_coeff @angle:o-ne-sx harmonic 79.732 108.920 # SOURCE3 1 + angle_coeff @angle:o-ne-sy harmonic 86.078 111.340 # SOURCE3 1 + angle_coeff @angle:p2-ne-pe harmonic 110.473 116.810 # SOURCE3 1 + angle_coeff @angle:p2-ne-px harmonic 105.767 128.350 # SOURCE3 1 + angle_coeff @angle:p2-ne-py harmonic 111.507 123.470 # SOURCE3 1 + angle_coeff @angle:p2-ne-sx harmonic 83.857 112.120 # SOURCE3 1 + angle_coeff @angle:p2-ne-sy harmonic 87.708 115.730 # SOURCE3 1 + angle_coeff @angle:pe-ne-s harmonic 87.031 115.730 # SOURCE3 1 + angle_coeff @angle:px-ne-s harmonic 81.843 131.840 # SOURCE3 1 + angle_coeff @angle:py-ne-s harmonic 90.262 116.180 # SOURCE3 4 3.7135 + angle_coeff @angle:s-ne-s harmonic 70.545 120.870 # SOURCE3 1 + angle_coeff @angle:s-ne-sx harmonic 65.416 112.960 # SOURCE3 1 + angle_coeff @angle:s-ne-sy harmonic 67.679 119.630 # SOURCE3 1 + angle_coeff @angle:c1-nf-ca harmonic 62.618 151.950 # CORR_SOURCE5 15 1.4352 + angle_coeff @angle:c1-nf-ch harmonic 67.861 140.000 # SOURCE2 1 + angle_coeff @angle:c2-nf-ca harmonic 68.492 120.830 # CORR_SOURCE5 103 1.9474 + angle_coeff @angle:c2-nf-cf harmonic 70.313 116.010 # SOURCE3_SOURCE5 31 2.1630 + angle_coeff @angle:c2-nf-n2 harmonic 93.623 113.310 # SOURCE3 1 + angle_coeff @angle:c2-nf-nf harmonic 88.990 110.860 # SOURCE3 7 + angle_coeff @angle:c2-nf-p2 harmonic 84.105 134.030 # SOURCE3 1 + angle_coeff @angle:c2-nf-pf harmonic 82.533 120.520 # SOURCE3 8 + angle_coeff @angle:c2-nf-px harmonic 83.910 117.750 # SOURCE3 5 + angle_coeff @angle:c2-nf-py harmonic 88.230 117.040 # SOURCE3 3 + angle_coeff @angle:c2-nf-sx harmonic 62.652 111.980 # SOURCE3 3 + angle_coeff @angle:c2-nf-sy harmonic 65.555 120.600 # CORR_SOURCE5 19 1.1215 + angle_coeff @angle:ca-nf-ce harmonic 68.142 121.710 # CORR_SOURCE5 29 1.8572 + angle_coeff @angle:ca-nf-n2 harmonic 88.697 114.350 # CORR_SOURCE5 15 1.3133 + angle_coeff @angle:ca-nf-ne harmonic 88.592 115.170 # CORR_SOURCE5 98 0.8636 + angle_coeff @angle:ca-nf-o harmonic 89.200 115.690 # SOURCE3_SOURCE5 15 1.8257 + angle_coeff @angle:ca-nf-p2 harmonic 87.186 118.090 # SOURCE3 1 + angle_coeff @angle:ca-nf-s harmonic 68.068 120.110 # SOURCE3 1 + angle_coeff @angle:c-nf-c2 harmonic 69.660 118.530 # CORR 6 + angle_coeff @angle:cf-nf-n2 harmonic 90.497 111.190 # SOURCE3 1 + angle_coeff @angle:cf-nf-o harmonic 91.180 112.160 # SOURCE3 1 + angle_coeff @angle:cf-nf-p2 harmonic 87.896 117.020 # SOURCE3 1 + angle_coeff @angle:cf-nf-s harmonic 69.440 116.280 # SOURCE3 1 + angle_coeff @angle:ch-nf-n1 harmonic 90.226 120.200 # SOURCE2 1 + angle_coeff @angle:ch-nf-n2 harmonic 92.273 113.390 # SOURCE3 1 + angle_coeff @angle:ch-nf-o harmonic 93.028 114.700 # SOURCE2 1 + angle_coeff @angle:ch-nf-p2 harmonic 88.388 119.570 # SOURCE3 1 + angle_coeff @angle:ch-nf-s harmonic 70.232 117.700 # SOURCE3 1 + angle_coeff @angle:f-n-f harmonic 116.092 102.980 # SOURCE3 1 + angle_coeff @angle:n2-nf-n2 harmonic 121.491 107.220 # SOURCE3 1 + angle_coeff @angle:n2-nf-nf harmonic 112.157 110.720 # SOURCE3 9 + angle_coeff @angle:n2-nf-o harmonic 119.624 114.100 # SOURCE3 1 + angle_coeff @angle:n2-nf-p2 harmonic 116.902 109.660 # SOURCE3 1 + angle_coeff @angle:n2-nf-pf harmonic 107.386 112.150 # SOURCE3 7 + angle_coeff @angle:n2-nf-px harmonic 106.135 115.970 # SOURCE3 3 + angle_coeff @angle:n2-nf-py harmonic 112.046 114.600 # SOURCE3 3 + angle_coeff @angle:n2-nf-s harmonic 89.721 115.900 # SOURCE3 1 + angle_coeff @angle:n2-nf-sx harmonic 80.235 107.290 # SOURCE3 1 + angle_coeff @angle:n2-nf-sy harmonic 85.721 111.210 # SOURCE3 1 + angle_coeff @angle:nf-nf-o harmonic 113.544 110.450 # SOURCE3 10 + angle_coeff @angle:nf-nf-p2 harmonic 110.510 114.390 # SOURCE3 6 + angle_coeff @angle:nf-nf-s harmonic 86.406 115.950 # SOURCE3 6 + angle_coeff @angle:o-nf-o harmonic 116.666 124.090 # SOURCE3 2 + angle_coeff @angle:o-nf-pf harmonic 99.245 132.320 # SOURCE3 11 + angle_coeff @angle:o-nf-px harmonic 109.115 110.620 # SOURCE3 1 + angle_coeff @angle:o-nf-py harmonic 114.678 110.790 # SOURCE3 4 + angle_coeff @angle:o-nf-s harmonic 89.941 117.190 # SOURCE3 2 + angle_coeff @angle:o-nf-sx harmonic 79.732 108.920 # SOURCE3 1 + angle_coeff @angle:o-nf-sy harmonic 86.078 111.340 # SOURCE3 1 + angle_coeff @angle:p2-nf-pf harmonic 110.473 116.810 # SOURCE3 1 + angle_coeff @angle:p2-nf-px harmonic 105.767 128.350 # SOURCE3 1 + angle_coeff @angle:p2-nf-py harmonic 111.507 123.470 # SOURCE3 1 + angle_coeff @angle:p2-nf-sx harmonic 83.857 112.120 # SOURCE3 1 + angle_coeff @angle:p2-nf-sy harmonic 87.708 115.730 # SOURCE3 1 + angle_coeff @angle:pf-nf-s harmonic 87.031 115.730 # SOURCE3 1 + angle_coeff @angle:px-nf-s harmonic 81.843 131.840 # SOURCE3 1 + angle_coeff @angle:py-nf-s harmonic 90.262 116.180 # SOURCE3 4 + angle_coeff @angle:s-nf-s harmonic 70.545 120.870 # SOURCE3 1 + angle_coeff @angle:s-nf-sx harmonic 65.416 112.960 # SOURCE3 1 + angle_coeff @angle:s-nf-sy harmonic 67.679 119.630 # SOURCE3 1 + angle_coeff @angle:br-nh-br harmonic 67.679 106.270 # SOURCE3 1 + angle_coeff @angle:br-nh-ca harmonic 63.138 111.880 # SOURCE3 1 + angle_coeff @angle:br-nh-hn harmonic 41.986 101.560 # SOURCE3 1 + angle_coeff @angle:c1-nh-c1 harmonic 70.255 116.980 # SOURCE3 1 + angle_coeff @angle:c1-nh-c2 harmonic 67.255 123.350 # SOURCE4_SOURCE5 17 1.3108 + angle_coeff @angle:c1-nh-ca harmonic 67.561 122.360 # SOURCE3 3 1.2016 + angle_coeff @angle:c1-nh-hn harmonic 49.868 117.400 # SOURCE4_SOURCE5 22 0.6517 + angle_coeff @angle:c2-nh-c2 harmonic 65.835 124.730 # SOURCE4_SOURCE5 107 1.4158 + angle_coeff @angle:c2-nh-c3 harmonic 64.232 123.710 # SOURCE3 8 3.5348 + angle_coeff @angle:c2-nh-ca harmonic 65.131 127.560 # SOURCE4_SOURCE5 258 2.3985 + angle_coeff @angle:c2-nh-cc harmonic 65.733 126.350 # CORR_SOURCE5 14 0.8394 + angle_coeff @angle:c2-nh-cd harmonic 65.733 126.350 # CORR_SOURCE5 14 0.8394 + angle_coeff @angle:c2-nh-cx harmonic 64.299 124.350 # SOURCE4_SOURCE5 21 1.6877 + angle_coeff @angle:c2-nh-hn harmonic 48.954 115.090 # SOURCE4_SOURCE5 2743 1.5424 + angle_coeff @angle:c2-nh-n2 harmonic 85.013 120.220 # SOURCE4_SOURCE5 101 1.0922 + angle_coeff @angle:c2-nh-n3 harmonic 84.289 116.870 # SOURCE4_SOURCE5 35 1.4173 + angle_coeff @angle:c2-nh-no harmonic 82.173 125.620 # SOURCE4_SOURCE5 19 0.8850 + angle_coeff @angle:c2-nh-oh harmonic 86.014 112.180 # SOURCE4_SOURCE5 38 1.3409 + angle_coeff @angle:c2-nh-os harmonic 85.749 112.950 # SOURCE4_SOURCE5 14 0.4455 + angle_coeff @angle:c2-nh-sy harmonic 63.190 121.130 # SOURCE4_SOURCE5 20 0.5133 + angle_coeff @angle:c3-nh-c3 harmonic 65.106 114.510 # SOURCE4_SOURCE5 1386 2.1206 + angle_coeff @angle:c3-nh-ca harmonic 65.249 119.980 # SOURCE3_SOURCE5 1640 2.1716 + angle_coeff @angle:c3-nh-cc harmonic 65.571 119.720 # CORR_SOURCE5 638 2.4802 + angle_coeff @angle:c3-nh-cd harmonic 65.571 119.720 # CORR_SOURCE5 638 2.4802 + angle_coeff @angle:c3-nh-cf harmonic 65.126 120.120 # SOURCE4_SOURCE5 52 2.0459 + angle_coeff @angle:c3-nh-cz harmonic 64.716 125.460 # SOURCE4_SOURCE5 25 0.5651 + angle_coeff @angle:c3-nh-hn harmonic 46.421 115.990 # SOURCE3_SOURCE5 1206 1.7716 + angle_coeff @angle:c3-nh-n2 harmonic 85.302 112.350 # SOURCE3 9 4.0058 + angle_coeff @angle:c3-nh-n harmonic 84.428 111.270 # SOURCE4_SOURCE5 20 2.2657 + angle_coeff @angle:c3-nh-na harmonic 84.049 112.390 # SOURCE4_SOURCE5 18 1.3421 + angle_coeff @angle:c3-nh-p2 harmonic 80.321 123.350 # SOURCE3 1 + angle_coeff @angle:c3-nh-sy harmonic 63.547 116.320 # SOURCE4_SOURCE5 31 1.3018 + angle_coeff @angle:ca-nh-ca harmonic 65.187 127.460 # SOURCE3 2 0.0002 + angle_coeff @angle:ca-nh-cc harmonic 64.885 129.800 # CORR_SOURCE5 49 1.2126 + angle_coeff @angle:ca-nh-cd harmonic 64.885 129.800 # CORR_SOURCE5 49 1.2126 + angle_coeff @angle:ca-nh-cl harmonic 71.441 113.150 # SOURCE3 1 + angle_coeff @angle:ca-nh-cx harmonic 64.495 123.700 # SOURCE4_SOURCE5 80 0.6122 + angle_coeff @angle:ca-nh-f harmonic 89.432 106.090 # SOURCE3 3 1.0660 + angle_coeff @angle:ca-nh-hn harmonic 48.787 116.070 # SOURCE4_SOURCE5 5026 1.3182 + angle_coeff @angle:ca-nh-i harmonic 58.875 117.830 # SOURCE3 1 + angle_coeff @angle:ca-nh-n1 harmonic 86.539 117.130 # HF/6-31G* 1 + angle_coeff @angle:ca-nh-n2 harmonic 84.736 121.130 # SOURCE4_SOURCE5 61 1.2262 + angle_coeff @angle:ca-nh-n3 harmonic 83.982 117.830 # SOURCE3_SOURCE5 31 1.9504 + angle_coeff @angle:ca-nh-n4 harmonic 85.682 108.940 # SOURCE3 5 0.6562 + angle_coeff @angle:ca-nh-n harmonic 85.070 116.030 # SOURCE4_SOURCE5 31 1.0216 + angle_coeff @angle:ca-nh-na harmonic 85.145 115.960 # SOURCE3_SOURCE5 14 0.6985 + angle_coeff @angle:ca-nh-nh harmonic 85.491 114.840 # SOURCE3_SOURCE5 14 1.2270 + angle_coeff @angle:ca-nh-no harmonic 86.330 113.920 # SOURCE3 4 2.9561 + angle_coeff @angle:ca-nh-o harmonic 86.968 121.920 # SOURCE3 2 3.9630 + angle_coeff @angle:ca-nh-oh harmonic 85.751 112.970 # SOURCE3_SOURCE5 7 0.3980 + angle_coeff @angle:ca-nh-os harmonic 86.208 111.850 # SOURCE3_SOURCE5 8 0.6032 + angle_coeff @angle:ca-nh-p2 harmonic 81.008 125.270 # SOURCE3 8 5.1798 + angle_coeff @angle:ca-nh-p3 harmonic 79.062 125.700 # SOURCE3 3 5.7796 + angle_coeff @angle:ca-nh-p4 harmonic 80.454 124.010 # SOURCE3 3 2.5810 + angle_coeff @angle:ca-nh-p5 harmonic 80.367 128.170 # SOURCE3_SOURCE5 9 0.9847 + angle_coeff @angle:ca-nh-s4 harmonic 63.691 115.620 # SOURCE3 3 0.3434 + angle_coeff @angle:ca-nh-s6 harmonic 63.224 122.850 # SOURCE4_SOURCE5 92 2.1278 + angle_coeff @angle:ca-nh-s harmonic 60.896 122.540 # SOURCE3 3 2.7001 + angle_coeff @angle:ca-nh-sh harmonic 63.303 121.410 # SOURCE3 1 + angle_coeff @angle:ca-nh-ss harmonic 63.248 121.500 # SOURCE3 3 2.6255 + angle_coeff @angle:ca-nh-sy harmonic 62.161 125.230 # SOURCE4_SOURCE5 116 1.6241 + angle_coeff @angle:cc-nh-cx harmonic 64.747 123.700 # CORR_SOURCE5 82 1.6057 + angle_coeff @angle:cc-nh-hn harmonic 49.267 115.630 # SOURCE3_SOURCE5 1084 1.8598 + angle_coeff @angle:cc-nh-n2 harmonic 85.504 120.090 # SOURCE4_SOURCE5 21 1.0306 + angle_coeff @angle:cc-nh-sy harmonic 62.976 122.520 # SOURCE4_SOURCE5 60 1.2839 + angle_coeff @angle:cd-nh-cx harmonic 64.747 123.700 # CORR_SOURCE5 82 1.6057 + angle_coeff @angle:cd-nh-hn harmonic 49.267 115.630 # SOURCE3_SOURCE5 1084 1.8598 + angle_coeff @angle:ce-nh-hn harmonic 48.739 115.680 # CORR_SOURCE5 360 1.2286 + angle_coeff @angle:ce-nh-o harmonic 84.249 129.430 # CORR 2 + angle_coeff @angle:ce-nh-sy harmonic 65.279 113.390 # SOURCE4_SOURCE5 15 1.0862 + angle_coeff @angle:cf-nh-hn harmonic 48.739 115.680 # CORR_SOURCE5 360 1.2286 + angle_coeff @angle:cf-nh-o harmonic 84.249 129.430 # CORR 2 + angle_coeff @angle:cl-nh-cl harmonic 81.661 106.600 # SOURCE3 1 + angle_coeff @angle:cl-nh-hn harmonic 48.722 104.140 # SOURCE3 1 + angle_coeff @angle:cx-nh-cx harmonic 89.045 62.010 # SOURCE4_SOURCE5 98 0.5911 + angle_coeff @angle:cx-nh-hn harmonic 46.132 118.880 # SOURCE4_SOURCE5 23 0.1930 + angle_coeff @angle:cz-nh-hn harmonic 49.192 121.150 # SOURCE4_SOURCE5 116 0.7805 + angle_coeff @angle:f-nh-f harmonic 114.444 101.700 # SOURCE3 1 + angle_coeff @angle:f-nh-hn harmonic 64.681 101.230 # SOURCE3 1 + angle_coeff @angle:hn-nh-hn harmonic 39.519 115.120 # SOURCE4_SOURCE5 3024 2.1393 + angle_coeff @angle:hn-nh-i harmonic 37.873 107.570 # SOURCE3 1 + angle_coeff @angle:hn-nh-n1 harmonic 64.440 110.570 # HF/6-31G* 1 + angle_coeff @angle:hn-nh-n2 harmonic 61.856 118.140 # SOURCE4_SOURCE5 220 2.1956 + angle_coeff @angle:hn-nh-n3 harmonic 60.496 113.970 # SOURCE3_SOURCE5 53 1.8422 + angle_coeff @angle:hn-nh-n4 harmonic 61.193 104.400 # SOURCE3 3 0.5056 + angle_coeff @angle:hn-nh-n harmonic 62.655 108.170 # SOURCE4_SOURCE5 39 1.1076 + angle_coeff @angle:hn-nh-na harmonic 62.699 108.240 # SOURCE3_SOURCE5 48 1.3913 + angle_coeff @angle:hn-nh-nh harmonic 61.867 110.860 # SOURCE4_SOURCE5 20 1.2814 + angle_coeff @angle:hn-nh-no harmonic 62.754 109.940 # SOURCE4_SOURCE5 17 0.1843 + angle_coeff @angle:hn-nh-o harmonic 65.877 116.450 # SOURCE3 2 0.6063 + angle_coeff @angle:hn-nh-oh harmonic 62.561 106.490 # SOURCE4_SOURCE5 45 1.2492 + angle_coeff @angle:hn-nh-os harmonic 62.721 106.070 # SOURCE3_SOURCE5 11 1.1257 + angle_coeff @angle:hn-nh-p2 harmonic 55.498 118.180 # SOURCE3 21 3.6927 + angle_coeff @angle:hn-nh-p3 harmonic 54.152 116.190 # SOURCE3 3 3.0539 + angle_coeff @angle:hn-nh-p4 harmonic 55.870 112.600 # SOURCE3 3 0.8237 + angle_coeff @angle:hn-nh-p5 harmonic 56.530 115.090 # SOURCE3_SOURCE5 12 1.4234 + angle_coeff @angle:hn-nh-s4 harmonic 43.338 107.480 # SOURCE3 3 1.3960 + angle_coeff @angle:hn-nh-s harmonic 41.075 114.370 # SOURCE3 1 + angle_coeff @angle:hn-nh-s6 harmonic 44.306 109.920 # SOURCE4_SOURCE5 70 0.7219 + angle_coeff @angle:hn-nh-sh harmonic 43.546 112.250 # SOURCE3 1 + angle_coeff @angle:hn-nh-ss harmonic 43.161 114.100 # SOURCE3_SOURCE5 9 0.8638 + angle_coeff @angle:hn-nh-sy harmonic 43.636 110.910 # SOURCE4_SOURCE5 174 1.2855 + angle_coeff @angle:i-nh-i harmonic 65.204 115.820 # SOURCE3 1 + angle_coeff @angle:n1-nh-n1 harmonic 115.547 106.710 # HF/6-31G* 1 + angle_coeff @angle:n2-nh-n2 harmonic 109.104 117.500 # SOURCE3 2 1.1907 + angle_coeff @angle:n2-nh-n3 harmonic 105.802 119.060 # SOURCE3_SOURCE5 5 1.1057 + angle_coeff @angle:n2-nh-o harmonic 108.688 126.060 # SOURCE3 1 + angle_coeff @angle:n3-nh-n3 harmonic 107.251 110.980 # SOURCE3 1 + angle_coeff @angle:n4-nh-n4 harmonic 104.809 108.360 # SOURCE3 1 + angle_coeff @angle:na-nh-na harmonic 107.947 112.010 # SOURCE3 1 + angle_coeff @angle:hn-n-hn harmonic 39.011 117.950 # SOURCE3_SOURCE5 619 1.1004 + angle_coeff @angle:nh-nh-nh harmonic 107.672 112.230 # SOURCE3 1 + angle_coeff @angle:hn-n-i harmonic 37.457 117.240 # SOURCE3 2 0.4435 + angle_coeff @angle:hn-n-n2 harmonic 61.294 119.080 # SOURCE3_SOURCE5 133 1.1985 + angle_coeff @angle:hn-n-n3 harmonic 60.078 117.240 # SOURCE4_SOURCE5 85 1.3614 + angle_coeff @angle:hn-n-n4 harmonic 60.201 112.680 # SOURCE3 3 1.9746 + angle_coeff @angle:hn-n-n harmonic 61.137 113.200 # SOURCE3_SOURCE5 44 1.5099 + angle_coeff @angle:hn-n-na harmonic 60.720 114.350 # SOURCE3_SOURCE5 14 1.6595 + angle_coeff @angle:hn-n-nc harmonic 62.278 115.420 # SOURCE4_SOURCE5 34 0.6814 + angle_coeff @angle:hn-n-nh harmonic 61.240 113.210 # SOURCE4_SOURCE5 34 1.4195 + angle_coeff @angle:hn-n-no harmonic 59.968 110.110 # SOURCE3 1 + angle_coeff @angle:hn-n-o harmonic 66.701 116.320 # SOURCE3 2 0.0175 + angle_coeff @angle:n-nh-o harmonic 111.046 115.630 # SOURCE3 1 + angle_coeff @angle:hn-n-oh harmonic 61.737 110.740 # SOURCE4_SOURCE5 106 1.1526 + angle_coeff @angle:no-nh-no harmonic 110.729 108.550 # SOURCE3 1 + angle_coeff @angle:hn-n-os harmonic 61.835 110.010 # SOURCE4_SOURCE5 28 0.8603 + angle_coeff @angle:hn-n-p2 harmonic 53.625 118.050 # SOURCE3 7 3.0564 + angle_coeff @angle:hn-n-p3 harmonic 52.013 119.630 # SOURCE3 2 + angle_coeff @angle:hn-n-p4 harmonic 54.129 115.710 # SOURCE3 1 + angle_coeff @angle:hn-n-p5 harmonic 55.227 113.610 # SOURCE4_SOURCE5 12 0.8598 + angle_coeff @angle:hn-n-s4 harmonic 41.853 112.460 # SOURCE3 1 + angle_coeff @angle:hn-n-s harmonic 41.432 114.920 # SOURCE3 2 0.0260 + angle_coeff @angle:hn-n-s6 harmonic 43.193 112.560 # SOURCE4_SOURCE5 18 0.6934 + angle_coeff @angle:hn-n-sh harmonic 42.490 114.910 # SOURCE3 1 + angle_coeff @angle:hn-n-ss harmonic 42.420 115.600 # SOURCE3 3 0.6414 + angle_coeff @angle:hn-n-sy harmonic 43.301 112.330 # SOURCE4_SOURCE5 87 0.6324 + angle_coeff @angle:oh-nh-oh harmonic 109.556 106.270 # SOURCE3 1 + angle_coeff @angle:o-nh-o harmonic 111.924 128.060 # SOURCE3 1 + angle_coeff @angle:os-nh-os harmonic 110.145 105.270 # SOURCE3 1 + angle_coeff @angle:p2-nh-p2 harmonic 103.624 127.330 # SOURCE3 2 2.7857 + angle_coeff @angle:p3-nh-p3 harmonic 101.470 125.080 # SOURCE3 1 + angle_coeff @angle:p5-nh-p5 harmonic 110.643 112.760 # SOURCE3 1 + angle_coeff @angle:s4-nh-s4 harmonic 64.290 112.390 # SOURCE3 1 + angle_coeff @angle:s6-nh-s6 harmonic 64.034 120.270 # SOURCE3 1 + angle_coeff @angle:sh-nh-sh harmonic 63.979 119.000 # SOURCE3 1 + angle_coeff @angle:s-nh-s harmonic 61.323 118.730 # SOURCE3 1 + angle_coeff @angle:ss-nh-ss harmonic 63.871 119.250 # SOURCE3 1 + angle_coeff @angle:i-n-i harmonic 66.144 118.200 # SOURCE3 1 + angle_coeff @angle:n2-n-n2 harmonic 108.745 116.890 # SOURCE3 1 + angle_coeff @angle:n3-n-n3 harmonic 104.883 117.940 # SOURCE3 1 + angle_coeff @angle:n4-n-n4 harmonic 105.215 112.690 # SOURCE3 1 + angle_coeff @angle:na-n-na harmonic 104.916 117.380 # SOURCE3 1 + angle_coeff @angle:nc-n-nc harmonic 109.009 116.410 # CORR 2 + angle_coeff @angle:nc-n-p2 harmonic 102.805 117.210 # CORR 2 + angle_coeff @angle:nc-n-pc harmonic 102.474 117.210 # CORR 2 + angle_coeff @angle:nd-n-nd harmonic 109.009 116.410 # CORR 2 + angle_coeff @angle:nd-n-p2 harmonic 102.805 117.210 # CORR 2 + angle_coeff @angle:nd-n-pd harmonic 102.474 117.210 # CORR 2 + angle_coeff @angle:nh-n-nh harmonic 106.329 115.180 # SOURCE3 1 + angle_coeff @angle:n-n-n harmonic 106.384 114.620 # SOURCE3 1 + angle_coeff @angle:no-n-no harmonic 105.383 108.660 # SOURCE3 1 + angle_coeff @angle:br-no-o harmonic 72.469 113.190 # SOURCE3 2 + angle_coeff @angle:c1-no-o harmonic 89.075 116.630 # SOURCE3 6 + angle_coeff @angle:c2-no-o harmonic 86.856 117.670 # SOURCE3_SOURCE5 49 0.7530 + angle_coeff @angle:c3-no-o harmonic 83.512 116.930 # SOURCE3_SOURCE5 182 0.7108 + angle_coeff @angle:ca-no-o harmonic 85.942 117.760 # SOURCE3_SOURCE5 886 0.2929 + angle_coeff @angle:cc-no-o harmonic 87.737 117.490 # SOURCE4_SOURCE5 624 0.5662 + angle_coeff @angle:cl-no-o harmonic 86.532 115.080 # SOURCE3 2 + angle_coeff @angle:c-no-o harmonic 83.834 115.260 # SOURCE3 1 + angle_coeff @angle:hn-no-o harmonic 67.449 115.490 # SOURCE3 2 + angle_coeff @angle:oh-n-oh harmonic 109.825 107.260 # SOURCE3 1 + angle_coeff @angle:i-no-o harmonic 70.372 116.310 # SOURCE3 2 + angle_coeff @angle:n1-no-o harmonic 112.600 115.000 # HF/6-31G* 1 + angle_coeff @angle:n2-no-o harmonic 110.021 116.520 # SOURCE2_SOURCE5 17 2.4833 + angle_coeff @angle:n3-no-o harmonic 111.860 116.770 # SOURCE3_SOURCE5 35 0.4158 + angle_coeff @angle:n4-no-o harmonic 111.250 109.000 # SOURCE3 2 + angle_coeff @angle:na-no-o harmonic 110.472 115.570 # SOURCE3_SOURCE5 29 0.5293 + angle_coeff @angle:nh-no-o harmonic 112.798 116.080 # SOURCE3_SOURCE5 32 0.8573 + angle_coeff @angle:n-no-o harmonic 109.317 115.590 # SOURCE3_SOURCE5 14 0.7108 + angle_coeff @angle:no-no-o harmonic 91.614 112.380 # SOURCE3 4 + angle_coeff @angle:o-n-o harmonic 113.464 128.610 # SOURCE3 3 1.0626 + angle_coeff @angle:o-no-o harmonic 116.649 125.080 # SOURCE4_SOURCE5 1464 0.8585 + angle_coeff @angle:o-no-oh harmonic 112.426 114.700 # SOURCE3 2 + angle_coeff @angle:o-no-os harmonic 111.586 114.760 # SOURCE3_SOURCE5 147 2.2227 + angle_coeff @angle:o-no-p2 harmonic 103.970 117.380 # SOURCE3 20 0.8083 + angle_coeff @angle:o-no-p3 harmonic 98.510 116.780 # SOURCE3 6 0.4929 + angle_coeff @angle:o-no-p4 harmonic 97.206 116.640 # SOURCE3 6 0.0089 + angle_coeff @angle:o-no-p5 harmonic 99.077 116.690 # SOURCE3 8 0.4507 + angle_coeff @angle:o-no-s4 harmonic 71.457 114.490 # SOURCE3 6 0.5674 + angle_coeff @angle:o-no-s6 harmonic 72.259 114.390 # SOURCE3 6 0.8311 + angle_coeff @angle:o-no-s harmonic 80.020 119.810 # SOURCE3 4 0.0042 + angle_coeff @angle:o-no-sh harmonic 78.649 116.100 # SOURCE3 2 + angle_coeff @angle:o-no-ss harmonic 77.822 115.580 # SOURCE3 6 0.5860 + angle_coeff @angle:os-n-os harmonic 109.989 106.530 # SOURCE3 1 + angle_coeff @angle:p2-n-p2 harmonic 103.580 119.620 # SOURCE3 1 + angle_coeff @angle:p3-n-p3 harmonic 106.372 108.730 # SOURCE3 3 0.2591 + angle_coeff @angle:p4-n-p4 harmonic 108.671 108.550 # SOURCE3 1 + angle_coeff @angle:p5-n-p5 harmonic 114.341 99.990 # SOURCE3 1 + angle_coeff @angle:pc-n-pc harmonic 103.163 119.620 # SOURCE3 1 + angle_coeff @angle:pd-n-pd harmonic 103.163 119.620 # SOURCE3 1 + angle_coeff @angle:s4-n-s4 harmonic 63.214 113.750 # SOURCE3 1 + angle_coeff @angle:s6-n-s6 harmonic 63.403 119.680 # SOURCE3 1 + angle_coeff @angle:sh-n-sh harmonic 63.230 119.030 # SOURCE3 1 + angle_coeff @angle:s-n-s harmonic 60.100 126.000 # SOURCE3 1 + angle_coeff @angle:ss-n-ss harmonic 63.451 118.490 # SOURCE3 1 + angle_coeff @angle:br-oh-ho harmonic 43.172 101.600 # SOURCE3 1 + angle_coeff @angle:c1-oh-ho harmonic 51.954 108.760 # SOURCE3 1 + angle_coeff @angle:c2-oh-ho harmonic 51.795 107.630 # SOURCE3_SOURCE5 86 1.5038 + angle_coeff @angle:c3-oh-ho harmonic 49.027 107.260 # SOURCE3_SOURCE5 7781 0.7665 + angle_coeff @angle:ca-oh-ho harmonic 50.712 108.580 # SOURCE3_SOURCE5 3580 0.7052 + angle_coeff @angle:cc-oh-ho harmonic 51.627 107.120 # CORR_SOURCE5 226 1.6427 + angle_coeff @angle:cd-oh-ho harmonic 51.627 107.120 # CORR_SOURCE5 226 1.6427 + angle_coeff @angle:ce-oh-ho harmonic 51.587 106.830 # CORR_SOURCE5 48 1.2629 + angle_coeff @angle:cf-oh-ho harmonic 51.587 106.830 # CORR_SOURCE5 48 1.2629 + angle_coeff @angle:c-oh-ho harmonic 51.617 106.550 # SOURCE3_SOURCE5 2765 1.0627 + angle_coeff @angle:cl-oh-ho harmonic 50.601 102.400 # SOURCE2 1 + angle_coeff @angle:cx-oh-ho harmonic 51.376 106.170 # SOURCE3 3 0.0644 + angle_coeff @angle:cy-oh-ho harmonic 49.289 107.690 # SOURCE4_SOURCE5 21 0.5952 + angle_coeff @angle:f-oh-ho harmonic 64.650 96.800 # SOURCE2 1 + angle_coeff @angle:ho-oh-ho harmonic 42.178 106.490 # SOURCE2_SOURCE5 23 1.3050 + angle_coeff @angle:ho-oh-i harmonic 37.979 107.980 # SOURCE3 2 + angle_coeff @angle:ho-oh-n1 harmonic 66.474 107.810 # HF/6-31G* 1 + angle_coeff @angle:ho-oh-n2 harmonic 63.987 103.090 # SOURCE3_SOURCE5 185 1.2900 + angle_coeff @angle:ho-oh-n3 harmonic 63.233 102.260 # SOURCE3_SOURCE5 28 0.5790 + angle_coeff @angle:ho-oh-n4 harmonic 62.546 106.630 # SOURCE3 3 0.2770 + angle_coeff @angle:ho-oh-n harmonic 63.907 101.290 # SOURCE3_SOURCE5 114 1.0315 + angle_coeff @angle:ho-oh-na harmonic 63.538 104.370 # SOURCE3_SOURCE5 16 0.9188 + angle_coeff @angle:ho-oh-nh harmonic 63.021 102.770 # SOURCE4_SOURCE5 57 0.7554 + angle_coeff @angle:ho-oh-no harmonic 63.640 102.170 # SOURCE3 1 + angle_coeff @angle:ho-oh-o harmonic 59.432 100.870 # SOURCE3 1 + angle_coeff @angle:ho-oh-oh harmonic 62.055 98.720 # SOURCE3 2 + angle_coeff @angle:ho-oh-os harmonic 62.321 99.680 # SOURCE4_SOURCE5 45 0.3142 + angle_coeff @angle:ho-oh-p2 harmonic 58.567 109.450 # SOURCE3 8 3.3491 + angle_coeff @angle:ho-oh-p3 harmonic 56.437 110.640 # SOURCE3 3 0.5191 + angle_coeff @angle:ho-oh-p4 harmonic 57.939 110.190 # SOURCE3 4 0.2372 + angle_coeff @angle:ho-oh-p5 harmonic 58.997 110.080 # SOURCE3_SOURCE5 1074 1.1258 + angle_coeff @angle:ho-oh-py harmonic 58.835 110.490 # SOURCE3_SOURCE5 115 1.4927 + angle_coeff @angle:ho-oh-s4 harmonic 44.189 106.850 # SOURCE4_SOURCE5 28 0.5669 + angle_coeff @angle:ho-oh-s harmonic 42.242 100.150 # SOURCE3 2 + angle_coeff @angle:ho-oh-s6 harmonic 45.957 107.260 # SOURCE3_SOURCE5 180 0.7965 + angle_coeff @angle:ho-oh-sh harmonic 44.429 106.240 # SOURCE3 2 0.0661 + angle_coeff @angle:ho-oh-ss harmonic 44.367 107.110 # SOURCE3_SOURCE5 12 1.0472 + angle_coeff @angle:ho-oh-sy harmonic 45.671 106.420 # SOURCE4_SOURCE5 121 0.3216 + angle_coeff @angle:br-os-br harmonic 67.436 110.630 # SOURCE3 1 + angle_coeff @angle:c1-os-c1 harmonic 71.202 115.020 # SOURCE3 1 + angle_coeff @angle:c1-os-c3 harmonic 68.518 113.390 # SOURCE3 1 + angle_coeff @angle:c2-os-c2 harmonic 69.600 113.140 # SOURCE3 6 2.1932 + angle_coeff @angle:c2-os-c3 harmonic 66.993 115.590 # SOURCE3_SOURCE5 149 2.3501 + angle_coeff @angle:c2-os-ca harmonic 67.843 118.200 # SOURCE3_SOURCE5 13 0.6779 + angle_coeff @angle:c2-os-n2 harmonic 83.963 118.130 # SOURCE3 1 + angle_coeff @angle:c2-os-na harmonic 88.073 103.850 # SOURCE3 4 0.6297 + angle_coeff @angle:c2-os-os harmonic 87.781 102.770 # SOURCE3 1 + angle_coeff @angle:c2-os-p5 harmonic 82.312 126.370 # SOURCE4 7 1.7939 + angle_coeff @angle:c2-os-ss harmonic 66.609 108.130 # SOURCE3 1 + angle_coeff @angle:c3-os-c3 harmonic 66.293 112.480 # SOURCE4_SOURCE5 4012 1.7399 + angle_coeff @angle:c3-os-ca harmonic 66.103 117.960 # SOURCE4_SOURCE5 7354 1.4497 + angle_coeff @angle:c3-os-cc harmonic 66.432 117.370 # CORR_SOURCE5 411 1.1548 + angle_coeff @angle:c3-os-cd harmonic 66.432 117.370 # CORR_SOURCE5 411 1.1548 + angle_coeff @angle:c3-os-ce harmonic 66.603 116.090 # CORR_SOURCE5 59 1.9942 + angle_coeff @angle:c3-os-cf harmonic 66.603 116.090 # CORR_SOURCE5 59 1.9942 + angle_coeff @angle:c3-os-cl harmonic 71.832 110.500 # SOURCE2 1 + angle_coeff @angle:c3-os-cy harmonic 66.337 111.750 # SOURCE4_SOURCE5 19 0.7990 + angle_coeff @angle:c3-os-i harmonic 59.723 113.700 # SOURCE3 1 + angle_coeff @angle:c3-os-n1 harmonic 85.969 113.500 # HF/6-31G* 1 + angle_coeff @angle:c3-os-n2 harmonic 85.118 109.230 # SOURCE3_SOURCE5 93 0.8090 + angle_coeff @angle:c3-os-n3 harmonic 83.747 109.830 # SOURCE4_SOURCE5 46 1.7350 + angle_coeff @angle:c3-os-n4 harmonic 84.065 110.500 # SOURCE3 3 0.5426 + angle_coeff @angle:c3-os-n harmonic 84.730 109.680 # SOURCE4_SOURCE5 42 0.9897 + angle_coeff @angle:c3-os-na harmonic 83.212 110.980 # SOURCE3_SOURCE5 17 1.2781 + angle_coeff @angle:c3-os-nc harmonic 83.792 112.730 # SOURCE3 2 1.0358 + angle_coeff @angle:c3-os-nd harmonic 83.792 112.730 # SOURCE3 2 + angle_coeff @angle:c3-os-nh harmonic 84.502 109.790 # SOURCE4_SOURCE5 22 0.2157 + angle_coeff @angle:c3-os-no harmonic 82.802 113.890 # SOURCE4_SOURCE5 112 0.3140 + angle_coeff @angle:c3-os-o harmonic 84.510 103.000 # SOURCE3 1 + angle_coeff @angle:c3-os-oh harmonic 83.965 108.110 # SOURCE4_SOURCE5 34 0.5701 + angle_coeff @angle:c3-os-os harmonic 83.957 107.370 # SOURCE3_SOURCE5 55 0.9835 + angle_coeff @angle:c3-os-p2 harmonic 86.122 115.470 # SOURCE3 8 2.6374 + angle_coeff @angle:c3-os-p3 harmonic 81.943 117.510 # SOURCE3_SOURCE5 11 0.9552 + angle_coeff @angle:c3-os-p4 harmonic 83.257 117.480 # SOURCE3 4 0.3850 + angle_coeff @angle:c3-os-p5 harmonic 83.251 119.540 # SOURCE3_SOURCE5 665 1.1338 + angle_coeff @angle:c3-os-py harmonic 83.113 119.570 # SOURCE3_SOURCE5 59 1.1952 + angle_coeff @angle:c3-os-s4 harmonic 64.572 113.210 # SOURCE3_SOURCE5 18 1.1865 + angle_coeff @angle:c3-os-s6 harmonic 65.683 115.870 # SOURCE4_SOURCE5 144 1.2750 + angle_coeff @angle:c3-os-s harmonic 62.691 109.550 # SOURCE3 1 + angle_coeff @angle:c3-os-sh harmonic 65.257 112.820 # SOURCE3 1 + angle_coeff @angle:c3-os-ss harmonic 64.028 114.010 # SOURCE3_SOURCE5 8 0.2853 + angle_coeff @angle:ca-os-ca harmonic 67.119 119.890 # SOURCE4_SOURCE5 312 1.5712 + angle_coeff @angle:ca-os-cc harmonic 69.301 113.080 # CORR_SOURCE5 343 1.5098 + angle_coeff @angle:ca-os-cd harmonic 69.301 113.080 # CORR_SOURCE5 343 1.5098 + angle_coeff @angle:ca-os-n3 harmonic 84.583 112.190 # SOURCE3 1 + angle_coeff @angle:ca-os-na harmonic 85.998 108.240 # SOURCE3 1 + angle_coeff @angle:ca-os-nc harmonic 86.989 109.320 # SOURCE3_SOURCE5 7 0.0434 + angle_coeff @angle:ca-os-nd harmonic 86.989 109.320 # SOURCE3_SOURCE5 7 0.0434 + angle_coeff @angle:ca-os-p5 harmonic 83.193 123.180 # SOURCE4_SOURCE5 136 1.2191 + angle_coeff @angle:ca-os-s6 harmonic 66.238 117.180 # SOURCE4_SOURCE5 46 1.0420 + angle_coeff @angle:c-os-c2 harmonic 68.118 118.220 # SOURCE4_SOURCE5 22 0.6933 + angle_coeff @angle:c-os-c3 harmonic 66.906 115.980 # SOURCE3_SOURCE5 2731 1.0103 + angle_coeff @angle:c-os-c harmonic 67.462 120.640 # SOURCE4 7 1.5114 + angle_coeff @angle:c-os-ca harmonic 67.041 121.150 # SOURCE4_SOURCE5 731 1.7389 + angle_coeff @angle:c-os-cc harmonic 67.659 119.620 # SOURCE3 5 6.0675 + angle_coeff @angle:cc-os-cc harmonic 71.537 106.720 # CORR_SOURCE5 406 0.7345 + angle_coeff @angle:cc-os-cd harmonic 67.837 118.680 # SOURCE4_SOURCE5 49 2.2289 + angle_coeff @angle:c-os-cd harmonic 67.659 119.620 # SOURCE3 5 6.0675 + angle_coeff @angle:cc-os-na harmonic 84.874 111.660 # SOURCE3 28 4.1343 + angle_coeff @angle:cc-os-nc harmonic 87.598 108.370 # SOURCE3_SOURCE5 148 0.8594 + angle_coeff @angle:cc-os-os harmonic 85.382 108.470 # SOURCE3 2 + angle_coeff @angle:cc-os-ss harmonic 63.313 119.590 # SOURCE3 1 + angle_coeff @angle:c-os-cy harmonic 75.270 91.100 # SOURCE3 2 0.0155 + angle_coeff @angle:cd-os-cd harmonic 71.537 106.720 # CORR_SOURCE5 406 0.7345 + angle_coeff @angle:cd-os-na harmonic 84.874 111.660 # SOURCE3 28 4.1343 + angle_coeff @angle:cd-os-nd harmonic 87.598 108.370 # SOURCE3_SOURCE5 148 0.8594 + angle_coeff @angle:cd-os-os harmonic 85.382 108.470 # SOURCE3 2 + angle_coeff @angle:cd-os-ss harmonic 63.313 119.590 # SOURCE3 1 + angle_coeff @angle:cl-os-cl harmonic 80.567 110.760 # SOURCE3 2 + angle_coeff @angle:c-os-n2 harmonic 86.219 112.120 # SOURCE4_SOURCE5 16 0.1285 + angle_coeff @angle:c-os-n harmonic 85.927 112.240 # SOURCE4_SOURCE5 17 0.6206 + angle_coeff @angle:c-os-oh harmonic 85.021 110.500 # SOURCE3 1 + angle_coeff @angle:c-os-os harmonic 84.800 110.200 # SOURCE4_SOURCE5 22 1.3187 + angle_coeff @angle:c-os-p5 harmonic 83.749 122.130 # SOURCE4_SOURCE5 11 0.5685 + angle_coeff @angle:c-os-sy harmonic 65.179 113.490 # SOURCE3 1 + angle_coeff @angle:cx-os-cx harmonic 89.127 61.780 # SOURCE4_SOURCE5 379 0.2104 + angle_coeff @angle:cx-os-n harmonic 114.351 59.990 # SOURCE3 1 + angle_coeff @angle:cx-os-os harmonic 115.519 56.520 # SOURCE3 2 + angle_coeff @angle:cy-os-cy harmonic 72.980 91.860 # SOURCE2_SOURCE5 16 1.0042 + angle_coeff @angle:f-os-f harmonic 112.297 103.300 # SOURCE2 1 + angle_coeff @angle:f-os-os harmonic 105.904 109.500 # SOURCE2 1 + angle_coeff @angle:i-os-i harmonic 65.023 115.670 # SOURCE3 1 + angle_coeff @angle:n1-os-n1 harmonic 111.016 117.790 # HF/6-31G* 1 + angle_coeff @angle:n2-os-n2 harmonic 108.962 106.830 # SOURCE3 1 + angle_coeff @angle:n2-os-s6 harmonic 84.516 111.300 # SOURCE4_SOURCE5 14 0.5651 + angle_coeff @angle:n3-os-n3 harmonic 106.985 104.880 # SOURCE3 1 + angle_coeff @angle:n4-os-n4 harmonic 103.723 114.680 # SOURCE3 1 + angle_coeff @angle:na-os-na harmonic 104.414 109.590 # SOURCE3 1 + angle_coeff @angle:na-os-ss harmonic 83.603 104.340 # SOURCE3 1 + angle_coeff @angle:nc-os-nc harmonic 106.078 112.750 # SOURCE2_SOURCE5 12 0.7540 + angle_coeff @angle:nc-os-ss harmonic 81.743 110.970 # SOURCE3 1 + angle_coeff @angle:nd-os-nd harmonic 106.078 112.750 # SOURCE2_SOURCE5 12 0.7540 + angle_coeff @angle:nd-os-ss harmonic 81.743 110.970 # SOURCE3 1 + angle_coeff @angle:nh-os-nh harmonic 107.169 108.290 # SOURCE3 1 + angle_coeff @angle:n-os-n harmonic 107.646 108.310 # SOURCE3 1 + angle_coeff @angle:no-os-no harmonic 105.015 111.860 # SOURCE3 1 + angle_coeff @angle:n-os-s6 harmonic 83.504 113.630 # SOURCE4_SOURCE5 13 0.1799 + angle_coeff @angle:o-os-o harmonic 97.999 114.680 # SOURCE3 1 + angle_coeff @angle:p2-os-p2 harmonic 112.427 120.020 # SOURCE3 1 + angle_coeff @angle:p2-os-p5 harmonic 117.003 107.860 # SOURCE3 1 + angle_coeff @angle:p3-os-p3 harmonic 105.094 121.220 # SOURCE3 1 + angle_coeff @angle:p3-os-py harmonic 114.455 105.580 # SOURCE3 1 + angle_coeff @angle:p5-os-p5 harmonic 106.787 126.250 # SOURCE3 1 + angle_coeff @angle:s4-os-s4 harmonic 65.797 111.630 # SOURCE3 1 + angle_coeff @angle:s6-os-s6 harmonic 66.445 119.070 # SOURCE3 2 0.4318 + angle_coeff @angle:sh-os-sh harmonic 64.549 118.950 # SOURCE3 1 + angle_coeff @angle:s-os-s harmonic 60.143 118.080 # SOURCE3 1 + angle_coeff @angle:ss-os-ss harmonic 64.198 115.640 # SOURCE3 1 + angle_coeff @angle:br-p2-br harmonic 50.367 108.600 # SOURCE3 1 + angle_coeff @angle:br-p2-c2 harmonic 49.320 102.320 # SOURCE3 2 0.0146 + angle_coeff @angle:br-p2-n2 harmonic 61.779 103.330 # SOURCE3 1 + angle_coeff @angle:br-p2-o harmonic 59.925 110.870 # SOURCE3 1 + angle_coeff @angle:br-p2-p2 harmonic 63.559 115.460 # SOURCE3 4 7.8622 + angle_coeff @angle:br-p2-s harmonic 50.714 110.520 # SOURCE3 1 + angle_coeff @angle:c1-p2-c1 harmonic 49.523 99.040 # SOURCE3 1 + angle_coeff @angle:c1-p2-c2 harmonic 50.326 101.290 # SOURCE3 1 + angle_coeff @angle:c1-p2-n2 harmonic 63.856 101.790 # SOURCE3 1 + angle_coeff @angle:c1-p2-o harmonic 63.431 107.620 # SOURCE3 1 + angle_coeff @angle:c1-p2-p2 harmonic 68.223 99.540 # SOURCE3 1 + angle_coeff @angle:c1-p2-s harmonic 51.746 105.900 # SOURCE3 1 + angle_coeff @angle:c2-p2-c2 harmonic 51.141 104.500 # SOURCE3 1 + angle_coeff @angle:c2-p2-c3 harmonic 48.776 101.900 # SOURCE3 4 0.1132 + angle_coeff @angle:c2-p2-ca harmonic 49.013 101.950 # SOURCE3 1 + angle_coeff @angle:c2-p2-cl harmonic 54.318 102.720 # SOURCE3 2 + angle_coeff @angle:c2-p2-f harmonic 67.755 103.470 # SOURCE3 2 0.0136 + angle_coeff @angle:c2-p2-hp harmonic 37.280 97.190 # SOURCE3 3 0.0216 + angle_coeff @angle:c2-p2-i harmonic 44.010 101.940 # SOURCE3 2 0.0368 + angle_coeff @angle:c2-p2-n2 harmonic 66.728 99.880 # SOURCE3 1 + angle_coeff @angle:c2-p2-n3 harmonic 64.858 101.800 # SOURCE3 1 + angle_coeff @angle:c2-p2-n4 harmonic 60.347 98.260 # SOURCE3 6 0.1522 + angle_coeff @angle:c2-p2-n harmonic 63.154 103.280 # SOURCE3 4 3.3113 + angle_coeff @angle:c2-p2-na harmonic 62.619 103.990 # SOURCE3 8 1.6834 + angle_coeff @angle:c2-p2-nh harmonic 63.638 105.170 # SOURCE3 8 0.8263 + angle_coeff @angle:c2-p2-no harmonic 64.740 97.970 # SOURCE3 3 0.4175 + angle_coeff @angle:c2-p2-o harmonic 63.763 115.160 # SOURCE3 1 + angle_coeff @angle:c2-p2-oh harmonic 65.278 102.890 # SOURCE3 3 0.8191 + angle_coeff @angle:c2-p2-os harmonic 66.578 102.120 # SOURCE3 4 0.8783 + angle_coeff @angle:c2-p2-p2 harmonic 70.059 99.560 # SOURCE3 1 + angle_coeff @angle:c2-p2-p3 harmonic 61.583 99.270 # SOURCE3 4 1.1590 + angle_coeff @angle:c2-p2-p4 harmonic 61.685 96.940 # SOURCE3 1 + angle_coeff @angle:c2-p2-p5 harmonic 61.450 97.610 # SOURCE3 1 + angle_coeff @angle:c2-p2-s4 harmonic 48.314 95.150 # SOURCE3 1 + angle_coeff @angle:c2-p2-s6 harmonic 48.407 95.510 # SOURCE3 1 + angle_coeff @angle:c2-p2-s harmonic 53.268 105.530 # SOURCE3 1 + angle_coeff @angle:c2-p2-sh harmonic 50.735 101.490 # SOURCE3 3 0.0057 + angle_coeff @angle:c2-p2-ss harmonic 50.746 101.810 # SOURCE3 4 0.5883 + angle_coeff @angle:c3-p2-c3 harmonic 47.191 99.300 # SOURCE3 1 + angle_coeff @angle:c3-p2-n2 harmonic 62.233 100.820 # SOURCE3 1 + angle_coeff @angle:c3-p2-o harmonic 61.561 106.720 # SOURCE3 1 + angle_coeff @angle:c3-p2-os harmonic 62.459 101.340 # SOURCE3 1 + angle_coeff @angle:c3-p2-p2 harmonic 66.273 100.480 # SOURCE3 1 + angle_coeff @angle:c3-p2-s harmonic 50.533 105.680 # SOURCE3 1 + angle_coeff @angle:ca-p2-ca harmonic 47.481 99.700 # SOURCE3 1 + angle_coeff @angle:ca-p2-n2 harmonic 62.575 100.820 # SOURCE3 1 + angle_coeff @angle:ca-p2-n harmonic 64.349 89.970 # SOURCE3 1 + angle_coeff @angle:ca-p2-na harmonic 64.367 89.210 # SOURCE3 1 + angle_coeff @angle:ca-p2-o harmonic 61.891 106.880 # SOURCE3 1 + angle_coeff @angle:ca-p2-s harmonic 50.228 107.930 # SOURCE3 1 + angle_coeff @angle:c-p2-c2 harmonic 49.148 97.300 # SOURCE3 1 + angle_coeff @angle:c-p2-c harmonic 48.369 90.100 # SOURCE3 1 + angle_coeff @angle:ce-p2-o harmonic 62.381 107.440 # SOURCE3 1 + angle_coeff @angle:ce-p2-s harmonic 51.184 105.540 # SOURCE3 1 + angle_coeff @angle:cf-p2-o harmonic 62.381 107.440 # SOURCE3 1 + angle_coeff @angle:cf-p2-s harmonic 51.184 105.540 # SOURCE3 1 + angle_coeff @angle:cl-p2-cl harmonic 58.906 108.700 # SOURCE3 1 + angle_coeff @angle:cl-p2-n2 harmonic 68.360 103.380 # SOURCE3 1 + angle_coeff @angle:cl-p2-o harmonic 66.726 110.570 # SOURCE3 1 + angle_coeff @angle:cl-p2-p2 harmonic 73.823 103.110 # SOURCE3 1 + angle_coeff @angle:cl-p2-s harmonic 55.803 110.110 # SOURCE3 1 + angle_coeff @angle:f-p2-f harmonic 88.550 107.100 # SOURCE3 1 + angle_coeff @angle:f-p2-n2 harmonic 86.735 103.570 # SOURCE3 1 + angle_coeff @angle:f-p2-o harmonic 86.673 110.610 # SOURCE3 1 + angle_coeff @angle:f-p2-p2 harmonic 89.962 103.480 # SOURCE3 1 + angle_coeff @angle:f-p2-s harmonic 66.939 114.710 # SOURCE3 2 5.2794 + angle_coeff @angle:hp-p2-hp harmonic 27.644 98.760 # SOURCE3 1 + angle_coeff @angle:hp-p2-n1 harmonic 46.969 95.180 # SOURCE3 2 1.5708 + angle_coeff @angle:hp-p2-n2 harmonic 48.480 95.540 # SOURCE3 19 4.7352 + angle_coeff @angle:hp-p2-ne harmonic 48.264 100.100 # SOURCE3 14 6.1290 + angle_coeff @angle:hp-p2-nf harmonic 48.264 100.100 # SOURCE3 14 + angle_coeff @angle:hp-p2-o harmonic 48.141 105.580 # SOURCE3 1 + angle_coeff @angle:hp-p2-p2 harmonic 47.796 101.880 # SOURCE3 27 12.9535 + angle_coeff @angle:hp-p2-p4 harmonic 40.954 94.510 # SOURCE3 1 + angle_coeff @angle:hp-p2-p5 harmonic 42.165 89.070 # SOURCE3 1 + angle_coeff @angle:hp-p2-pe harmonic 47.048 97.250 # SOURCE3 16 8.8916 + angle_coeff @angle:hp-p2-pf harmonic 47.048 97.250 # SOURCE3 16 + angle_coeff @angle:hp-p2-s4 harmonic 32.527 89.990 # SOURCE3 1 + angle_coeff @angle:hp-p2-s harmonic 37.377 102.520 # SOURCE3 1 + angle_coeff @angle:hp-p2-s6 harmonic 33.031 88.130 # SOURCE3 1 + angle_coeff @angle:i-p2-i harmonic 47.836 104.160 # SOURCE3 1 + angle_coeff @angle:i-p2-n2 harmonic 55.025 101.770 # SOURCE3 1 + angle_coeff @angle:i-p2-o harmonic 52.674 109.510 # SOURCE3 1 + angle_coeff @angle:i-p2-p2 harmonic 60.877 102.630 # SOURCE3 1 + angle_coeff @angle:i-p2-s harmonic 45.705 110.600 # SOURCE3 1 + angle_coeff @angle:n1-p2-n1 harmonic 87.795 86.220 # HF/6-31G* 1 + angle_coeff @angle:n2-p2-n2 harmonic 86.095 98.000 # SOURCE3 1 + angle_coeff @angle:n2-p2-n3 harmonic 83.297 100.420 # SOURCE3 1 + angle_coeff @angle:n2-p2-n4 harmonic 78.374 93.420 # SOURCE3 1 + angle_coeff @angle:n2-p2-na harmonic 80.458 102.030 # SOURCE3 1 + angle_coeff @angle:n2-p2-nh harmonic 82.457 101.870 # SOURCE3 2 0.8491 + angle_coeff @angle:n2-p2-no harmonic 82.358 98.120 # SOURCE3 1 + angle_coeff @angle:n2-p2-o harmonic 81.674 115.340 # SOURCE3 1 + angle_coeff @angle:n2-p2-oh harmonic 80.728 109.720 # SOURCE3 1 + angle_coeff @angle:n2-p2-os harmonic 85.101 102.290 # SOURCE3 1 + angle_coeff @angle:n2-p2-p3 harmonic 77.520 99.510 # SOURCE3 1 + angle_coeff @angle:n2-p2-p4 harmonic 75.847 101.730 # SOURCE3 1 + angle_coeff @angle:n2-p2-p5 harmonic 79.007 93.680 # SOURCE3 1 + angle_coeff @angle:n2-p2-s4 harmonic 60.003 97.830 # SOURCE3 1 + angle_coeff @angle:n2-p2-s6 harmonic 60.149 98.140 # SOURCE3 1 + angle_coeff @angle:n2-p2-s harmonic 65.491 112.940 # SOURCE3 1 + angle_coeff @angle:n2-p2-sh harmonic 64.416 100.820 # SOURCE3 1 + angle_coeff @angle:n2-p2-ss harmonic 64.240 101.760 # SOURCE3 1 + angle_coeff @angle:n3-p2-n3 harmonic 79.448 106.300 # SOURCE3 1 + angle_coeff @angle:n3-p2-o harmonic 82.859 106.830 # SOURCE3 1 + angle_coeff @angle:n3-p2-p2 harmonic 87.256 100.580 # SOURCE3 1 + angle_coeff @angle:n3-p2-s harmonic 66.611 105.750 # SOURCE3 1 + angle_coeff @angle:n4-p2-n4 harmonic 74.750 88.800 # SOURCE3 1 + angle_coeff @angle:n4-p2-o harmonic 76.313 101.360 # SOURCE3 1 + angle_coeff @angle:n4-p2-p2 harmonic 82.466 96.530 # SOURCE3 1 + angle_coeff @angle:n4-p2-s harmonic 61.808 104.980 # SOURCE3 1 + angle_coeff @angle:na-p2-na harmonic 75.931 106.100 # SOURCE3 1 + angle_coeff @angle:na-p2-o harmonic 80.149 107.460 # SOURCE3 1 + angle_coeff @angle:na-p2-s harmonic 64.498 108.150 # SOURCE3 1 + angle_coeff @angle:ne-p2-o harmonic 85.784 107.710 # SOURCE3 1 + angle_coeff @angle:ne-p2-s harmonic 68.411 105.500 # SOURCE3 1 + angle_coeff @angle:nf-p2-o harmonic 85.784 107.710 # SOURCE3 1 + angle_coeff @angle:nf-p2-s harmonic 68.411 105.500 # SOURCE3 1 + angle_coeff @angle:nh-p2-nh harmonic 79.891 104.000 # SOURCE3 1 + angle_coeff @angle:nh-p2-o harmonic 82.088 108.110 # SOURCE3 2 0.6773 + angle_coeff @angle:nh-p2-p2 harmonic 84.120 107.730 # SOURCE3 3 3.1678 + angle_coeff @angle:nh-p2-s harmonic 65.274 109.620 # SOURCE3 2 1.7725 + angle_coeff @angle:n-p2-n2 harmonic 82.195 98.850 # SOURCE3 1 + angle_coeff @angle:n-p2-o harmonic 81.559 105.080 # SOURCE3 1 + angle_coeff @angle:no-p2-no harmonic 79.425 98.200 # SOURCE3 1 + angle_coeff @angle:no-p2-o harmonic 81.482 104.870 # SOURCE3 1 + angle_coeff @angle:no-p2-p2 harmonic 82.518 108.570 # SOURCE3 3 8.2121 + angle_coeff @angle:no-p2-s harmonic 64.423 109.060 # SOURCE3 2 5.4074 + angle_coeff @angle:n-p2-p2 harmonic 85.198 102.120 # SOURCE3 1 + angle_coeff @angle:n-p2-s harmonic 63.562 112.340 # SOURCE3 1 + angle_coeff @angle:oh-p2-oh harmonic 83.880 100.100 # SOURCE3 1 + angle_coeff @angle:oh-p2-p2 harmonic 85.099 107.820 # SOURCE3 2 2.6708 + angle_coeff @angle:oh-p2-s harmonic 66.041 109.750 # SOURCE3 1 + angle_coeff @angle:o-p2-o harmonic 82.822 119.960 # SOURCE3 1 + angle_coeff @angle:o-p2-oh harmonic 82.704 110.460 # SOURCE3 1 + angle_coeff @angle:o-p2-os harmonic 85.052 108.810 # SOURCE3 1 + angle_coeff @angle:o-p2-p2 harmonic 84.879 114.230 # SOURCE3 1 + angle_coeff @angle:o-p2-p3 harmonic 75.364 106.690 # SOURCE3 1 + angle_coeff @angle:o-p2-p4 harmonic 75.313 104.370 # SOURCE3 1 + angle_coeff @angle:o-p2-p5 harmonic 75.237 104.490 # SOURCE3 1 + angle_coeff @angle:o-p2-pe harmonic 72.675 145.960 # SOURCE3 1 + angle_coeff @angle:o-p2-pf harmonic 72.675 145.960 # SOURCE3 1 + angle_coeff @angle:o-p2-s4 harmonic 57.795 106.590 # SOURCE3 1 + angle_coeff @angle:o-p2-s6 harmonic 58.473 105.040 # SOURCE3 1 + angle_coeff @angle:o-p2-s harmonic 65.598 117.420 # SOURCE3 1 + angle_coeff @angle:o-p2-sh harmonic 62.592 109.600 # SOURCE3 1 + angle_coeff @angle:os-p2-os harmonic 87.712 98.300 # SOURCE3 1 + angle_coeff @angle:os-p2-p2 harmonic 88.869 101.460 # SOURCE3 1 + angle_coeff @angle:o-p2-ss harmonic 62.723 109.600 # SOURCE3 1 + angle_coeff @angle:os-p2-s harmonic 67.319 108.470 # SOURCE3 3 1.7065 + angle_coeff @angle:p2-p2-n2 harmonic 90.057 97.400 # SOURCE3 1 + angle_coeff @angle:p2-p2-p3 harmonic 83.101 101.730 # SOURCE3 1 + angle_coeff @angle:p2-p2-p4 harmonic 82.238 101.980 # SOURCE3 1 + angle_coeff @angle:p2-p2-p5 harmonic 83.299 99.330 # SOURCE3 1 + angle_coeff @angle:p2-p2-s4 harmonic 65.891 95.730 # SOURCE3 1 + angle_coeff @angle:p2-p2-s6 harmonic 66.042 95.950 # SOURCE3 1 + angle_coeff @angle:p2-p2-s harmonic 69.717 111.280 # SOURCE3 1 + angle_coeff @angle:p2-p2-sh harmonic 64.935 113.940 # SOURCE3 3 8.5009 + angle_coeff @angle:p3-p2-p3 harmonic 77.638 101.000 # SOURCE3 1 + angle_coeff @angle:p3-p2-s harmonic 61.492 113.280 # SOURCE3 2 6.7035 + angle_coeff @angle:p4-p2-s harmonic 63.615 103.890 # SOURCE3 1 + angle_coeff @angle:p5-p2-p5 harmonic 81.461 89.400 # SOURCE3 1 + angle_coeff @angle:p5-p2-s harmonic 64.429 101.210 # SOURCE3 1 + angle_coeff @angle:pe-p2-s harmonic 69.635 106.350 # SOURCE3 1 + angle_coeff @angle:pf-p2-s harmonic 69.635 106.350 # SOURCE3 1 + angle_coeff @angle:s4-p2-s4 harmonic 50.406 85.300 # SOURCE3 1 + angle_coeff @angle:s6-p2-s6 harmonic 47.194 98.200 # SOURCE3 1 + angle_coeff @angle:sh-p2-sh harmonic 52.119 98.500 # SOURCE3 1 + angle_coeff @angle:s-p2-s harmonic 55.726 106.600 # SOURCE3 1 + angle_coeff @angle:s-p2-s4 harmonic 49.051 105.290 # SOURCE3 1 + angle_coeff @angle:s-p2-s6 harmonic 48.843 106.930 # SOURCE3 1 + angle_coeff @angle:s-p2-sh harmonic 51.478 110.730 # SOURCE3 2 0.0232 + angle_coeff @angle:s-p2-ss harmonic 50.784 114.140 # SOURCE3 4 5.9223 + angle_coeff @angle:ss-p2-ss harmonic 52.411 97.900 # SOURCE3 1 + angle_coeff @angle:br-p3-br harmonic 51.098 103.540 # SOURCE3 1 + angle_coeff @angle:br-p3-hp harmonic 32.984 96.360 # SOURCE3 4 0.6701 + angle_coeff @angle:c1-p3-c1 harmonic 48.612 100.500 # SOURCE3 1 + angle_coeff @angle:c1-p3-f harmonic 66.318 96.900 # SOURCE2 1 + angle_coeff @angle:c1-p3-hp harmonic 34.779 97.670 # SOURCE3 2 + angle_coeff @angle:c2-p3-c2 harmonic 47.149 101.770 # SOURCE3 3 + angle_coeff @angle:c2-p3-hp harmonic 34.073 97.850 # SOURCE3 4 + angle_coeff @angle:c3-p3-c3 harmonic 47.098 99.350 # SOURCE3_SOURCE5 108 0.9814 + angle_coeff @angle:c3-p3-ca harmonic 46.899 101.940 # SOURCE3 2 + angle_coeff @angle:c3-p3-cl harmonic 54.343 99.890 # SOURCE3 1 + angle_coeff @angle:c3-p3-f harmonic 64.355 97.800 # SOURCE2 1 + angle_coeff @angle:c3-p3-hp harmonic 33.769 97.480 # SOURCE3_SOURCE5 20 0.3444 + angle_coeff @angle:c3-p3-n2 harmonic 61.301 96.550 # SOURCE3 2 + angle_coeff @angle:c3-p3-n3 harmonic 60.308 101.410 # SOURCE3_SOURCE5 22 1.5604 + angle_coeff @angle:c3-p3-n4 harmonic 59.355 96.940 # SOURCE3 6 0.4815 + angle_coeff @angle:c3-p3-n harmonic 59.620 101.770 # SOURCE3 12 2.4449 + angle_coeff @angle:c3-p3-na harmonic 60.213 100.170 # SOURCE3 4 0.0554 + angle_coeff @angle:c3-p3-nh harmonic 59.410 104.500 # SOURCE3 2 + angle_coeff @angle:c3-p3-no harmonic 59.922 96.980 # SOURCE3 2 + angle_coeff @angle:c3-p3-o harmonic 60.035 111.670 # SOURCE3 28 5.3387 + angle_coeff @angle:c3-p3-oh harmonic 62.034 98.210 # SOURCE3 2 + angle_coeff @angle:c3-p3-os harmonic 61.657 99.530 # SOURCE3 3 1.7678 + angle_coeff @angle:c3-p3-p3 harmonic 58.575 99.880 # SOURCE3_SOURCE5 26 1.6230 + angle_coeff @angle:c3-p3-p5 harmonic 58.297 100.900 # SOURCE3 10 2.7070 + angle_coeff @angle:c3-p3-s4 harmonic 47.756 98.880 # SOURCE3 8 6.2235 + angle_coeff @angle:c3-p3-s6 harmonic 47.355 101.180 # SOURCE3 12 6.4536 + angle_coeff @angle:c3-p3-sh harmonic 47.131 98.710 # SOURCE3 2 + angle_coeff @angle:c3-p3-ss harmonic 47.137 99.370 # SOURCE3 2 + angle_coeff @angle:ca-p3-ca harmonic 47.814 99.860 # SOURCE3 1 + angle_coeff @angle:ca-p3-hp harmonic 34.261 97.500 # SOURCE3 2 + angle_coeff @angle:c-p3-c3 harmonic 47.331 97.060 # SOURCE3 3 1.1490 + angle_coeff @angle:c-p3-c harmonic 46.120 100.900 # SOURCE3 1 + angle_coeff @angle:c-p3-hp harmonic 33.554 96.550 # SOURCE3 6 0.5223 + angle_coeff @angle:cl-p3-cl harmonic 62.437 102.820 # SOURCE3 1 + angle_coeff @angle:cl-p3-f harmonic 72.784 99.200 # SOURCE2 1 + angle_coeff @angle:cl-p3-hp harmonic 38.308 96.300 # SOURCE3 3 0.6203 + angle_coeff @angle:c-p3-os harmonic 67.637 81.320 # SOURCE3 1 + angle_coeff @angle:cx-p3-hp harmonic 34.036 95.200 # SOURCE2 1 + angle_coeff @angle:f-p3-f harmonic 90.383 97.400 # SOURCE2 8 1.6636 + angle_coeff @angle:f-p3-hp harmonic 48.664 96.410 # SOURCE3 2 + angle_coeff @angle:f-p3-n3 harmonic 83.292 100.600 # SOURCE2 1 + angle_coeff @angle:f-p3-os harmonic 85.509 99.230 # SOURCE2_SOURCE5 5 0.5316 + angle_coeff @angle:f-p3-p3 harmonic 77.745 97.200 # SOURCE2 1 + angle_coeff @angle:hp-p3-hp harmonic 26.638 95.220 # SOURCE3_SOURCE5 51 2.1059 + angle_coeff @angle:hp-p3-i harmonic 29.813 96.190 # SOURCE3 4 0.6454 + angle_coeff @angle:hp-p3-n1 harmonic 47.221 92.980 # HF/6-31G* 1 + angle_coeff @angle:hp-p3-n2 harmonic 43.917 98.280 # SOURCE3 10 1.8860 + angle_coeff @angle:hp-p3-n3 harmonic 45.466 94.460 # SOURCE3 2 + angle_coeff @angle:hp-p3-n4 harmonic 42.822 93.210 # SOURCE3 2 + angle_coeff @angle:hp-p3-n harmonic 44.516 95.150 # SOURCE3 2 + angle_coeff @angle:hp-p3-na harmonic 44.183 97.270 # SOURCE3 12 0.9318 + angle_coeff @angle:hp-p3-nh harmonic 45.553 94.100 # SOURCE3 2 + angle_coeff @angle:hp-p3-no harmonic 43.557 93.060 # SOURCE3 2 + angle_coeff @angle:hp-p3-o harmonic 48.052 101.020 # SOURCE3 2 + angle_coeff @angle:hp-p3-oh harmonic 46.151 95.950 # SOURCE3 2 + angle_coeff @angle:hp-p3-os harmonic 45.868 97.350 # SOURCE3 6 2.8326 + angle_coeff @angle:hp-p3-p2 harmonic 40.595 99.110 # SOURCE3 16 4.3022 + angle_coeff @angle:hp-p3-p3 harmonic 40.175 95.520 # SOURCE3 4 0.0844 + angle_coeff @angle:hp-p3-p4 harmonic 40.047 95.950 # SOURCE3 6 0.0489 + angle_coeff @angle:hp-p3-p5 harmonic 40.189 95.540 # SOURCE3 2 + angle_coeff @angle:hp-p3-s4 harmonic 33.215 95.490 # SOURCE3 2 + angle_coeff @angle:hp-p3-s6 harmonic 33.822 92.950 # SOURCE3 2 + angle_coeff @angle:hp-p3-sh harmonic 32.748 94.210 # SOURCE3 2 + angle_coeff @angle:hp-p3-ss harmonic 32.846 94.610 # SOURCE3 2 + angle_coeff @angle:i-p3-i harmonic 49.016 105.250 # SOURCE3 1 + angle_coeff @angle:n1-p3-n1 harmonic 86.652 90.440 # HF/6-31G* 1 + angle_coeff @angle:n2-p3-n2 harmonic 76.240 103.460 # SOURCE3 1 + angle_coeff @angle:n3-p3-n3 harmonic 74.122 113.800 # SOURCE3 1 + angle_coeff @angle:n3-p3-o harmonic 80.756 107.100 # SOURCE3 4 + angle_coeff @angle:n3-p3-oh harmonic 80.929 98.360 # SOURCE3 1 + angle_coeff @angle:n4-p3-n4 harmonic 72.570 100.530 # SOURCE3 1 + angle_coeff @angle:na-p3-na harmonic 75.328 106.220 # SOURCE3 1 + angle_coeff @angle:nh-p3-nh harmonic 75.698 109.110 # SOURCE3 1 + angle_coeff @angle:n-p3-n harmonic 75.573 104.580 # SOURCE3 1 + angle_coeff @angle:n-p3-o harmonic 80.307 104.990 # SOURCE3 4 + angle_coeff @angle:no-p3-no harmonic 74.810 98.330 # SOURCE3 1 + angle_coeff @angle:oh-p3-oh harmonic 79.802 104.480 # SOURCE3 1 + angle_coeff @angle:o-p3-o harmonic 81.687 122.180 # SOURCE3 2 7.8556 + angle_coeff @angle:o-p3-p3 harmonic 70.126 116.740 # SOURCE3 14 0.7525 + angle_coeff @angle:o-p3-p5 harmonic 73.068 107.620 # SOURCE3 4 + angle_coeff @angle:o-p3-s4 harmonic 59.257 110.700 # SOURCE3 4 0.7259 + angle_coeff @angle:o-p3-s6 harmonic 60.626 106.660 # SOURCE3 6 3.4017 + angle_coeff @angle:os-p3-os harmonic 81.795 99.760 # SOURCE3_SOURCE5 8 1.2613 + angle_coeff @angle:p2-p3-p2 harmonic 76.665 103.580 # SOURCE3 1 + angle_coeff @angle:p3-p3-p3 harmonic 73.903 105.310 # SOURCE3 4 3.5864 + angle_coeff @angle:p4-p3-p4 harmonic 76.119 99.090 # SOURCE3 1 + angle_coeff @angle:p5-p3-p5 harmonic 76.218 99.100 # SOURCE3 1 + angle_coeff @angle:s4-p3-s4 harmonic 49.282 98.260 # SOURCE3 1 + angle_coeff @angle:s6-p3-s6 harmonic 49.641 97.780 # SOURCE3 1 + angle_coeff @angle:sh-p3-sh harmonic 46.105 107.580 # SOURCE3 1 + angle_coeff @angle:s-p3-s harmonic 42.980 131.320 # SOURCE3 1 + angle_coeff @angle:ss-p3-ss harmonic 45.990 109.240 # SOURCE3 1 + angle_coeff @angle:br-p4-br harmonic 50.850 110.410 # SOURCE3 1 + angle_coeff @angle:br-p4-o harmonic 57.453 124.800 # SOURCE3 1 + angle_coeff @angle:c2-p4-c2 harmonic 46.901 104.210 # SOURCE3 1 + angle_coeff @angle:c2-p4-hp harmonic 34.221 99.500 # SOURCE3 2 + angle_coeff @angle:c2-p4-o harmonic 60.517 113.590 # SOURCE3 1 + angle_coeff @angle:c3-p4-c3 harmonic 46.849 102.550 # SOURCE3 4 0.0192 + angle_coeff @angle:c3-p4-n2 harmonic 60.249 103.170 # SOURCE3 1 + angle_coeff @angle:c3-p4-n3 harmonic 60.876 102.370 # SOURCE3 1 + angle_coeff @angle:c3-p4-n4 harmonic 57.893 99.570 # SOURCE3 1 + angle_coeff @angle:c3-p4-n harmonic 60.075 103.260 # SOURCE3 1 + angle_coeff @angle:c3-p4-na harmonic 58.423 117.670 # SOURCE3 5 19.0404 + angle_coeff @angle:c3-p4-nh harmonic 60.622 102.790 # SOURCE3 1 + angle_coeff @angle:c3-p4-no harmonic 58.960 99.800 # SOURCE3 3 0.2151 + angle_coeff @angle:c3-p4-o harmonic 59.565 115.670 # SOURCE3_SOURCE5 41 1.9882 + angle_coeff @angle:c3-p4-oh harmonic 62.836 98.560 # SOURCE3 2 0.4558 + angle_coeff @angle:c3-p4-os harmonic 63.080 98.010 # SOURCE3 2 0.0931 + angle_coeff @angle:c3-p4-p2 harmonic 56.813 109.270 # SOURCE3 1 + angle_coeff @angle:c3-p4-p3 harmonic 57.663 103.530 # SOURCE3 1 + angle_coeff @angle:c3-p4-p4 harmonic 61.536 102.120 # SOURCE3 1 + angle_coeff @angle:c3-p4-p5 harmonic 57.093 104.150 # SOURCE3 1 + angle_coeff @angle:c3-p4-sh harmonic 47.201 100.170 # SOURCE3 2 0.0815 + angle_coeff @angle:c3-p4-ss harmonic 47.127 101.190 # SOURCE3 1 + angle_coeff @angle:ca-p4-ca harmonic 46.528 107.770 # SOURCE3 1 + angle_coeff @angle:ca-p4-o harmonic 61.439 111.640 # SOURCE3 1 + angle_coeff @angle:cl-p4-cl harmonic 62.229 103.510 # SOURCE3 1 + angle_coeff @angle:cl-p4-o harmonic 66.762 116.530 # SOURCE3 2 + angle_coeff @angle:hp-p4-hp harmonic 27.316 99.210 # SOURCE3 4 6.4572 + angle_coeff @angle:hp-p4-n1 harmonic 45.702 99.910 # HF/6-31G* 1 + angle_coeff @angle:hp-p4-o harmonic 47.223 109.350 # SOURCE3 6 10.8284 + angle_coeff @angle:hp-p4-p3 harmonic 39.333 98.960 # SOURCE3 4 + angle_coeff @angle:hp-p4-s harmonic 30.046 110.240 # SOURCE3 4 4.1081 + angle_coeff @angle:i-p4-i harmonic 51.559 113.220 # SOURCE3 2 6.7916 + angle_coeff @angle:i-p4-o harmonic 59.585 110.220 # SOURCE3 4 9.7726 + angle_coeff @angle:n1-p4-n1 harmonic 81.177 100.610 # HF/6-31G* 1 + angle_coeff @angle:n1-p4-o harmonic 79.782 114.590 # HF/6-31G* 1 + angle_coeff @angle:n2-p4-n2 harmonic 78.358 102.540 # SOURCE3 1 + angle_coeff @angle:n2-p4-o harmonic 76.567 120.280 # SOURCE3 1 + angle_coeff @angle:n3-p4-o harmonic 79.727 113.270 # SOURCE3 1 + angle_coeff @angle:n4-p4-o harmonic 74.226 107.610 # SOURCE3 1 + angle_coeff @angle:na-p4-o harmonic 84.731 110.600 # SOURCE3 5 1.3133 + angle_coeff @angle:nh-p4-nh harmonic 82.137 95.300 # SOURCE3 1 + angle_coeff @angle:nh-p4-o harmonic 78.559 115.860 # SOURCE3 3 3.2712 + angle_coeff @angle:n-p4-o harmonic 77.006 117.990 # SOURCE3 1 + angle_coeff @angle:no-p4-o harmonic 73.956 114.690 # SOURCE3 3 0.1070 + angle_coeff @angle:oh-p4-oh harmonic 85.208 95.710 # SOURCE3 1 + angle_coeff @angle:o-p4-o harmonic 84.013 117.220 # SOURCE3 6 2.7792 + angle_coeff @angle:o-p4-oh harmonic 79.987 117.390 # SOURCE3 4 1.0083 + angle_coeff @angle:o-p4-os harmonic 80.383 116.670 # SOURCE3 4 0.6923 + angle_coeff @angle:o-p4-p2 harmonic 69.856 121.350 # SOURCE3 1 + angle_coeff @angle:o-p4-p3 harmonic 70.923 114.000 # SOURCE3 3 0.6663 + angle_coeff @angle:o-p4-p4 harmonic 75.914 116.430 # SOURCE3 1 + angle_coeff @angle:o-p4-p5 harmonic 71.622 109.760 # SOURCE3 1 + angle_coeff @angle:o-p4-s4 harmonic 54.866 112.190 # SOURCE3 1 + angle_coeff @angle:o-p4-s6 harmonic 54.029 113.890 # SOURCE3 1 + angle_coeff @angle:o-p4-s harmonic 57.277 112.780 # SOURCE3 2 + angle_coeff @angle:o-p4-sh harmonic 56.730 118.090 # SOURCE3 1 + angle_coeff @angle:os-p4-os harmonic 83.473 100.340 # SOURCE3 1 + angle_coeff @angle:o-p4-ss harmonic 57.476 116.140 # SOURCE3 4 1.0636 + angle_coeff @angle:p2-p4-p2 harmonic 73.236 110.710 # SOURCE3 1 + angle_coeff @angle:p3-p4-p3 harmonic 70.664 114.980 # SOURCE3 1 + angle_coeff @angle:p4-p4-p4 harmonic 79.664 107.380 # SOURCE3 1 + angle_coeff @angle:p5-p4-p5 harmonic 72.301 107.780 # SOURCE3 1 + angle_coeff @angle:s4-p4-s4 harmonic 46.168 96.240 # SOURCE3 1 + angle_coeff @angle:s6-p4-s6 harmonic 44.412 102.360 # SOURCE3 1 + angle_coeff @angle:sh-p4-sh harmonic 48.494 98.810 # SOURCE3 1 + angle_coeff @angle:s-p4-s harmonic 46.079 106.300 # SOURCE3 2 25.0119 + angle_coeff @angle:ss-p4-ss harmonic 47.422 104.410 # SOURCE3 1 + angle_coeff @angle:br-p5-br harmonic 51.952 103.380 # SOURCE3 1 + angle_coeff @angle:br-p5-o harmonic 59.322 114.650 # SOURCE3 3 1.0910 + angle_coeff @angle:br-p5-oh harmonic 62.204 102.920 # SOURCE3 4 0.5468 + angle_coeff @angle:c1-p5-c1 harmonic 49.058 102.890 # SOURCE3 1 + angle_coeff @angle:c1-p5-o harmonic 61.836 115.770 # SOURCE3 2 + angle_coeff @angle:c1-p5-oh harmonic 63.769 102.790 # SOURCE3 2 + angle_coeff @angle:c2-p5-c2 harmonic 45.370 106.560 # SOURCE3 1 + angle_coeff @angle:c2-p5-o harmonic 60.781 109.520 # SOURCE4_SOURCE5 15 2.0293 + angle_coeff @angle:c2-p5-oh harmonic 61.672 101.690 # SOURCE3 1 + angle_coeff @angle:c2-p5-os harmonic 63.109 97.120 # SOURCE3_SOURCE5 6 0.9178 + angle_coeff @angle:c3-p5-c3 harmonic 46.061 106.000 # SOURCE3_SOURCE5 107 1.6965 + angle_coeff @angle:c3-p5-hp harmonic 33.063 103.260 # SOURCE4_SOURCE5 20 1.3795 + angle_coeff @angle:c3-p5-n3 harmonic 60.649 104.400 # SOURCE3_SOURCE5 10 1.8148 + angle_coeff @angle:c3-p5-o harmonic 60.550 112.500 # SOURCE3 23 4.4203 + angle_coeff @angle:c3-p5-oh harmonic 61.886 102.690 # SOURCE3_SOURCE5 389 1.5370 + angle_coeff @angle:c3-p5-os harmonic 62.476 100.770 # SOURCE4 51 2.0928 + angle_coeff @angle:c3-p5-p4 harmonic 56.514 106.270 # SOURCE3 1 + angle_coeff @angle:c3-p5-s harmonic 46.672 114.400 # SOURCE3_SOURCE5 36 1.0844 + angle_coeff @angle:c3-p5-ss harmonic 45.854 105.940 # SOURCE3_SOURCE5 24 1.6358 + angle_coeff @angle:ca-p5-ca harmonic 46.780 107.900 # SOURCE3_SOURCE5 5 0.5519 + angle_coeff @angle:ca-p5-o harmonic 61.263 113.980 # SOURCE3 1 + angle_coeff @angle:ca-p5-oh harmonic 63.154 101.770 # SOURCE3 1 + angle_coeff @angle:ca-p5-os harmonic 62.551 103.750 # SOURCE3 1 + angle_coeff @angle:c-p5-c harmonic 45.421 104.160 # SOURCE3 1 + angle_coeff @angle:cl-p5-cl harmonic 62.172 103.700 # SOURCE2 1 + angle_coeff @angle:cl-p5-o harmonic 68.012 112.650 # SOURCE3_SOURCE5 7 1.0635 + angle_coeff @angle:cl-p5-oh harmonic 70.253 102.440 # SOURCE3 2 + angle_coeff @angle:c-p5-o harmonic 60.972 107.100 # SOURCE4_SOURCE5 37 0.4646 + angle_coeff @angle:c-p5-oh harmonic 61.112 102.120 # SOURCE3 1 + angle_coeff @angle:f-p5-f harmonic 92.407 92.220 # SOURCE2_SOURCE5 19 1.3661 + angle_coeff @angle:f-p5-o harmonic 85.135 112.070 # SOURCE4_SOURCE5 15 0.5195 + angle_coeff @angle:f-p5-oh harmonic 85.837 101.980 # SOURCE3 2 + angle_coeff @angle:f-p5-os harmonic 85.720 102.270 # SOURCE4_SOURCE5 16 1.0230 + angle_coeff @angle:f-p5-s harmonic 61.598 117.400 # SOURCE2 1 + angle_coeff @angle:hp-p5-hp harmonic 25.816 100.550 # SOURCE3_SOURCE5 11 0.5508 + angle_coeff @angle:hp-p5-n1 harmonic 46.858 101.320 # HF/6-31G* 1 + angle_coeff @angle:hp-p5-o harmonic 45.433 115.080 # SOURCE3_SOURCE5 27 1.7749 + angle_coeff @angle:hp-p5-oh harmonic 45.976 101.570 # SOURCE3_SOURCE5 16 1.3736 + angle_coeff @angle:hp-p5-s harmonic 31.882 119.200 # SOURCE2 1 + angle_coeff @angle:i-p5-i harmonic 48.013 107.170 # SOURCE3 1 + angle_coeff @angle:i-p5-o harmonic 52.148 115.930 # SOURCE3 3 0.0415 + angle_coeff @angle:i-p5-oh harmonic 55.980 102.260 # SOURCE3 4 1.9577 + angle_coeff @angle:n1-p5-n1 harmonic 86.407 101.550 # HF/6-31G* 1 + angle_coeff @angle:n1-p5-o harmonic 83.757 113.780 # HF/6-31G* 1 + angle_coeff @angle:n2-p5-n2 harmonic 82.960 106.340 # SOURCE3 1 + angle_coeff @angle:n2-p5-o harmonic 82.994 113.530 # SOURCE3 1 + angle_coeff @angle:n2-p5-oh harmonic 84.118 102.400 # SOURCE3 1 + angle_coeff @angle:n3-p5-n3 harmonic 80.585 103.370 # SOURCE4 47 2.1009 + angle_coeff @angle:n3-p5-nh harmonic 80.369 103.840 # SOURCE4_SOURCE5 11 1.8670 + angle_coeff @angle:n3-p5-o harmonic 80.416 114.640 # SOURCE4 76 2.2728 + angle_coeff @angle:n3-p5-oh harmonic 81.248 104.990 # SOURCE3_SOURCE5 18 0.6974 + angle_coeff @angle:n3-p5-os harmonic 82.342 102.230 # SOURCE4_SOURCE5 90 2.1717 + angle_coeff @angle:n3-p5-s harmonic 60.056 116.560 # SOURCE4_SOURCE5 28 0.9342 + angle_coeff @angle:n4-p5-n4 harmonic 73.942 102.200 # SOURCE3 1 + angle_coeff @angle:n4-p5-o harmonic 77.060 109.780 # SOURCE3 5 2.7519 + angle_coeff @angle:n4-p5-oh harmonic 79.407 98.480 # SOURCE3 6 0.4104 + angle_coeff @angle:n4-p5-os harmonic 81.044 94.550 # SOURCE3 2 + angle_coeff @angle:na-p5-na harmonic 76.550 108.570 # SOURCE3 1 + angle_coeff @angle:na-p5-o harmonic 79.422 113.430 # SOURCE3 11 0.8968 + angle_coeff @angle:na-p5-oh harmonic 81.176 102.070 # SOURCE3 16 1.4144 + angle_coeff @angle:na-p5-os harmonic 80.790 103.060 # SOURCE3 4 0.7463 + angle_coeff @angle:nh-p5-nh harmonic 82.064 99.510 # SOURCE3 1 + angle_coeff @angle:nh-p5-o harmonic 80.296 114.860 # SOURCE3_SOURCE5 11 1.6006 + angle_coeff @angle:nh-p5-oh harmonic 82.027 102.910 # SOURCE3_SOURCE5 6 0.9034 + angle_coeff @angle:nh-p5-os harmonic 81.134 105.200 # SOURCE3_SOURCE5 6 2.0688 + angle_coeff @angle:n-p5-n3 harmonic 79.065 104.310 # SOURCE4_SOURCE5 28 1.2397 + angle_coeff @angle:n-p5-n harmonic 78.462 103.090 # SOURCE3 1 + angle_coeff @angle:n-p5-o harmonic 79.797 112.180 # SOURCE4_SOURCE5 14 1.5068 + angle_coeff @angle:n-p5-oh harmonic 80.973 102.440 # SOURCE3 4 0.0999 + angle_coeff @angle:no-p5-no harmonic 76.253 95.680 # SOURCE3 1 + angle_coeff @angle:no-p5-o harmonic 75.912 112.750 # SOURCE3 4 3.3684 + angle_coeff @angle:no-p5-oh harmonic 78.162 101.350 # SOURCE3 2 + angle_coeff @angle:no-p5-os harmonic 78.031 101.700 # SOURCE3 4 0.0565 + angle_coeff @angle:n-p5-os harmonic 81.763 100.480 # SOURCE3 2 + angle_coeff @angle:oh-p5-oh harmonic 83.590 102.690 # SOURCE3_SOURCE5 359 1.1644 + angle_coeff @angle:oh-p5-os harmonic 83.902 101.940 # SOURCE3_SOURCE5 591 1.1251 + angle_coeff @angle:oh-p5-p2 harmonic 75.094 103.530 # SOURCE3 1 + angle_coeff @angle:oh-p5-p3 harmonic 74.007 103.830 # SOURCE3 13 0.4303 + angle_coeff @angle:oh-p5-p4 harmonic 74.032 101.790 # SOURCE3 1 + angle_coeff @angle:oh-p5-p5 harmonic 80.103 100.450 # SOURCE3 1 + angle_coeff @angle:oh-p5-s4 harmonic 61.903 103.240 # SOURCE3 1 + angle_coeff @angle:oh-p5-s6 harmonic 62.438 101.480 # SOURCE3 1 + angle_coeff @angle:oh-p5-s harmonic 62.070 111.300 # SOURCE3_SOURCE5 8 1.1112 + angle_coeff @angle:oh-p5-sh harmonic 61.449 101.410 # SOURCE3 2 + angle_coeff @angle:oh-p5-ss harmonic 59.814 104.090 # SOURCE3_SOURCE5 23 1.4682 + angle_coeff @angle:o-p5-o harmonic 85.510 115.800 # SOURCE3 17 5.7902 + angle_coeff @angle:o-p5-oh harmonic 81.901 115.210 # SOURCE4_SOURCE5 1716 1.3221 + angle_coeff @angle:o-p5-os harmonic 81.819 115.460 # SOURCE3_SOURCE5 843 2.3835 + angle_coeff @angle:o-p5-p2 harmonic 71.892 114.600 # SOURCE3 1 + angle_coeff @angle:o-p5-p3 harmonic 70.584 115.480 # SOURCE3 9 2.1084 + angle_coeff @angle:o-p5-p4 harmonic 70.090 114.660 # SOURCE3 1 + angle_coeff @angle:o-p5-p5 harmonic 76.354 113.440 # SOURCE3 1 + angle_coeff @angle:o-p5-s4 harmonic 60.725 110.230 # SOURCE3 1 + angle_coeff @angle:o-p5-s6 harmonic 60.311 111.750 # SOURCE3 1 + angle_coeff @angle:o-p5-s harmonic 61.702 116.940 # SOURCE3 3 2.9506 + angle_coeff @angle:o-p5-sh harmonic 58.488 114.560 # SOURCE3 3 1.7645 + angle_coeff @angle:os-p5-os harmonic 83.949 101.840 # SOURCE4_SOURCE5 608 1.9896 + angle_coeff @angle:os-p5-p3 harmonic 74.065 103.670 # SOURCE3 2 + angle_coeff @angle:os-p5-p5 harmonic 78.545 104.480 # SOURCE3 1 + angle_coeff @angle:os-p5-s4 harmonic 62.122 102.520 # SOURCE3 1 + angle_coeff @angle:os-p5-s6 harmonic 62.313 101.890 # SOURCE3 1 + angle_coeff @angle:o-p5-ss harmonic 57.641 114.340 # SOURCE3_SOURCE5 37 1.7416 + angle_coeff @angle:os-p5-s harmonic 60.508 117.130 # SOURCE4_SOURCE5 200 0.8203 + angle_coeff @angle:os-p5-sh harmonic 61.258 102.050 # SOURCE3_SOURCE5 7 0.5915 + angle_coeff @angle:os-p5-ss harmonic 60.283 102.480 # SOURCE4_SOURCE5 70 1.4633 + angle_coeff @angle:p2-p5-p2 harmonic 74.412 107.140 # SOURCE3 1 + angle_coeff @angle:p3-p5-p3 harmonic 73.965 105.230 # SOURCE3 3 5.1024 + angle_coeff @angle:p4-p5-p4 harmonic 74.460 101.620 # SOURCE3 1 + angle_coeff @angle:p5-p5-p5 harmonic 76.997 112.720 # SOURCE3 1 + angle_coeff @angle:s6-p5-s6 harmonic 48.731 105.180 # SOURCE3 1 + angle_coeff @angle:sh-p5-sh harmonic 47.889 104.560 # SOURCE3 1 + angle_coeff @angle:sh-p5-ss harmonic 46.903 107.130 # SOURCE3 1 + angle_coeff @angle:s-p5-s harmonic 49.342 114.130 # SOURCE3 1 + angle_coeff @angle:ss-p5-ss harmonic 45.986 109.610 # SOURCE3 1 + angle_coeff @angle:cd-pc-n harmonic 66.016 90.800 # SOURCE3 3 2.3423 + angle_coeff @angle:cd-pc-na harmonic 66.396 90.180 # SOURCE3 81 2.7619 + angle_coeff @angle:cc-pd-n harmonic 66.016 90.800 # SOURCE3 3 + angle_coeff @angle:cc-pd-na harmonic 66.396 90.180 # SOURCE3 81 + angle_coeff @angle:c2-pe-ca harmonic 49.088 101.440 # SOURCE3 3 0.7177 + angle_coeff @angle:c2-pe-ce harmonic 48.888 103.010 # SOURCE3 4 1.4470 + angle_coeff @angle:c2-pe-cg harmonic 51.641 104.030 # SOURCE3 3 3.8740 + angle_coeff @angle:c2-pe-n2 harmonic 69.448 94.140 # SOURCE3 1 + angle_coeff @angle:c2-pe-ne harmonic 64.662 98.700 # SOURCE3 12 5.3383 + angle_coeff @angle:c2-pe-o harmonic 63.086 115.160 # SOURCE3 2 0.0149 + angle_coeff @angle:c2-pe-p2 harmonic 65.232 107.820 # SOURCE3 1 + angle_coeff @angle:c2-pe-pe harmonic 61.668 102.990 # SOURCE3 9 8.2860 + angle_coeff @angle:c2-pe-px harmonic 65.444 97.370 # SOURCE3 4 0.6655 + angle_coeff @angle:c2-pe-py harmonic 65.200 96.710 # SOURCE3 4 1.2755 + angle_coeff @angle:c2-pe-s harmonic 51.862 111.160 # SOURCE3 2 + angle_coeff @angle:c2-pe-sx harmonic 48.622 95.110 # SOURCE3 4 0.2676 + angle_coeff @angle:c2-pe-sy harmonic 47.698 95.560 # SOURCE3 2 0.0462 + angle_coeff @angle:ca-pe-n2 harmonic 63.263 102.030 # SOURCE3 1 + angle_coeff @angle:ca-pe-o harmonic 62.025 106.880 # SOURCE3 2 0.0018 + angle_coeff @angle:ca-pe-p2 harmonic 65.219 100.790 # SOURCE3 1 + angle_coeff @angle:ca-pe-pf harmonic 61.993 99.700 # SOURCE3 2 + angle_coeff @angle:ca-pe-s harmonic 50.574 107.930 # SOURCE3 1 + angle_coeff @angle:c-pe-c2 harmonic 48.762 97.300 # SOURCE3 3 0.0335 + angle_coeff @angle:ce-pe-n2 harmonic 64.000 100.550 # SOURCE3 1 + angle_coeff @angle:ce-pe-o harmonic 62.134 107.440 # SOURCE3 1 + angle_coeff @angle:ce-pe-p2 harmonic 65.808 99.560 # SOURCE3 1 + angle_coeff @angle:ce-pe-s harmonic 51.312 105.540 # SOURCE3 1 + angle_coeff @angle:cg-pe-n2 harmonic 68.416 101.790 # SOURCE3 1 + angle_coeff @angle:cg-pe-o harmonic 66.891 107.620 # SOURCE3 1 + angle_coeff @angle:cg-pe-p2 harmonic 67.155 104.680 # SOURCE3 2 5.1435 + angle_coeff @angle:cg-pe-s harmonic 53.387 108.600 # SOURCE3 4 2.6981 + angle_coeff @angle:n2-pe-n2 harmonic 85.418 108.140 # SOURCE3 1 + angle_coeff @angle:n2-pe-ne harmonic 80.952 106.800 # SOURCE3 6 4.5981 + angle_coeff @angle:n2-pe-o harmonic 83.198 115.390 # SOURCE3 1 + angle_coeff @angle:n2-pe-p2 harmonic 82.679 111.600 # SOURCE3 1 + angle_coeff @angle:n2-pe-pe harmonic 76.187 109.400 # SOURCE3 1 + angle_coeff @angle:n2-pe-px harmonic 78.660 110.300 # SOURCE3 3 6.0548 + angle_coeff @angle:n2-pe-py harmonic 84.653 93.680 # SOURCE3 1 + angle_coeff @angle:n2-pe-s harmonic 66.247 114.840 # SOURCE3 3 3.6512 + angle_coeff @angle:n2-pe-sx harmonic 60.809 97.830 # SOURCE3 1 + angle_coeff @angle:n2-pe-sy harmonic 59.570 98.140 # SOURCE3 1 + angle_coeff @angle:ne-pe-o harmonic 80.037 110.240 # SOURCE3 3 3.8478 + angle_coeff @angle:ne-pe-p2 harmonic 82.546 104.480 # SOURCE3 2 7.1207 + angle_coeff @angle:ne-pe-s harmonic 65.116 109.190 # SOURCE3 5 3.6708 + angle_coeff @angle:o-pe-o harmonic 82.114 119.960 # SOURCE3 1 + angle_coeff @angle:o-pe-p2 harmonic 81.980 114.230 # SOURCE3 1 + angle_coeff @angle:o-pe-pe harmonic 66.057 145.960 # SOURCE3 1 + angle_coeff @angle:o-pe-px harmonic 81.034 104.370 # SOURCE3 1 + angle_coeff @angle:o-pe-py harmonic 80.312 104.490 # SOURCE3 1 + angle_coeff @angle:o-pe-s harmonic 65.783 117.420 # SOURCE3 2 0.0426 + angle_coeff @angle:o-pe-sx harmonic 58.314 106.590 # SOURCE3 1 + angle_coeff @angle:o-pe-sy harmonic 57.621 105.040 # SOURCE3 1 + angle_coeff @angle:p2-pe-pe harmonic 85.030 98.240 # SOURCE3 1 + angle_coeff @angle:p2-pe-px harmonic 83.137 108.280 # SOURCE3 2 6.2959 + angle_coeff @angle:p2-pe-py harmonic 81.676 110.870 # SOURCE3 3 8.1645 + angle_coeff @angle:p2-pe-s harmonic 68.307 111.280 # SOURCE3 1 + angle_coeff @angle:p2-pe-sx harmonic 65.549 95.730 # SOURCE3 1 + angle_coeff @angle:p2-pe-sy harmonic 64.541 95.950 # SOURCE3 1 + angle_coeff @angle:pe-pe-s harmonic 64.452 107.910 # SOURCE3 2 1.5577 + angle_coeff @angle:px-pe-s harmonic 66.458 107.620 # SOURCE3 2 3.7266 + angle_coeff @angle:py-pe-s harmonic 65.679 108.730 # SOURCE3 3 5.3201 + angle_coeff @angle:s-pe-s harmonic 43.414 178.440 # SOURCE3 1 + angle_coeff @angle:s-pe-sx harmonic 48.826 108.320 # SOURCE3 2 3.0318 + angle_coeff @angle:s-pe-sy harmonic 48.370 106.930 # SOURCE3 1 + angle_coeff @angle:c2-pf-ca harmonic 49.088 101.440 # SOURCE3 3 + angle_coeff @angle:c2-pf-cf harmonic 48.888 103.010 # SOURCE3 4 + angle_coeff @angle:c2-pf-ch harmonic 51.641 104.030 # SOURCE3 3 + angle_coeff @angle:c2-pf-n2 harmonic 69.448 94.140 # SOURCE3 1 + angle_coeff @angle:c2-pf-nf harmonic 64.662 98.700 # SOURCE3 12 + angle_coeff @angle:c2-pf-o harmonic 63.086 115.160 # SOURCE3 2 + angle_coeff @angle:c2-pf-p2 harmonic 65.232 107.820 # SOURCE3 1 + angle_coeff @angle:c2-pf-pf harmonic 61.668 102.990 # SOURCE3 9 + angle_coeff @angle:c2-pf-px harmonic 65.444 97.370 # SOURCE3 4 + angle_coeff @angle:c2-pf-py harmonic 65.200 96.710 # SOURCE3 4 + angle_coeff @angle:c2-pf-s harmonic 51.862 111.160 # SOURCE3 2 + angle_coeff @angle:c2-pf-sx harmonic 48.622 95.110 # SOURCE3 4 + angle_coeff @angle:c2-pf-sy harmonic 47.698 95.560 # SOURCE3 2 + angle_coeff @angle:ca-pf-n2 harmonic 63.263 102.030 # SOURCE3 1 + angle_coeff @angle:ca-pf-o harmonic 62.025 106.880 # SOURCE3 2 + angle_coeff @angle:ca-pf-p2 harmonic 65.219 100.790 # SOURCE3 1 + angle_coeff @angle:ca-pf-pe harmonic 61.993 99.700 # SOURCE3 2 + angle_coeff @angle:ca-pf-s harmonic 50.574 107.930 # SOURCE3 1 + angle_coeff @angle:c-pf-c2 harmonic 48.762 97.300 # SOURCE3 3 + angle_coeff @angle:cf-pf-n2 harmonic 64.000 100.550 # SOURCE3 1 + angle_coeff @angle:cf-pf-o harmonic 62.134 107.440 # SOURCE3 1 + angle_coeff @angle:cf-pf-p2 harmonic 65.808 99.560 # SOURCE3 1 + angle_coeff @angle:cf-pf-s harmonic 51.312 105.540 # SOURCE3 1 + angle_coeff @angle:ch-pf-n2 harmonic 68.416 101.790 # SOURCE3 1 + angle_coeff @angle:ch-pf-o harmonic 66.891 107.620 # SOURCE3 1 + angle_coeff @angle:ch-pf-p2 harmonic 67.155 104.680 # SOURCE3 2 + angle_coeff @angle:ch-pf-s harmonic 53.387 108.600 # SOURCE3 4 + angle_coeff @angle:n2-pf-n2 harmonic 85.418 108.140 # SOURCE3 1 + angle_coeff @angle:n2-pf-nf harmonic 80.952 106.800 # SOURCE3 6 + angle_coeff @angle:n2-pf-o harmonic 83.198 115.390 # SOURCE3 1 + angle_coeff @angle:n2-pf-p2 harmonic 82.679 111.600 # SOURCE3 1 + angle_coeff @angle:n2-pf-pf harmonic 76.187 109.400 # SOURCE3 1 + angle_coeff @angle:n2-pf-px harmonic 78.660 110.300 # SOURCE3 3 + angle_coeff @angle:n2-pf-py harmonic 84.653 93.680 # SOURCE3 1 + angle_coeff @angle:n2-pf-s harmonic 66.247 114.840 # SOURCE3 3 + angle_coeff @angle:n2-pf-sx harmonic 60.809 97.830 # SOURCE3 1 + angle_coeff @angle:n2-pf-sy harmonic 59.570 98.140 # SOURCE3 1 + angle_coeff @angle:nf-pf-o harmonic 80.037 110.240 # SOURCE3 3 + angle_coeff @angle:nf-pf-p2 harmonic 82.546 104.480 # SOURCE3 2 + angle_coeff @angle:nf-pf-s harmonic 65.116 109.190 # SOURCE3 5 + angle_coeff @angle:o-pf-o harmonic 82.114 119.960 # SOURCE3 1 + angle_coeff @angle:o-pf-p2 harmonic 81.980 114.230 # SOURCE3 1 + angle_coeff @angle:o-pf-pf harmonic 66.057 145.960 # SOURCE3 1 + angle_coeff @angle:o-pf-px harmonic 81.034 104.370 # SOURCE3 1 + angle_coeff @angle:o-pf-py harmonic 80.312 104.490 # SOURCE3 1 + angle_coeff @angle:o-pf-s harmonic 65.783 117.420 # SOURCE3 2 + angle_coeff @angle:o-pf-sx harmonic 58.314 106.590 # SOURCE3 1 + angle_coeff @angle:o-pf-sy harmonic 57.621 105.040 # SOURCE3 1 + angle_coeff @angle:p2-pf-pf harmonic 85.030 98.240 # SOURCE3 1 + angle_coeff @angle:p2-pf-px harmonic 83.137 108.280 # SOURCE3 2 + angle_coeff @angle:p2-pf-py harmonic 81.676 110.870 # SOURCE3 3 + angle_coeff @angle:p2-pf-s harmonic 68.307 111.280 # SOURCE3 1 + angle_coeff @angle:p2-pf-sx harmonic 65.549 95.730 # SOURCE3 1 + angle_coeff @angle:p2-pf-sy harmonic 64.541 95.950 # SOURCE3 1 + angle_coeff @angle:pf-pf-s harmonic 64.452 107.910 # SOURCE3 2 + angle_coeff @angle:px-pf-s harmonic 66.458 107.620 # SOURCE3 2 + angle_coeff @angle:py-pf-s harmonic 65.679 108.730 # SOURCE3 3 + angle_coeff @angle:s-pf-s harmonic 43.414 178.440 # SOURCE3 1 + angle_coeff @angle:s-pf-sx harmonic 48.826 108.320 # SOURCE3 2 + angle_coeff @angle:s-pf-sy harmonic 48.370 106.930 # SOURCE3 1 + angle_coeff @angle:c3-px-ca harmonic 46.648 104.790 # SOURCE3 1 + angle_coeff @angle:c3-px-ce harmonic 46.683 104.860 # SOURCE3 4 0.6354 + angle_coeff @angle:c3-px-cf harmonic 46.683 104.860 # SOURCE3 4 + angle_coeff @angle:c3-px-ne harmonic 60.976 102.460 # SOURCE3 7 1.8685 + angle_coeff @angle:c3-px-nf harmonic 60.976 102.460 # SOURCE3 7 + angle_coeff @angle:c3-px-o harmonic 60.307 113.790 # SOURCE3_SOURCE5 33 4.2352 + angle_coeff @angle:c3-px-pe harmonic 61.145 105.730 # SOURCE3 10 4.4059 + angle_coeff @angle:c3-px-pf harmonic 61.145 105.730 # SOURCE3 10 + angle_coeff @angle:c3-px-py harmonic 58.192 103.110 # SOURCE3 3 0.8680 + angle_coeff @angle:c3-px-sx harmonic 45.492 99.550 # SOURCE3 1 + angle_coeff @angle:c3-px-sy harmonic 44.530 103.410 # SOURCE3 1 + angle_coeff @angle:ca-px-ca harmonic 46.837 104.150 # SOURCE3 2 3.6168 + angle_coeff @angle:ca-px-o harmonic 62.137 107.500 # SOURCE3 5 5.7355 + angle_coeff @angle:c-px-c3 harmonic 46.307 101.720 # SOURCE3 1 + angle_coeff @angle:ce-px-ce harmonic 46.926 104.210 # SOURCE3 1 + angle_coeff @angle:ce-px-o harmonic 60.493 113.790 # SOURCE3 6 0.3877 + angle_coeff @angle:cf-px-cf harmonic 46.926 104.210 # SOURCE3 1 + angle_coeff @angle:cf-px-o harmonic 60.493 113.790 # SOURCE3 6 + angle_coeff @angle:c-px-o harmonic 58.294 114.470 # SOURCE3 1 + angle_coeff @angle:ne-px-ne harmonic 79.109 103.220 # SOURCE3 2 0.6807 + angle_coeff @angle:ne-px-o harmonic 79.281 114.130 # SOURCE3 11 8.9737 + angle_coeff @angle:nf-px-nf harmonic 79.109 103.220 # SOURCE3 2 + angle_coeff @angle:nf-px-o harmonic 79.281 114.130 # SOURCE3 11 + angle_coeff @angle:o-px-pe harmonic 76.837 116.500 # SOURCE3 12 8.2925 + angle_coeff @angle:o-px-pf harmonic 76.837 116.500 # SOURCE3 12 + angle_coeff @angle:o-px-py harmonic 71.388 114.200 # SOURCE3 5 1.7165 + angle_coeff @angle:o-px-sx harmonic 54.930 112.810 # SOURCE3 3 0.8799 + angle_coeff @angle:o-px-sy harmonic 54.586 113.540 # SOURCE3 3 0.5010 + angle_coeff @angle:pe-px-pe harmonic 79.592 110.710 # SOURCE3 1 + angle_coeff @angle:pf-px-pf harmonic 79.592 110.710 # SOURCE3 1 + angle_coeff @angle:py-px-py harmonic 73.550 107.780 # SOURCE3 1 + angle_coeff @angle:sx-px-sx harmonic 46.354 96.240 # SOURCE3 1 + angle_coeff @angle:sy-px-sy harmonic 44.807 102.360 # SOURCE3 1 + angle_coeff @angle:c3-py-n4 harmonic 57.271 103.830 # SOURCE3 4 + angle_coeff @angle:c3-py-na harmonic 59.344 106.890 # SOURCE3 2 + angle_coeff @angle:c3-py-o harmonic 59.442 116.680 # SOURCE3_SOURCE5 22 1.9051 + angle_coeff @angle:c3-py-oh harmonic 62.641 100.160 # SOURCE3 2 + angle_coeff @angle:c3-py-os harmonic 61.038 105.390 # SOURCE3 1 + angle_coeff @angle:c3-py-px harmonic 57.225 106.270 # SOURCE3 2 + angle_coeff @angle:c3-py-py harmonic 56.530 109.830 # SOURCE3_SOURCE5 16 1.4525 + angle_coeff @angle:c3-py-sx harmonic 43.696 106.360 # SOURCE3 4 + angle_coeff @angle:ca-py-ca harmonic 46.314 107.550 # SOURCE3 1 + angle_coeff @angle:ca-py-o harmonic 60.635 114.330 # SOURCE3_SOURCE5 20 1.3895 + angle_coeff @angle:ca-py-oh harmonic 62.332 102.870 # SOURCE4_SOURCE5 16 1.4519 + angle_coeff @angle:ca-py-os harmonic 62.763 101.360 # SOURCE3_SOURCE5 12 1.6676 + angle_coeff @angle:c-py-c3 harmonic 44.799 110.360 # SOURCE3 1 + angle_coeff @angle:c-py-c harmonic 45.772 104.200 # SOURCE3 1 + angle_coeff @angle:ce-py-ce harmonic 46.806 106.540 # SOURCE3 1 + angle_coeff @angle:ce-py-o harmonic 60.977 114.040 # SOURCE3_SOURCE5 17 2.0725 + angle_coeff @angle:ce-py-oh harmonic 61.997 104.770 # SOURCE3 6 2.1852 + angle_coeff @angle:ce-py-os harmonic 61.932 104.880 # SOURCE3_SOURCE5 7 1.2571 + angle_coeff @angle:cf-py-cf harmonic 46.806 106.540 # SOURCE3 1 + angle_coeff @angle:cf-py-o harmonic 60.977 114.040 # SOURCE3_SOURCE5 12 1.5779 + angle_coeff @angle:cf-py-oh harmonic 61.997 104.770 # SOURCE3 6 + angle_coeff @angle:cf-py-os harmonic 61.932 104.880 # SOURCE3_SOURCE5 7 1.2571 + angle_coeff @angle:c-py-o harmonic 59.457 114.000 # SOURCE3_SOURCE5 17 1.4765 + angle_coeff @angle:c-py-oh harmonic 61.100 103.220 # SOURCE3_SOURCE5 16 1.4543 + angle_coeff @angle:c-py-os harmonic 62.044 100.010 # SOURCE3_SOURCE5 14 3.2269 + angle_coeff @angle:n3-py-ne harmonic 79.409 108.760 # SOURCE4_SOURCE5 30 1.0660 + angle_coeff @angle:n4-py-o harmonic 72.867 115.580 # SOURCE3 4 + angle_coeff @angle:n4-py-py harmonic 98.929 55.100 # SOURCE3 4 + angle_coeff @angle:na-py-o harmonic 76.532 122.400 # SOURCE3 2 + angle_coeff @angle:na-py-py harmonic 105.838 50.880 # SOURCE3 2 + angle_coeff @angle:ne-py-ne harmonic 78.402 118.190 # SOURCE3_SOURCE5 35 1.2083 + angle_coeff @angle:ne-py-o harmonic 82.910 113.210 # SOURCE3 15 3.8894 + angle_coeff @angle:ne-py-oh harmonic 83.005 104.700 # SOURCE3 26 2.7513 + angle_coeff @angle:ne-py-os harmonic 81.559 108.290 # SOURCE3_SOURCE5 23 1.6881 + angle_coeff @angle:nf-py-nf harmonic 78.402 118.190 # SOURCE3_SOURCE5 35 1.2083 + angle_coeff @angle:nf-py-o harmonic 82.910 113.210 # SOURCE3 15 + angle_coeff @angle:nf-py-oh harmonic 83.005 104.700 # SOURCE3 26 + angle_coeff @angle:nf-py-os harmonic 81.559 108.290 # SOURCE3_SOURCE5 23 1.6881 + angle_coeff @angle:oh-py-oh harmonic 83.937 101.680 # SOURCE3_SOURCE5 49 1.9218 + angle_coeff @angle:oh-py-pe harmonic 79.277 104.840 # SOURCE3 22 2.0337 + angle_coeff @angle:oh-py-pf harmonic 79.277 104.840 # SOURCE3 22 + angle_coeff @angle:oh-py-px harmonic 74.246 104.300 # SOURCE3 8 1.2772 + angle_coeff @angle:oh-py-py harmonic 76.047 100.450 # SOURCE3 6 + angle_coeff @angle:oh-py-sx harmonic 57.417 100.940 # SOURCE3 4 + angle_coeff @angle:oh-py-sy harmonic 59.053 101.470 # SOURCE3 6 0.2490 + angle_coeff @angle:o-py-oh harmonic 81.623 115.830 # SOURCE3_SOURCE5 105 1.8918 + angle_coeff @angle:o-py-os harmonic 81.496 115.990 # SOURCE3_SOURCE5 47 1.2146 + angle_coeff @angle:o-py-pe harmonic 76.936 114.560 # SOURCE3 12 3.6114 + angle_coeff @angle:o-py-pf harmonic 76.936 114.560 # SOURCE3 12 + angle_coeff @angle:o-py-px harmonic 72.318 111.370 # SOURCE3 5 0.3803 + angle_coeff @angle:o-py-py harmonic 69.944 120.430 # SOURCE3 16 6.0629 + angle_coeff @angle:os-py-os harmonic 83.760 101.820 # SOURCE3_SOURCE5 27 1.5502 + angle_coeff @angle:os-py-py harmonic 74.513 104.590 # SOURCE3_SOURCE5 5 0.4023 + angle_coeff @angle:os-py-sx harmonic 56.596 103.860 # SOURCE3 2 + angle_coeff @angle:os-py-sy harmonic 58.853 102.120 # SOURCE3 2 + angle_coeff @angle:o-py-sx harmonic 53.190 118.560 # SOURCE3 7 6.2976 + angle_coeff @angle:o-py-sy harmonic 56.689 111.710 # SOURCE3 5 1.1937 + angle_coeff @angle:pe-py-pe harmonic 80.108 107.140 # SOURCE3 1 + angle_coeff @angle:pf-py-pf harmonic 80.108 107.140 # SOURCE3 1 + angle_coeff @angle:py-py-py harmonic 72.354 112.700 # SOURCE3 1 + angle_coeff @angle:py-py-sx harmonic 75.004 61.540 # SOURCE3 4 + angle_coeff @angle:sy-py-sy harmonic 45.561 105.170 # SOURCE3 1 + angle_coeff @angle:c1-s2-o harmonic 94.269 117.250 # SOURCE3 1 + angle_coeff @angle:c2-s2-n2 harmonic 98.098 110.840 # SOURCE3 1 + angle_coeff @angle:c2-s2-o harmonic 94.864 114.700 # SOURCE2 1 + angle_coeff @angle:cl-s2-n1 harmonic 92.974 117.700 # SOURCE2 1 + angle_coeff @angle:f-s2-n1 harmonic 122.911 116.900 # SOURCE2 1 + angle_coeff @angle:n1-s2-o harmonic 127.997 108.460 # HF/6-31G* 1 + angle_coeff @angle:n2-s2-o harmonic 117.918 121.200 # SOURCE2 2 0.8000 + angle_coeff @angle:o-s2-o harmonic 118.448 116.170 # SOURCE3 1 + angle_coeff @angle:o-s2-s harmonic 91.358 118.300 # SOURCE2 1 + angle_coeff @angle:s-s2-s harmonic 74.776 115.040 # SOURCE3 1 + angle_coeff @angle:br-s4-br harmonic 74.689 98.020 # SOURCE3 1 + angle_coeff @angle:br-s4-c3 harmonic 72.437 92.980 # SOURCE3 1 + angle_coeff @angle:br-s4-o harmonic 84.014 112.070 # SOURCE3 1 + angle_coeff @angle:c1-s4-c1 harmonic 77.086 93.550 # SOURCE3 1 + angle_coeff @angle:c1-s4-o harmonic 94.436 110.360 # SOURCE3 2 + angle_coeff @angle:c2-s4-c2 harmonic 73.133 102.290 # SOURCE3 1 + angle_coeff @angle:c2-s4-c3 harmonic 74.359 94.950 # SOURCE3 1 + angle_coeff @angle:c2-s4-o harmonic 95.340 107.090 # SOURCE3 1 + angle_coeff @angle:c3-s4-c3 harmonic 72.538 96.120 # SOURCE3_SOURCE5 72 1.2506 + angle_coeff @angle:c3-s4-ca harmonic 73.801 95.000 # SOURCE3 1 + angle_coeff @angle:c3-s4-f harmonic 99.956 91.700 # SOURCE3 1 + angle_coeff @angle:c3-s4-hs harmonic 53.159 90.600 # SOURCE3 1 + angle_coeff @angle:c3-s4-i harmonic 64.204 90.530 # SOURCE3 1 + angle_coeff @angle:c3-s4-n2 harmonic 98.749 90.590 # SOURCE3 1 + angle_coeff @angle:c3-s4-n3 harmonic 92.849 95.770 # SOURCE3_SOURCE5 10 1.8721 + angle_coeff @angle:c3-s4-n harmonic 92.379 96.070 # SOURCE3 4 1.0354 + angle_coeff @angle:c3-s4-n4 harmonic 88.918 92.470 # SOURCE3 1 + angle_coeff @angle:c3-s4-na harmonic 93.247 93.070 # SOURCE3 10 1.8813 + angle_coeff @angle:c3-s4-nh harmonic 92.347 97.080 # SOURCE3 1 + angle_coeff @angle:c3-s4-no harmonic 89.712 89.530 # SOURCE3 1 + angle_coeff @angle:c3-s4-o harmonic 92.851 106.710 # SOURCE3_SOURCE5 233 1.1391 + angle_coeff @angle:c3-s4-oh harmonic 97.024 90.280 # SOURCE4_SOURCE5 21 0.2709 + angle_coeff @angle:c3-s4-os harmonic 97.226 90.060 # SOURCE3 4 0.4484 + angle_coeff @angle:c3-s4-p2 harmonic 91.018 94.370 # SOURCE3 1 + angle_coeff @angle:c3-s4-p3 harmonic 93.042 96.540 # SOURCE3 4 1.3634 + angle_coeff @angle:c3-s4-p4 harmonic 87.791 97.400 # SOURCE3 1 + angle_coeff @angle:c3-s4-p5 harmonic 93.163 99.180 # SOURCE3 1 + angle_coeff @angle:c3-s4-s4 harmonic 75.465 89.500 # SOURCE3 1 + angle_coeff @angle:c3-s4-s harmonic 71.946 98.720 # SOURCE3 2 0.0185 + angle_coeff @angle:c3-s4-s6 harmonic 72.311 97.480 # SOURCE3 1 + angle_coeff @angle:c3-s4-sh harmonic 71.328 94.660 # SOURCE3 1 + angle_coeff @angle:c3-s4-ss harmonic 71.131 95.310 # SOURCE3 3 1.4101 + angle_coeff @angle:ca-s4-ca harmonic 74.616 95.210 # SOURCE3 1 + angle_coeff @angle:ca-s4-o harmonic 94.489 106.630 # SOURCE3 1 + angle_coeff @angle:c-s4-c3 harmonic 72.142 95.070 # SOURCE3 1 + angle_coeff @angle:c-s4-c harmonic 74.707 86.830 # SOURCE3 1 + angle_coeff @angle:cl-s4-cl harmonic 92.643 97.680 # SOURCE3 1 + angle_coeff @angle:cl-s4-o harmonic 100.538 108.340 # SOURCE3 2 + angle_coeff @angle:c-s4-o harmonic 91.597 106.170 # SOURCE3 1 + angle_coeff @angle:cx-s4-cx harmonic 102.278 48.800 # SOURCE2 1 + angle_coeff @angle:cx-s4-o harmonic 91.767 110.000 # SOURCE2 1 + angle_coeff @angle:f-s4-f harmonic 137.119 92.710 # SOURCE2 3 0.1490 + angle_coeff @angle:f-s4-o harmonic 129.265 106.810 # SOURCE2 2 0.0100 + angle_coeff @angle:f-s4-s harmonic 90.806 107.500 # SOURCE2 1 + angle_coeff @angle:hs-s4-hs harmonic 42.707 87.000 # SOURCE3 2 0.0202 + angle_coeff @angle:hs-s4-n1 harmonic 72.280 90.510 # HF/6-31G* 1 + angle_coeff @angle:hs-s4-o harmonic 69.666 110.270 # SOURCE3 5 0.1908 + angle_coeff @angle:i-s4-i harmonic 68.021 97.290 # SOURCE3 1 + angle_coeff @angle:i-s4-o harmonic 69.889 113.910 # SOURCE3 1 + angle_coeff @angle:n1-s4-n1 harmonic 127.594 94.020 # HF/6-31G* 1 + angle_coeff @angle:n1-s4-o harmonic 122.838 110.090 # HF/6-31G* 1 + angle_coeff @angle:n2-s4-n2 harmonic 133.526 90.170 # SOURCE3 1 + angle_coeff @angle:n2-s4-o harmonic 126.113 107.570 # SOURCE3 1 + angle_coeff @angle:n3-s4-n3 harmonic 121.849 91.190 # SOURCE3 1 + angle_coeff @angle:n3-s4-o harmonic 117.831 110.430 # SOURCE3_SOURCE5 13 1.9165 + angle_coeff @angle:n4-s4-n4 harmonic 106.426 94.610 # SOURCE3 1 + angle_coeff @angle:n4-s4-o harmonic 110.589 104.910 # SOURCE3 3 0.4370 + angle_coeff @angle:na-s4-na harmonic 112.128 103.100 # SOURCE3 1 + angle_coeff @angle:na-s4-o harmonic 116.397 109.750 # SOURCE3 10 2.6919 + angle_coeff @angle:nh-s4-nh harmonic 121.527 92.240 # SOURCE3 1 + angle_coeff @angle:nh-s4-o harmonic 119.657 107.540 # SOURCE3 3 0.0401 + angle_coeff @angle:n-s4-n harmonic 120.832 91.300 # SOURCE3 1 + angle_coeff @angle:n-s4-o harmonic 118.814 107.440 # SOURCE3_SOURCE5 9 1.2433 + angle_coeff @angle:no-s4-no harmonic 111.990 83.400 # SOURCE3 1 + angle_coeff @angle:no-s4-o harmonic 110.173 103.580 # SOURCE3 3 1.5109 + angle_coeff @angle:oh-s4-oh harmonic 120.174 100.340 # SOURCE3 1 + angle_coeff @angle:o-s4-o harmonic 127.045 114.110 # SOURCE3_SOURCE5 14 2.6371 + angle_coeff @angle:o-s4-oh harmonic 120.725 110.100 # SOURCE4_SOURCE5 30 0.8834 + angle_coeff @angle:o-s4-os harmonic 121.937 108.220 # SOURCE3_SOURCE5 19 1.5128 + angle_coeff @angle:o-s4-p2 harmonic 110.606 106.770 # SOURCE3 1 + angle_coeff @angle:o-s4-p3 harmonic 115.784 106.510 # SOURCE3 8 4.0943 + angle_coeff @angle:o-s4-p4 harmonic 109.471 103.360 # SOURCE3 1 + angle_coeff @angle:o-s4-p5 harmonic 123.827 96.950 # SOURCE3 1 + angle_coeff @angle:o-s4-s4 harmonic 91.337 104.550 # SOURCE3 1 + angle_coeff @angle:o-s4-s harmonic 88.312 112.220 # SOURCE3 4 2.8682 + angle_coeff @angle:o-s4-s6 harmonic 92.094 102.840 # SOURCE3 1 + angle_coeff @angle:o-s4-sh harmonic 86.714 107.510 # SOURCE3 3 0.7511 + angle_coeff @angle:os-s4-os harmonic 124.379 94.070 # SOURCE3_SOURCE5 7 2.3843 + angle_coeff @angle:o-s4-ss harmonic 86.001 109.490 # SOURCE3 5 1.8509 + angle_coeff @angle:p2-s4-p2 harmonic 118.888 92.620 # SOURCE3 1 + angle_coeff @angle:p3-s4-p3 harmonic 122.725 95.710 # SOURCE3 2 1.2239 + angle_coeff @angle:p5-s4-p5 harmonic 126.784 93.860 # SOURCE3 1 + angle_coeff @angle:s4-s4-s4 harmonic 77.030 90.170 # SOURCE3 1 + angle_coeff @angle:s4-s4-s6 harmonic 77.030 90.170 # SOURCE3 1 + angle_coeff @angle:s6-s4-s6 harmonic 75.638 93.520 # SOURCE3 1 + angle_coeff @angle:sh-s4-sh harmonic 69.229 102.760 # SOURCE3 1 + angle_coeff @angle:sh-s4-ss harmonic 69.301 102.640 # SOURCE3 1 + angle_coeff @angle:s-s4-s harmonic 70.495 108.080 # SOURCE3 1 + angle_coeff @angle:ss-s4-ss harmonic 71.889 95.470 # SOURCE3 1 + angle_coeff @angle:br-s6-br harmonic 77.581 101.570 # SOURCE3 1 + angle_coeff @angle:br-s6-c3 harmonic 73.519 98.990 # SOURCE3 1 + angle_coeff @angle:br-s6-f harmonic 94.581 100.600 # SOURCE2 1 + angle_coeff @angle:br-s6-o harmonic 90.691 107.580 # SOURCE3 6 0.3000 + angle_coeff @angle:c1-s6-c1 harmonic 75.601 99.990 # SOURCE3 1 + angle_coeff @angle:c1-s6-o harmonic 97.406 107.980 # SOURCE3_SOURCE5 7 0.4450 + angle_coeff @angle:c2-s6-c2 harmonic 72.969 102.750 # SOURCE3 1 + angle_coeff @angle:c2-s6-c3 harmonic 71.521 104.050 # SOURCE3 1 + angle_coeff @angle:c2-s6-o harmonic 96.507 106.580 # SOURCE3 1 + angle_coeff @angle:c3-s6-c3 harmonic 70.681 103.830 # SOURCE3_SOURCE5 74 2.0698 + angle_coeff @angle:c3-s6-ca harmonic 71.693 103.170 # SOURCE3 1 + angle_coeff @angle:c3-s6-cy harmonic 73.114 94.680 # SOURCE4_SOURCE5 19 0.4776 + angle_coeff @angle:c3-s6-f harmonic 98.119 95.900 # SOURCE3_SOURCE5 9 2.4171 + angle_coeff @angle:c3-s6-hs harmonic 51.078 100.620 # SOURCE3 1 + angle_coeff @angle:c3-s6-i harmonic 61.761 97.740 # SOURCE3 1 + angle_coeff @angle:c3-s6-n2 harmonic 90.421 112.480 # SOURCE4_SOURCE5 27 1.7086 + angle_coeff @angle:c3-s6-n3 harmonic 92.504 101.970 # SOURCE4_SOURCE5 162 1.1030 + angle_coeff @angle:c3-s6-n harmonic 90.797 103.440 # SOURCE3_SOURCE5 15 0.8616 + angle_coeff @angle:c3-s6-n4 harmonic 87.728 99.400 # SOURCE3 3 0.4695 + angle_coeff @angle:c3-s6-na harmonic 90.979 102.810 # SOURCE3 10 3.1256 + angle_coeff @angle:c3-s6-nh harmonic 90.894 104.320 # SOURCE4_SOURCE5 92 1.5234 + angle_coeff @angle:c3-s6-no harmonic 86.016 99.570 # SOURCE3 1 + angle_coeff @angle:c3-s6-o harmonic 93.703 108.610 # SOURCE3_SOURCE5 1062 1.0758 + angle_coeff @angle:c3-s6-oh harmonic 94.842 98.740 # SOURCE4_SOURCE5 121 0.7363 + angle_coeff @angle:c3-s6-os harmonic 96.240 96.420 # SOURCE4_SOURCE5 70 0.5868 + angle_coeff @angle:c3-s6-p2 harmonic 86.273 106.470 # SOURCE3 1 + angle_coeff @angle:c3-s6-p3 harmonic 90.571 103.400 # SOURCE3 3 0.8516 + angle_coeff @angle:c3-s6-p4 harmonic 84.641 104.120 # SOURCE3 1 + angle_coeff @angle:c3-s6-p5 harmonic 91.629 103.460 # SOURCE3 1 + angle_coeff @angle:c3-s6-s4 harmonic 72.386 98.100 # SOURCE3 1 + angle_coeff @angle:c3-s6-s harmonic 71.088 104.500 # SOURCE3 1 + angle_coeff @angle:c3-s6-s6 harmonic 71.006 101.950 # SOURCE3 1 + angle_coeff @angle:c3-s6-sh harmonic 70.399 101.840 # SOURCE3 1 + angle_coeff @angle:c3-s6-ss harmonic 69.952 102.470 # SOURCE3 3 1.7451 + angle_coeff @angle:ca-s6-ca harmonic 72.567 103.080 # SOURCE3 1 + angle_coeff @angle:ca-s6-o harmonic 97.373 104.090 # SOURCE4_SOURCE5 137 0.5743 + angle_coeff @angle:c-s6-c3 harmonic 70.322 101.240 # SOURCE3 1 + angle_coeff @angle:c-s6-c harmonic 69.677 99.820 # SOURCE3 1 + angle_coeff @angle:cc-s6-o harmonic 95.603 103.760 # SOURCE4_SOURCE5 24 0.8201 + angle_coeff @angle:cl-s6-cl harmonic 90.995 101.250 # SOURCE3 1 + angle_coeff @angle:cl-s6-f harmonic 105.577 99.000 # SOURCE2 1 + angle_coeff @angle:cl-s6-o harmonic 101.239 107.520 # SOURCE3_SOURCE5 6 0.2106 + angle_coeff @angle:c-s6-o harmonic 91.492 107.970 # SOURCE3 1 + angle_coeff @angle:c-s6-os harmonic 91.455 102.120 # SOURCE3 1 + angle_coeff @angle:cx-s6-cx harmonic 101.683 54.700 # SOURCE2 1 + angle_coeff @angle:cy-s6-o harmonic 91.172 110.520 # SOURCE4_SOURCE5 71 0.9427 + angle_coeff @angle:f-s6-f harmonic 137.577 89.710 # SOURCE2_SOURCE5 22 1.8574 + angle_coeff @angle:f-s6-o harmonic 130.197 106.540 # SOURCE3_SOURCE5 7 0.0793 + angle_coeff @angle:hs-s6-hs harmonic 40.502 99.020 # SOURCE3 2 0.0595 + angle_coeff @angle:hs-s6-n1 harmonic 77.206 97.270 # HF/6-31G* 1 + angle_coeff @angle:hs-s6-o harmonic 72.305 107.680 # SOURCE3_SOURCE5 17 0.0882 + angle_coeff @angle:i-s6-i harmonic 67.346 99.250 # SOURCE3 1 + angle_coeff @angle:i-s6-o harmonic 70.931 108.820 # SOURCE3_SOURCE5 6 0.6545 + angle_coeff @angle:n1-s6-n1 harmonic 147.507 95.520 # HF/6-31G* 1 + angle_coeff @angle:n1-s6-o harmonic 137.179 107.520 # HF/6-31G* 1 + angle_coeff @angle:n2-s6-n2 harmonic 132.302 98.610 # SOURCE3 1 + angle_coeff @angle:n2-s6-o harmonic 124.131 119.100 # SOURCE3_SOURCE5 11 3.0533 + angle_coeff @angle:n2-s6-oh harmonic 123.655 106.960 # SOURCE3 2 + angle_coeff @angle:n2-s6-os harmonic 126.381 103.250 # SOURCE3 1 + angle_coeff @angle:n3-s6-n3 harmonic 123.034 98.440 # SOURCE4_SOURCE5 16 0.3984 + angle_coeff @angle:n3-s6-o harmonic 124.794 107.430 # SOURCE3_SOURCE5 319 1.1452 + angle_coeff @angle:n3-s6-os harmonic 124.070 99.660 # SOURCE4_SOURCE5 27 0.8063 + angle_coeff @angle:n4-s6-n4 harmonic 105.682 101.850 # SOURCE3 1 + angle_coeff @angle:n4-s6-o harmonic 115.123 102.920 # SOURCE3 10 1.5434 + angle_coeff @angle:na-s6-na harmonic 119.677 98.040 # SOURCE3 1 + angle_coeff @angle:na-s6-o harmonic 123.180 105.820 # SOURCE3_SOURCE5 31 0.6987 + angle_coeff @angle:nh-s6-nh harmonic 123.669 94.560 # SOURCE3 1 + angle_coeff @angle:nh-s6-o harmonic 123.651 107.210 # SOURCE3_SOURCE5 106 1.3795 + angle_coeff @angle:n-s6-n harmonic 116.385 104.160 # SOURCE3 1 + angle_coeff @angle:n-s6-o harmonic 122.694 107.020 # SOURCE3_SOURCE5 63 1.7044 + angle_coeff @angle:no-s6-no harmonic 107.924 91.630 # SOURCE3 1 + angle_coeff @angle:no-s6-o harmonic 109.649 107.430 # SOURCE3 6 1.5494 + angle_coeff @angle:n-s6-os harmonic 122.468 99.230 # SOURCE4_SOURCE5 10 0.9794 + angle_coeff @angle:oh-s6-oh harmonic 124.674 100.340 # SOURCE3 6 0.0076 + angle_coeff @angle:oh-s6-os harmonic 127.394 96.810 # SOURCE4_SOURCE5 74 0.8201 + angle_coeff @angle:oh-s6-p2 harmonic 108.695 109.670 # SOURCE3 2 + angle_coeff @angle:o-s6-o harmonic 128.200 120.050 # SOURCE4_SOURCE5 971 1.8153 + angle_coeff @angle:o-s6-oh harmonic 126.323 108.050 # SOURCE3_SOURCE5 306 0.8954 + angle_coeff @angle:o-s6-os harmonic 126.629 108.560 # SOURCE3_SOURCE5 346 1.4469 + angle_coeff @angle:o-s6-p2 harmonic 111.304 106.610 # SOURCE3 1 + angle_coeff @angle:o-s6-p3 harmonic 116.333 107.070 # SOURCE3 22 1.0550 + angle_coeff @angle:o-s6-p4 harmonic 107.389 105.670 # SOURCE3 1 + angle_coeff @angle:o-s6-p5 harmonic 118.512 106.640 # SOURCE3 1 + angle_coeff @angle:o-s6-s4 harmonic 90.199 107.850 # SOURCE3 1 + angle_coeff @angle:o-s6-s harmonic 90.887 110.290 # SOURCE3 6 2.2405 + angle_coeff @angle:o-s6-s6 harmonic 90.953 106.070 # SOURCE3 1 + angle_coeff @angle:o-s6-sh harmonic 89.506 106.810 # SOURCE3 6 0.6292 + angle_coeff @angle:os-s6-os harmonic 126.643 98.700 # SOURCE3 1 + angle_coeff @angle:o-s6-ss harmonic 88.847 107.430 # SOURCE3 10 1.1423 + angle_coeff @angle:p3-s6-p3 harmonic 114.939 110.170 # SOURCE3 4 5.3678 + angle_coeff @angle:p5-s6-p5 harmonic 120.162 104.490 # SOURCE3 1 + angle_coeff @angle:s4-s6-s4 harmonic 72.429 101.990 # SOURCE3 1 + angle_coeff @angle:s4-s6-s6 harmonic 77.030 90.170 # SOURCE3 1 + angle_coeff @angle:s6-s6-s6 harmonic 71.972 103.290 # SOURCE3 1 + angle_coeff @angle:sh-s6-sh harmonic 69.961 106.430 # SOURCE3 1 + angle_coeff @angle:sh-s6-ss harmonic 71.071 102.640 # SOURCE3 1 + angle_coeff @angle:s-s6-s harmonic 71.394 109.340 # SOURCE3 1 + angle_coeff @angle:ss-s6-ss harmonic 71.189 101.820 # SOURCE3 1 + angle_coeff @angle:br-sh-hs harmonic 49.791 95.640 # SOURCE3 1 + angle_coeff @angle:c1-sh-hs harmonic 55.580 95.990 # calculated_based_on_C#C-SH 0 + angle_coeff @angle:c2-sh-hs harmonic 52.778 96.790 # SOURCE4_SOURCE5 12 0.5703 + angle_coeff @angle:c3-sh-hs harmonic 51.361 96.400 # SOURCE3_SOURCE5 191 0.6428 + angle_coeff @angle:ca-sh-hs harmonic 53.161 95.500 # SOURCE4_SOURCE5 44 0.8350 + angle_coeff @angle:cc-sh-hs harmonic 53.591 95.010 # SOURCE4_SOURCE5 23 1.3099 + angle_coeff @angle:c-sh-hs harmonic 53.042 94.470 # SOURCE3_SOURCE5 41 0.9733 + angle_coeff @angle:f-sh-hs harmonic 71.420 96.500 # SOURCE3 1 + angle_coeff @angle:hs-sh-hs harmonic 42.155 93.000 # SOURCE3_SOURCE5 3 0.4777 + angle_coeff @angle:hs-sh-i harmonic 44.148 96.440 # SOURCE3 1 + angle_coeff @angle:hs-sh-n1 harmonic 72.794 93.510 # HF/6-31G* 1 + angle_coeff @angle:hs-sh-n2 harmonic 67.814 95.820 # SOURCE3 5 3.1495 + angle_coeff @angle:hs-sh-n harmonic 68.213 95.590 # SOURCE3 4 3.9065 + angle_coeff @angle:hs-sh-n3 harmonic 67.725 95.980 # SOURCE3 3 1.1735 + angle_coeff @angle:hs-sh-n4 harmonic 66.458 93.130 # SOURCE3 3 0.1675 + angle_coeff @angle:hs-sh-na harmonic 67.804 97.380 # SOURCE3 9 1.0223 + angle_coeff @angle:hs-sh-nh harmonic 66.944 101.110 # SOURCE3 1 + angle_coeff @angle:hs-sh-no harmonic 66.751 92.930 # SOURCE3 1 + angle_coeff @angle:hs-sh-o harmonic 67.503 109.230 # SOURCE3 2 0.0068 + angle_coeff @angle:hs-sh-oh harmonic 68.281 98.640 # SOURCE3 2 0.0605 + angle_coeff @angle:hs-sh-os harmonic 69.115 98.150 # SOURCE3 3 0.1661 + angle_coeff @angle:hs-sh-p2 harmonic 66.084 99.120 # SOURCE3 10 5.4110 + angle_coeff @angle:hs-sh-p3 harmonic 62.144 95.810 # SOURCE3 3 0.4396 + angle_coeff @angle:hs-sh-p4 harmonic 63.188 94.220 # SOURCE3 4 0.7605 + angle_coeff @angle:hs-sh-p5 harmonic 64.112 94.520 # SOURCE3 3 0.5589 + angle_coeff @angle:hs-sh-s harmonic 47.237 102.870 # SOURCE3 2 + angle_coeff @angle:hs-sh-s4 harmonic 48.513 92.160 # SOURCE3 3 1.6519 + angle_coeff @angle:hs-sh-s6 harmonic 49.509 93.830 # SOURCE3 3 1.2561 + angle_coeff @angle:hs-sh-sh harmonic 49.372 99.070 # SOURCE3 2 + angle_coeff @angle:hs-sh-ss harmonic 49.131 99.170 # SOURCE3 3 0.2457 + angle_coeff @angle:br-ss-br harmonic 77.455 102.920 # SOURCE3 1 + angle_coeff @angle:br-ss-c3 harmonic 73.438 99.030 # SOURCE3 1 + angle_coeff @angle:c1-ss-c1 harmonic 77.701 98.300 # SOURCE2 1 + angle_coeff @angle:c1-ss-c3 harmonic 72.838 101.860 # SOURCE2_SOURCE5 24 1.0923 + angle_coeff @angle:c2-ss-c2 harmonic 75.153 99.560 # SOURCE3 1 + angle_coeff @angle:c2-ss-c3 harmonic 72.568 100.370 # SOURCE4 100 2.3280 + angle_coeff @angle:c2-ss-cy harmonic 76.860 88.910 # SOURCE4_SOURCE5 51 0.4794 + angle_coeff @angle:c2-ss-n2 harmonic 92.922 106.760 # SOURCE3 1 + angle_coeff @angle:c2-ss-na harmonic 93.759 100.510 # SOURCE3 6 6.9702 + angle_coeff @angle:c2-ss-os harmonic 100.020 89.760 # SOURCE3 1 + angle_coeff @angle:c2-ss-ss harmonic 75.743 92.260 # SOURCE3 1 + angle_coeff @angle:c3-ss-c3 harmonic 71.051 99.240 # SOURCE3_SOURCE5 443 1.3973 + angle_coeff @angle:c3-ss-ca harmonic 71.145 102.100 # SOURCE4_SOURCE5 393 1.3148 + angle_coeff @angle:c3-ss-cc harmonic 72.106 100.640 # CORR_SOURCE5 118 1.6668 + angle_coeff @angle:c3-ss-cd harmonic 72.106 100.640 # CORR_SOURCE5 118 1.6668 + angle_coeff @angle:c3-ss-cl harmonic 80.033 99.400 # SOURCE2 1 + angle_coeff @angle:c3-ss-cy harmonic 72.699 94.270 # SOURCE4_SOURCE5 150 0.4649 + angle_coeff @angle:c3-ss-f harmonic 95.769 97.490 # SOURCE3 1 + angle_coeff @angle:c3-ss-i harmonic 67.953 100.000 # SOURCE3 1 + angle_coeff @angle:c3-ss-n1 harmonic 94.433 98.440 # HF/6-31G* 1 + angle_coeff @angle:c3-ss-n2 harmonic 94.643 96.080 # SOURCE3_SOURCE5 11 1.2317 + angle_coeff @angle:c3-ss-n3 harmonic 91.857 98.830 # SOURCE3 3 0.2909 + angle_coeff @angle:c3-ss-n harmonic 91.130 100.300 # SOURCE3 4 0.6579 + angle_coeff @angle:c3-ss-n4 harmonic 90.288 97.790 # SOURCE3 3 0.2002 + angle_coeff @angle:c3-ss-na harmonic 92.714 96.590 # SOURCE3_SOURCE5 21 1.0132 + angle_coeff @angle:c3-ss-nh harmonic 91.350 100.630 # SOURCE3 1 + angle_coeff @angle:c3-ss-no harmonic 89.523 98.620 # SOURCE3 1 + angle_coeff @angle:c3-ss-o harmonic 92.362 106.990 # SOURCE3_SOURCE5 11 1.0097 + angle_coeff @angle:c3-ss-oh harmonic 92.897 98.280 # SOURCE3 2 1.4326 + angle_coeff @angle:c3-ss-os harmonic 92.581 98.210 # SOURCE3 4 1.7097 + angle_coeff @angle:c3-ss-p2 harmonic 95.479 98.410 # SOURCE3 8 0.9454 + angle_coeff @angle:c3-ss-p3 harmonic 90.885 98.700 # SOURCE3 3 0.0356 + angle_coeff @angle:c3-ss-p4 harmonic 91.629 98.160 # SOURCE3 4 0.1361 + angle_coeff @angle:c3-ss-p5 harmonic 90.364 100.060 # SOURCE4_SOURCE5 62 1.0141 + angle_coeff @angle:c3-ss-s4 harmonic 70.640 96.370 # SOURCE3 3 0.0202 + angle_coeff @angle:c3-ss-s harmonic 70.410 101.900 # SOURCE3 1 + angle_coeff @angle:c3-ss-s6 harmonic 71.595 96.760 # SOURCE3 3 1.5680 + angle_coeff @angle:c3-ss-sh harmonic 70.887 101.930 # SOURCE3 1 + angle_coeff @angle:c3-ss-ss harmonic 70.258 103.390 # SOURCE4_SOURCE5 237 1.0715 + angle_coeff @angle:ca-ss-ca harmonic 73.541 98.830 # SOURCE4_SOURCE5 225 1.3938 + angle_coeff @angle:ca-ss-cc harmonic 77.818 89.470 # CORR_SOURCE5 200 1.1779 + angle_coeff @angle:ca-ss-cd harmonic 77.818 89.470 # CORR_SOURCE5 200 1.1779 + angle_coeff @angle:ca-ss-cl harmonic 80.234 101.050 # SOURCE3 1 + angle_coeff @angle:ca-ss-n harmonic 97.427 90.990 # SOURCE3_SOURCE5 5 0.5202 + angle_coeff @angle:ca-ss-na harmonic 93.087 99.320 # SOURCE3 1 + angle_coeff @angle:ca-ss-nc harmonic 97.913 94.760 # SOURCE3 1 + angle_coeff @angle:ca-ss-nd harmonic 97.913 94.760 # SOURCE3 1 + angle_coeff @angle:ca-ss-ss harmonic 70.425 105.130 # SOURCE4_SOURCE5 69 1.0007 + angle_coeff @angle:c-ss-c2 harmonic 76.536 92.430 # SOURCE3 1 + angle_coeff @angle:c-ss-c3 harmonic 71.828 99.160 # SOURCE3_SOURCE5 108 1.2072 + angle_coeff @angle:c-ss-c harmonic 71.820 101.400 # SOURCE3 1 + angle_coeff @angle:c-ss-cc harmonic 75.135 94.890 # SOURCE4_SOURCE5 32 1.7205 + angle_coeff @angle:cc-ss-cc harmonic 78.031 90.240 # SOURCE3_SOURCE5 652 1.5043 + angle_coeff @angle:cc-ss-cd harmonic 77.807 90.760 # SOURCE4_SOURCE5 157 1.7485 + angle_coeff @angle:cc-ss-n harmonic 96.775 93.580 # SOURCE3_SOURCE5 6 2.0175 + angle_coeff @angle:cc-ss-na harmonic 93.760 99.330 # SOURCE3 18 + angle_coeff @angle:cc-ss-nc harmonic 99.545 93.220 # CORR_SOURCE5 25 1.5563 + angle_coeff @angle:cc-ss-os harmonic 94.746 98.810 # SOURCE3 2 2.1583 + angle_coeff @angle:cc-ss-ss harmonic 74.869 93.800 # CORR_SOURCE5 31 0.9858 + angle_coeff @angle:cd-ss-cd harmonic 78.031 90.240 # SOURCE3_SOURCE5 652 1.5043 + angle_coeff @angle:cd-ss-n harmonic 96.775 93.580 # SOURCE3_SOURCE5 6 2.0175 + angle_coeff @angle:cd-ss-na harmonic 93.760 99.330 # SOURCE3 18 2.5847 + angle_coeff @angle:cd-ss-nd harmonic 99.545 93.220 # CORR_SOURCE5 25 1.5563 + angle_coeff @angle:cd-ss-os harmonic 94.746 98.810 # SOURCE3 2 + angle_coeff @angle:cd-ss-ss harmonic 74.869 93.800 # CORR_SOURCE5 31 0.9858 + angle_coeff @angle:cl-ss-cl harmonic 90.057 103.370 # SOURCE3 1 + angle_coeff @angle:cx-ss-cx harmonic 102.217 48.300 # SOURCE2 1 + angle_coeff @angle:f-ss-f harmonic 129.659 98.300 # SOURCE2 1 + angle_coeff @angle:f-ss-ss harmonic 90.124 108.300 # SOURCE2 1 + angle_coeff @angle:i-ss-i harmonic 72.646 106.290 # SOURCE3 1 + angle_coeff @angle:n1-ss-n1 harmonic 128.766 96.960 # HF/6-31G* 1 + angle_coeff @angle:n2-ss-n2 harmonic 125.325 96.750 # SOURCE3 1 + angle_coeff @angle:n3-ss-n3 harmonic 117.075 102.340 # SOURCE3 1 + angle_coeff @angle:n4-ss-n4 harmonic 111.994 101.190 # SOURCE3 1 + angle_coeff @angle:na-ss-na harmonic 116.207 102.810 # SOURCE3 1 + angle_coeff @angle:nc-ss-nc harmonic 126.827 97.990 # CORR_SOURCE5 29 0.5000 + angle_coeff @angle:nd-ss-nd harmonic 126.827 97.990 # CORR_SOURCE5 29 0.5000 + angle_coeff @angle:nh-ss-nh harmonic 114.991 107.890 # SOURCE3 1 + angle_coeff @angle:n-ss-n harmonic 116.487 103.100 # SOURCE3 1 + angle_coeff @angle:no-ss-no harmonic 108.247 106.430 # SOURCE3 1 + angle_coeff @angle:oh-ss-oh harmonic 118.444 104.250 # SOURCE3 1 + angle_coeff @angle:o-ss-o harmonic 124.036 119.300 # SOURCE2 1 + angle_coeff @angle:o-ss-p5 harmonic 114.305 106.410 # SOURCE3 1 + angle_coeff @angle:o-ss-s6 harmonic 89.483 105.390 # SOURCE3 1 + angle_coeff @angle:os-ss-os harmonic 118.047 102.990 # SOURCE3 1 + angle_coeff @angle:o-ss-ss harmonic 88.228 112.700 # SOURCE2 1 + angle_coeff @angle:p2-ss-p2 harmonic 127.760 99.520 # SOURCE3 1 + angle_coeff @angle:p3-ss-p3 harmonic 117.165 101.670 # SOURCE3 1 + angle_coeff @angle:p5-ss-p5 harmonic 126.593 87.370 # SOURCE3_SOURCE5 11 1.2491 + angle_coeff @angle:s4-ss-s4 harmonic 71.661 96.080 # SOURCE3 1 + angle_coeff @angle:s4-ss-s6 harmonic 70.568 101.260 # SOURCE3 1 + angle_coeff @angle:s6-ss-s6 harmonic 71.193 101.810 # SOURCE3 1 + angle_coeff @angle:sh-ss-sh harmonic 70.979 107.540 # SOURCE3 1 + angle_coeff @angle:sh-ss-ss harmonic 71.215 106.530 # SOURCE3 1 + angle_coeff @angle:s-ss-s harmonic 67.904 115.040 # SOURCE3 1 + angle_coeff @angle:ss-ss-ss harmonic 70.653 107.930 # SOURCE4_SOURCE5 72 1.6368 + angle_coeff @angle:c3-sx-ca harmonic 72.223 96.640 # SOURCE4_SOURCE5 41 0.4942 + angle_coeff @angle:c3-sx-cc harmonic 73.054 95.180 # SOURCE4_SOURCE5 41 0.6549 + angle_coeff @angle:c3-sx-ce harmonic 72.861 95.290 # SOURCE3_SOURCE5 10 0.5723 + angle_coeff @angle:c3-sx-cf harmonic 72.861 95.290 # SOURCE3_SOURCE5 7 0.8172 + angle_coeff @angle:c3-sx-ne harmonic 93.362 90.060 # SOURCE3 5 1.9627 + angle_coeff @angle:c3-sx-nf harmonic 93.362 90.060 # SOURCE3 5 + angle_coeff @angle:c3-sx-o harmonic 91.942 107.520 # SOURCE3_SOURCE5 84 0.7996 + angle_coeff @angle:c3-sx-pe harmonic 91.537 94.320 # SOURCE3 7 0.5547 + angle_coeff @angle:c3-sx-pf harmonic 91.537 94.320 # SOURCE3 7 + angle_coeff @angle:c3-sx-px harmonic 88.346 96.460 # SOURCE3 3 1.3351 + angle_coeff @angle:c3-sx-py harmonic 88.211 95.670 # SOURCE3 1 + angle_coeff @angle:c3-sx-sx harmonic 67.226 91.470 # SOURCE3 4 1.9919 + angle_coeff @angle:c3-sx-sy harmonic 68.899 95.470 # SOURCE3 3 2.8422 + angle_coeff @angle:ca-sx-ca harmonic 72.893 95.750 # SOURCE3_SOURCE5 14 1.8607 + angle_coeff @angle:ca-sx-o harmonic 92.722 107.150 # SOURCE4_SOURCE5 86 0.9103 + angle_coeff @angle:c-sx-c3 harmonic 72.536 92.710 # SOURCE3 3 0.3095 + angle_coeff @angle:c-sx-c harmonic 74.104 86.850 # SOURCE3 1 + angle_coeff @angle:cc-sx-o harmonic 94.293 104.810 # SOURCE4_SOURCE5 45 1.5594 + angle_coeff @angle:ce-sx-ce harmonic 73.461 94.960 # SOURCE3 1 + angle_coeff @angle:ce-sx-o harmonic 92.502 108.230 # SOURCE3_SOURCE5 27 0.8358 + angle_coeff @angle:cf-sx-cf harmonic 73.461 94.960 # SOURCE3 1 + angle_coeff @angle:cf-sx-o harmonic 92.502 108.230 # SOURCE3_SOURCE5 22 0.9547 + angle_coeff @angle:c-sx-o harmonic 90.915 106.170 # SOURCE3 5 0.9477 + angle_coeff @angle:ne-sx-ne harmonic 107.648 106.450 # SOURCE3_SOURCE5 5 1.4815 + angle_coeff @angle:ne-sx-o harmonic 114.103 109.810 # SOURCE3_SOURCE5 13 1.0385 + angle_coeff @angle:nf-sx-nf harmonic 107.648 106.450 # SOURCE3_SOURCE5 5 1.4815 + angle_coeff @angle:nf-sx-o harmonic 114.103 109.810 # SOURCE3_SOURCE5 6 0.5536 + angle_coeff @angle:o-sx-pe harmonic 111.805 106.430 # SOURCE3 9 2.8345 + angle_coeff @angle:o-sx-pf harmonic 111.805 106.430 # SOURCE3 9 + angle_coeff @angle:o-sx-px harmonic 109.143 104.770 # SOURCE3 3 1.9810 + angle_coeff @angle:o-sx-py harmonic 106.155 109.130 # SOURCE3 7 5.6840 + angle_coeff @angle:o-sx-sx harmonic 79.764 104.650 # SOURCE3 6 3.0524 + angle_coeff @angle:o-sx-sy harmonic 85.123 103.410 # SOURCE3 5 0.9618 + angle_coeff @angle:pe-sx-pe harmonic 120.095 92.620 # SOURCE3 1 + angle_coeff @angle:pf-sx-pf harmonic 120.095 92.620 # SOURCE3 1 + angle_coeff @angle:py-sx-py harmonic 133.313 69.230 # SOURCE3 3 17.4143 + angle_coeff @angle:sx-sx-sx harmonic 69.059 84.900 # SOURCE3 1 + angle_coeff @angle:sy-sx-sy harmonic 69.768 93.520 # SOURCE3 1 + angle_coeff @angle:c3-sy-ca harmonic 70.945 103.930 # SOURCE4_SOURCE5 136 0.4172 + angle_coeff @angle:c3-sy-cc harmonic 71.767 101.950 # SOURCE4_SOURCE5 32 1.4362 + angle_coeff @angle:c3-sy-ce harmonic 71.136 103.530 # SOURCE3_SOURCE5 11 1.3594 + angle_coeff @angle:c3-sy-cf harmonic 71.136 103.530 # SOURCE3_SOURCE5 8 1.7429 + angle_coeff @angle:c3-sy-ne harmonic 92.368 102.190 # SOURCE3_SOURCE5 11 3.1966 + angle_coeff @angle:c3-sy-nf harmonic 92.368 102.190 # SOURCE3_SOURCE5 6 2.3703 + angle_coeff @angle:c3-sy-o harmonic 93.792 107.850 # SOURCE3_SOURCE5 283 0.5690 + angle_coeff @angle:c3-sy-pe harmonic 85.480 106.030 # SOURCE3 6 2.6117 + angle_coeff @angle:c3-sy-pf harmonic 85.480 106.030 # SOURCE3 6 + angle_coeff @angle:c3-sy-px harmonic 85.416 103.620 # SOURCE3 3 0.7078 + angle_coeff @angle:c3-sy-py harmonic 87.474 103.390 # SOURCE3 3 0.4563 + angle_coeff @angle:c3-sy-sx harmonic 66.097 104.640 # SOURCE3 3 4.6276 + angle_coeff @angle:c3-sy-sy harmonic 67.466 100.780 # SOURCE3 4 1.1633 + angle_coeff @angle:ca-sy-ca harmonic 71.127 104.440 # SOURCE4_SOURCE5 55 1.7845 + angle_coeff @angle:ca-sy-cc harmonic 71.045 105.090 # SOURCE4_SOURCE5 10 0.3628 + angle_coeff @angle:ca-sy-n3 harmonic 92.241 102.440 # SOURCE4_SOURCE5 407 1.1038 + angle_coeff @angle:ca-sy-n harmonic 90.479 105.370 # SOURCE4_SOURCE5 122 1.2203 + angle_coeff @angle:ca-sy-ne harmonic 92.539 103.010 # SOURCE4_SOURCE5 36 2.1672 + angle_coeff @angle:ca-sy-nh harmonic 90.475 105.500 # SOURCE4_SOURCE5 205 1.5936 + angle_coeff @angle:ca-sy-o harmonic 94.276 108.350 # SOURCE3_SOURCE5 1362 0.6985 + angle_coeff @angle:ca-sy-oh harmonic 93.834 101.300 # SOURCE4_SOURCE5 94 0.8210 + angle_coeff @angle:ca-sy-os harmonic 96.750 92.980 # SOURCE3 1 + angle_coeff @angle:c-sy-c3 harmonic 70.399 101.250 # SOURCE3 3 1.1850 + angle_coeff @angle:c-sy-c harmonic 69.867 99.810 # SOURCE3 1 + angle_coeff @angle:cc-sy-n3 harmonic 92.404 102.530 # CORR_SOURCE5 35 0.5689 + angle_coeff @angle:cc-sy-o harmonic 94.752 107.890 # CORR_SOURCE5 130 0.8911 + angle_coeff @angle:cd-sy-n3 harmonic 92.404 102.530 # CORR_SOURCE5 35 0.5689 + angle_coeff @angle:cd-sy-nh harmonic 94.463 97.200 # SOURCE4_SOURCE5 12 0.2429 + angle_coeff @angle:cd-sy-o harmonic 94.752 107.890 # CORR_SOURCE5 130 0.8911 + angle_coeff @angle:ce-sy-ce harmonic 71.811 102.780 # SOURCE3 1 + angle_coeff @angle:ce-sy-o harmonic 94.373 108.380 # SOURCE3_SOURCE5 66 0.9753 + angle_coeff @angle:cf-sy-cf harmonic 71.811 102.780 # SOURCE3 1 + angle_coeff @angle:cf-sy-o harmonic 94.373 108.380 # SOURCE3_SOURCE5 56 1.0516 + angle_coeff @angle:c-sy-o harmonic 91.740 107.480 # SOURCE3_SOURCE5 16 0.7996 + angle_coeff @angle:n2-sy-o harmonic 121.876 123.530 # SOURCE4 6 1.2388 + angle_coeff @angle:n3-sy-ne harmonic 120.039 101.930 # SOURCE4_SOURCE5 15 1.4395 + angle_coeff @angle:n3-sy-o harmonic 123.426 107.130 # SOURCE4_SOURCE5 863 1.1609 + angle_coeff @angle:na-sy-na harmonic 119.379 98.040 # SOURCE3 1 + angle_coeff @angle:nc-sy-nc harmonic 132.584 98.040 # SOURCE3 2 + angle_coeff @angle:nd-sy-nd harmonic 132.584 98.040 # SOURCE3 2 + angle_coeff @angle:ne-sy-ne harmonic 122.921 98.620 # SOURCE3 1 + angle_coeff @angle:ne-sy-o harmonic 123.169 109.650 # SOURCE3_SOURCE5 101 1.9902 + angle_coeff @angle:nf-sy-nf harmonic 122.921 98.620 # SOURCE3 1 + angle_coeff @angle:nf-sy-o harmonic 123.169 109.650 # SOURCE3_SOURCE5 87 1.9451 + angle_coeff @angle:nh-sy-o harmonic 123.056 106.230 # SOURCE4_SOURCE5 319 1.7353 + angle_coeff @angle:n-sy-o harmonic 122.195 107.540 # SOURCE4_SOURCE5 155 1.8699 + angle_coeff @angle:o-sy-o harmonic 126.375 121.410 # SOURCE3_SOURCE5 734 0.8526 + angle_coeff @angle:o-sy-oh harmonic 125.990 106.680 # SOURCE3_SOURCE5 166 0.5588 + angle_coeff @angle:o-sy-os harmonic 123.063 107.520 # SOURCE4_SOURCE5 38 1.6656 + angle_coeff @angle:o-sy-pe harmonic 109.504 106.900 # SOURCE3 12 1.4524 + angle_coeff @angle:o-sy-pf harmonic 109.504 106.900 # SOURCE3 12 + angle_coeff @angle:o-sy-px harmonic 108.122 106.170 # SOURCE3 6 0.7059 + angle_coeff @angle:o-sy-py harmonic 111.153 106.670 # SOURCE3 10 0.6478 + angle_coeff @angle:o-sy-sx harmonic 83.961 106.330 # SOURCE3 10 2.0456 + angle_coeff @angle:o-sy-sy harmonic 84.205 106.190 # SOURCE3 12 0.1754 + angle_coeff @angle:py-sy-py harmonic 112.342 104.490 # SOURCE3 1 + angle_coeff @angle:sx-sy-sx harmonic 66.808 101.990 # SOURCE3 1 + angle_coeff @angle:sy-sy-sy harmonic 66.534 103.290 # SOURCE3 1 + angle_coeff @angle:c2-c1-cf harmonic 60.047 179.050 # SOURCE4_SOURCE5 9 0.3913 + angle_coeff @angle:c3-c1-ch harmonic 57.725 178.430 # SOURCE4_SOURCE5 95 0.5682 + angle_coeff @angle:nf-c1-s harmonic 73.610 175.820 # SOURCE4_SOURCE5 15 0.2067 + angle_coeff @angle:br-c2-cf harmonic 64.279 121.530 # SOURCE4_SOURCE5 11 0.7009 + angle_coeff @angle:cd-c2-h4 harmonic 49.786 119.850 # SOURCE4_SOURCE5 16 0.8001 + angle_coeff @angle:cd-c2-nh harmonic 86.562 123.120 # SOURCE4_SOURCE5 17 1.2171 + angle_coeff @angle:cd-c2-o harmonic 91.352 123.590 # SOURCE4_SOURCE5 6 0.0560 + angle_coeff @angle:cf-c2-cl harmonic 72.107 123.470 # SOURCE4_SOURCE5 30 1.0225 + angle_coeff @angle:cf-c2-h4 harmonic 49.654 122.310 # SOURCE4_SOURCE5 145 1.6214 + angle_coeff @angle:cf-c2-na harmonic 86.108 124.170 # SOURCE4_SOURCE5 6 1.9423 + angle_coeff @angle:cf-c2-nh harmonic 87.822 120.710 # SOURCE4_SOURCE5 150 2.3947 + angle_coeff @angle:cf-c2-no harmonic 86.097 119.650 # SOURCE4_SOURCE5 5 0.9817 + angle_coeff @angle:cf-c2-o harmonic 91.992 123.370 # SOURCE4_SOURCE5 9 1.0481 + angle_coeff @angle:cf-c2-oh harmonic 88.571 123.130 # SOURCE4_SOURCE5 62 1.7479 + angle_coeff @angle:cf-c2-os harmonic 87.995 122.800 # SOURCE4_SOURCE5 98 2.2743 + angle_coeff @angle:h4-c2-nf harmonic 64.858 119.510 # SOURCE4_SOURCE5 42 1.6302 + angle_coeff @angle:h5-c2-nf harmonic 64.691 119.850 # SOURCE4_SOURCE5 27 1.3790 + angle_coeff @angle:nf-c2-os harmonic 114.213 118.760 # SOURCE4 5 + angle_coeff @angle:nf-c2-ss harmonic 82.205 120.510 # SOURCE4_SOURCE5 23 2.4188 + angle_coeff @angle:n-c2-nf harmonic 109.323 125.340 # SOURCE4_SOURCE5 15 1.5591 + angle_coeff @angle:ca-c3-cf harmonic 65.618 112.210 # SOURCE4_SOURCE5 93 1.2595 + angle_coeff @angle:cd-c3-cx harmonic 65.894 112.100 # SOURCE4_SOURCE5 7 1.7201 + angle_coeff @angle:c-c3-cf harmonic 65.527 111.890 # SOURCE4_SOURCE5 59 1.5769 + angle_coeff @angle:cd-c3-hx harmonic 47.588 111.010 # SOURCE4_SOURCE5 10 0.7123 + angle_coeff @angle:cd-c3-n2 harmonic 84.630 110.310 # SOURCE4_SOURCE5 21 0.5628 + angle_coeff @angle:cd-c3-n4 harmonic 81.467 115.580 # SOURCE4_SOURCE5 6 1.1723 + angle_coeff @angle:cd-c3-na harmonic 83.647 113.150 # SOURCE4_SOURCE5 10 0.6466 + angle_coeff @angle:cd-c3-p5 harmonic 79.513 116.230 # SOURCE4_SOURCE5 6 0.7766 + angle_coeff @angle:cf-c3-cf harmonic 65.833 111.470 # SOURCE4_SOURCE5 35 0.5985 + angle_coeff @angle:cf-c3-n harmonic 84.349 110.220 # SOURCE4_SOURCE5 10 1.0919 + angle_coeff @angle:cf-c3-oh harmonic 84.971 111.190 # SOURCE4_SOURCE5 57 1.5702 + angle_coeff @angle:cf-c3-os harmonic 85.412 109.500 # SOURCE4_SOURCE5 55 1.8883 + angle_coeff @angle:cf-c3-ss harmonic 63.337 110.720 # SOURCE4_SOURCE5 12 1.7025 + angle_coeff @angle:cd-ca-cq harmonic 66.010 124.300 # SOURCE4_SOURCE5 10 0.6423 + angle_coeff @angle:cf-ca-na harmonic 84.062 119.920 # SOURCE4_SOURCE5 29 0.5242 + angle_coeff @angle:ch-ca-cq harmonic 67.320 121.530 # SOURCE4_SOURCE5 12 0.1831 + angle_coeff @angle:cl-ca-cq harmonic 71.726 120.390 # SOURCE4_SOURCE5 34 0.5366 + angle_coeff @angle:cq-ca-f harmonic 88.831 119.420 # SOURCE4_SOURCE5 30 0.2799 + angle_coeff @angle:cq-ca-h4 harmonic 48.404 120.090 # SOURCE4_SOURCE5 35 0.4098 + angle_coeff @angle:cq-ca-na harmonic 90.665 108.790 # SOURCE4_SOURCE5 349 0.5003 + angle_coeff @angle:cq-ca-nb harmonic 86.369 123.580 # SOURCE4_SOURCE5 79 0.8527 + angle_coeff @angle:cq-ca-nh harmonic 85.714 121.560 # SOURCE4_SOURCE5 19 0.6123 + angle_coeff @angle:cq-ca-oh harmonic 86.623 120.850 # SOURCE4_SOURCE5 29 1.4592 + angle_coeff @angle:cq-ca-ss harmonic 65.950 111.170 # SOURCE4_SOURCE5 16 2.4162 + angle_coeff @angle:ca-c-nf harmonic 85.290 114.710 # SOURCE4_SOURCE5 9 0.7464 + angle_coeff @angle:br-cd-c harmonic 65.156 116.280 # SOURCE4_SOURCE5 24 1.3164 + angle_coeff @angle:br-cd-cd harmonic 63.389 124.050 # SOURCE4_SOURCE5 23 1.9356 + angle_coeff @angle:br-cd-cc harmonic 63.686 124.230 # SOURCE4_SOURCE5 84 2.2845 + angle_coeff @angle:br-cd-na harmonic 80.565 121.580 # SOURCE4_SOURCE5 13 0.9881 + angle_coeff @angle:ca-cd-cf harmonic 64.258 127.010 # SOURCE4_SOURCE5 27 1.6430 + angle_coeff @angle:ca-cd-nh harmonic 84.253 122.130 # SOURCE4_SOURCE5 11 2.0536 + angle_coeff @angle:cd-c-cf harmonic 66.433 115.570 # SOURCE4_SOURCE5 8 1.2130 + angle_coeff @angle:cd-cd-f harmonic 88.377 119.190 # SOURCE4_SOURCE5 19 1.0481 + angle_coeff @angle:c-cd-ch harmonic 67.046 117.880 # SOURCE4_SOURCE5 19 0.6396 + angle_coeff @angle:cd-cd-sy harmonic 61.106 128.250 # SOURCE4_SOURCE5 12 0.8482 + angle_coeff @angle:cc-cd-f harmonic 89.570 121.190 # SOURCE4_SOURCE5 54 0.6386 + angle_coeff @angle:cc-cd-no harmonic 82.947 128.690 # SOURCE4_SOURCE5 197 1.4212 + angle_coeff @angle:c-cd-f harmonic 87.759 116.980 # SOURCE4_SOURCE5 33 0.4384 + angle_coeff @angle:ch-cd-na harmonic 84.878 122.610 # SOURCE4_SOURCE5 7 1.0826 + angle_coeff @angle:ch-cd-ss harmonic 63.762 120.730 # SOURCE4_SOURCE5 15 0.9326 + angle_coeff @angle:cd-c-h4 harmonic 47.598 114.830 # SOURCE4_SOURCE5 20 0.4400 + angle_coeff @angle:cl-cd-na harmonic 90.511 121.120 # SOURCE4_SOURCE5 25 0.9015 + angle_coeff @angle:cl-cd-ss harmonic 71.934 119.850 # SOURCE4_SOURCE5 16 0.8775 + angle_coeff @angle:c-cd-nf harmonic 84.503 119.880 # SOURCE4 6 + angle_coeff @angle:cd-c-s harmonic 64.011 126.280 # SOURCE4_SOURCE5 57 2.2083 + angle_coeff @angle:cd-c-ss harmonic 64.406 112.400 # SOURCE4_SOURCE5 32 1.0830 + angle_coeff @angle:cx-cd-nc harmonic 83.147 127.820 # SOURCE4_SOURCE5 15 1.5594 + angle_coeff @angle:cx-cd-os harmonic 85.414 118.070 # SOURCE4_SOURCE5 13 0.0898 + angle_coeff @angle:cc-c-cx harmonic 65.553 117.430 # SOURCE4_SOURCE5 24 0.1441 + angle_coeff @angle:cc-c-nc harmonic 86.534 113.750 # SOURCE4_SOURCE5 14 0.0860 + angle_coeff @angle:cf-c-cx harmonic 65.246 117.390 # SOURCE4_SOURCE5 13 0.7631 + angle_coeff @angle:cf-c-h4 harmonic 47.181 114.890 # SOURCE4_SOURCE5 94 0.4993 + angle_coeff @angle:cf-c-ss harmonic 64.794 110.490 # SOURCE4_SOURCE5 8 0.5728 + angle_coeff @angle:na-cd-no harmonic 105.313 124.590 # SOURCE4_SOURCE5 114 0.8160 + angle_coeff @angle:na-cd-oh harmonic 111.744 117.480 # SOURCE4_SOURCE5 23 1.0304 + angle_coeff @angle:na-cd-sx harmonic 79.683 117.020 # SOURCE4_SOURCE5 19 0.3766 + angle_coeff @angle:na-cd-sy harmonic 79.507 120.460 # SOURCE4_SOURCE5 8 1.7069 + angle_coeff @angle:nd-cd-no harmonic 106.922 121.730 # SOURCE4_SOURCE5 10 0.8384 + angle_coeff @angle:nc-cd-nc harmonic 110.827 128.070 # SOURCE4_SOURCE5 10 0.4198 + angle_coeff @angle:nc-cd-nf harmonic 107.796 129.010 # SOURCE4_SOURCE5 13 1.6879 + angle_coeff @angle:nc-cd-no harmonic 108.240 122.750 # SOURCE4_SOURCE5 64 0.2909 + angle_coeff @angle:nc-cd-sh harmonic 79.198 124.970 # SOURCE4_SOURCE5 13 0.8081 + angle_coeff @angle:nc-cd-sx harmonic 76.768 127.740 # SOURCE4_SOURCE5 19 0.3234 + angle_coeff @angle:nc-cd-sy harmonic 79.255 123.030 # SOURCE4_SOURCE5 20 1.2273 + angle_coeff @angle:nf-cd-ss harmonic 81.707 117.030 # SOURCE4_SOURCE5 10 0.2421 + angle_coeff @angle:n-cd-n2 harmonic 112.932 119.420 # SOURCE4_SOURCE5 13 0.1189 + angle_coeff @angle:no-cd-os harmonic 109.068 117.550 # SOURCE4_SOURCE5 82 0.2764 + angle_coeff @angle:no-cd-ss harmonic 79.693 121.060 # SOURCE4_SOURCE5 23 0.2526 + angle_coeff @angle:ca-cc-cf harmonic 66.694 124.900 # SOURCE4_SOURCE5 32 1.6591 + angle_coeff @angle:ca-cc-na harmonic 83.626 123.450 # SOURCE4 39 + angle_coeff @angle:cd-cc-cg harmonic 67.080 125.790 # SOURCE4_SOURCE5 54 1.7418 + angle_coeff @angle:cd-cc-cy harmonic 65.987 122.050 # SOURCE4_SOURCE5 12 0.8462 + angle_coeff @angle:cd-cc-nd harmonic 88.069 123.820 # SOURCE4_SOURCE5 14 0.3678 + angle_coeff @angle:cc-cc-cy harmonic 64.938 122.040 # SOURCE4_SOURCE5 7 0.2293 + angle_coeff @angle:cf-cc-nc harmonic 86.641 123.980 # SOURCE4_SOURCE5 5 2.4219 + angle_coeff @angle:c-cc-h4 harmonic 47.105 118.190 # SOURCE4_SOURCE5 8 0.2226 + angle_coeff @angle:na-cc-nh harmonic 110.794 117.280 # SOURCE4_SOURCE5 54 1.7570 + angle_coeff @angle:na-cc-ss harmonic 83.703 111.460 # SOURCE4 20 + angle_coeff @angle:nc-cc-nc harmonic 107.603 125.700 # SOURCE4_SOURCE5 18 0.6787 + angle_coeff @angle:oh-cc-os harmonic 115.442 111.610 # SOURCE4_SOURCE5 6 1.1909 + angle_coeff @angle:c2-cf-cl harmonic 72.080 119.760 # SOURCE4_SOURCE5 38 1.3369 + angle_coeff @angle:c2-cf-h4 harmonic 49.154 124.550 # SOURCE4_SOURCE5 32 1.8945 + angle_coeff @angle:c2-cf-n1 harmonic 91.289 118.230 # SOURCE4_SOURCE5 11 1.2780 + angle_coeff @angle:c2-cf-na harmonic 87.216 119.190 # SOURCE4_SOURCE5 5 0.8452 + angle_coeff @angle:c2-cf-oh harmonic 87.984 123.700 # SOURCE4_SOURCE5 17 1.7138 + angle_coeff @angle:c3-cf-ch harmonic 66.013 117.220 # SOURCE4_SOURCE5 26 1.7890 + angle_coeff @angle:c3-cf-ne harmonic 84.378 120.680 # SOURCE4_SOURCE5 7 2.0560 + angle_coeff @angle:c3-cf-nh harmonic 82.733 119.560 # SOURCE4_SOURCE5 5 1.0524 + angle_coeff @angle:ca-cf-cf harmonic 65.684 119.540 # SOURCE4_SOURCE5 18 1.9239 + angle_coeff @angle:ca-cf-cl harmonic 72.181 114.590 # SOURCE4_SOURCE5 8 0.9719 + angle_coeff @angle:ca-cf-h4 harmonic 47.047 116.990 # SOURCE4_SOURCE5 181 1.0407 + angle_coeff @angle:ca-cf-nh harmonic 85.466 115.580 # SOURCE4_SOURCE5 147 1.1060 + angle_coeff @angle:ca-cf-os harmonic 85.838 115.910 # SOURCE4_SOURCE5 17 1.5899 + angle_coeff @angle:ca-cf-ss harmonic 63.378 117.520 # SOURCE4_SOURCE5 9 1.2901 + angle_coeff @angle:c-cf-ca harmonic 65.478 118.280 # SOURCE4_SOURCE5 17 1.7879 + angle_coeff @angle:cd-cf-cc harmonic 65.259 130.610 # SOURCE4_SOURCE5 19 0.8270 + angle_coeff @angle:c-cf-cf harmonic 65.150 120.980 # SOURCE4_SOURCE5 37 2.3876 + angle_coeff @angle:c-cf-ch harmonic 66.500 118.420 # SOURCE4_SOURCE5 34 1.0602 + angle_coeff @angle:cd-cf-h4 harmonic 47.935 115.680 # SOURCE4_SOURCE5 48 0.8279 + angle_coeff @angle:c-cf-cl harmonic 71.821 115.470 # SOURCE4_SOURCE5 19 1.2383 + angle_coeff @angle:cd-cf-nh harmonic 85.299 118.050 # SOURCE4_SOURCE5 13 1.6005 + angle_coeff @angle:c-cf-cy harmonic 74.704 88.440 # SOURCE4_SOURCE5 34 1.2419 + angle_coeff @angle:cf-cf-cl harmonic 71.617 117.220 # SOURCE4_SOURCE5 23 1.1321 + angle_coeff @angle:cf-cf-oh harmonic 86.685 116.850 # SOURCE4_SOURCE5 19 1.5331 + angle_coeff @angle:ce-cf-cy harmonic 62.247 137.580 # SOURCE4_SOURCE5 18 1.4229 + angle_coeff @angle:ce-cf-h4 harmonic 49.339 122.950 # SOURCE4_SOURCE5 18 1.1766 + angle_coeff @angle:ce-cf-n1 harmonic 90.464 119.940 # SOURCE4_SOURCE5 7 1.8420 + angle_coeff @angle:ce-cf-nh harmonic 87.337 121.380 # SOURCE4_SOURCE5 27 1.6583 + angle_coeff @angle:ch-cf-n2 harmonic 87.851 121.140 # SOURCE4_SOURCE5 8 0.9418 + angle_coeff @angle:c-cf-oh harmonic 86.196 115.760 # SOURCE4_SOURCE5 15 2.2145 + angle_coeff @angle:c-cf-os harmonic 86.086 114.670 # SOURCE4_SOURCE5 26 2.3740 + angle_coeff @angle:h4-cf-n1 harmonic 64.863 116.640 # SOURCE4_SOURCE5 12 0.5604 + angle_coeff @angle:h4-cf-nf harmonic 62.153 115.650 # SOURCE4_SOURCE5 12 1.7190 + angle_coeff @angle:n2-cf-os harmonic 114.215 117.950 # SOURCE4_SOURCE5 13 0.4519 + angle_coeff @angle:n2-cf-ss harmonic 81.512 117.230 # SOURCE4 6 + angle_coeff @angle:nf-cf-nh harmonic 111.319 113.640 # SOURCE4_SOURCE5 29 1.5167 + angle_coeff @angle:ne-cf-nh harmonic 112.342 119.270 # SOURCE4_SOURCE5 17 1.8891 + angle_coeff @angle:ca-ce-cd harmonic 64.611 130.880 # SOURCE4_SOURCE5 29 1.2258 + angle_coeff @angle:c-ce-cc harmonic 66.092 117.820 # SOURCE4_SOURCE5 19 0.9022 + angle_coeff @angle:c-ce-n2 harmonic 88.177 114.410 # SOURCE4_SOURCE5 8 1.4615 + angle_coeff @angle:h4-ce-nf harmonic 64.320 120.560 # SOURCE4_SOURCE5 33 0.8495 + angle_coeff @angle:c1-ch-cd harmonic 58.883 178.610 # SOURCE4_SOURCE5 7 0.3553 + angle_coeff @angle:ch-cg-cg harmonic 60.571 179.580 # SOURCE4_SOURCE5 48 0.3197 + angle_coeff @angle:n-c-nf harmonic 113.600 110.260 # SOURCE4_SOURCE5 15 1.6743 + angle_coeff @angle:ca-cq-na harmonic 86.507 119.500 # SOURCE4_SOURCE5 38 0.8587 + angle_coeff @angle:nb-cq-nb harmonic 110.031 125.790 # SOURCE4_SOURCE5 6 0.6645 + angle_coeff @angle:cd-cx-hc harmonic 47.813 113.930 # SOURCE4_SOURCE5 29 0.6832 + angle_coeff @angle:cf-cy-h2 harmonic 45.874 117.400 # SOURCE4_SOURCE5 21 0.5798 + angle_coeff @angle:cf-cy-n harmonic 94.195 87.940 # SOURCE4_SOURCE5 24 0.2234 + angle_coeff @angle:cf-cy-ss harmonic 60.454 120.540 # SOURCE4_SOURCE5 21 2.1971 + angle_coeff @angle:cd-n2-na harmonic 91.793 109.240 # SOURCE4_SOURCE5 14 1.5712 + angle_coeff @angle:cd-n2-nh harmonic 88.704 118.470 # SOURCE4_SOURCE5 7 1.6660 + angle_coeff @angle:c3-n4-cd harmonic 64.438 111.040 # SOURCE4_SOURCE5 11 1.9847 + angle_coeff @angle:c3-na-cq harmonic 65.414 119.620 # SOURCE4_SOURCE5 10 0.5495 + angle_coeff @angle:ca-na-cq harmonic 67.035 120.860 # SOURCE4_SOURCE5 38 1.4370 + angle_coeff @angle:cd-na-cf harmonic 64.694 126.610 # SOURCE4_SOURCE5 8 0.5158 + angle_coeff @angle:cq-nb-nb harmonic 86.918 120.960 # SOURCE4_SOURCE5 20 0.6372 + angle_coeff @angle:c-n-cf harmonic 63.457 131.380 # SOURCE4_SOURCE5 225 1.7874 + angle_coeff @angle:ca-nc-nd harmonic 92.520 108.340 # SOURCE4_SOURCE5 14 0.2755 + angle_coeff @angle:c2-nf-ch harmonic 70.178 123.230 # SOURCE4_SOURCE5 27 1.1966 + angle_coeff @angle:c-nf-sy harmonic 65.604 116.430 # SOURCE4_SOURCE5 10 2.0084 + angle_coeff @angle:c3-nh-ce harmonic 65.126 120.120 # SOURCE4_SOURCE5 32 2.1639 + angle_coeff @angle:cd-nh-n2 harmonic 85.504 120.090 # SOURCE4_SOURCE5 16 0.9182 + angle_coeff @angle:cd-nh-sy harmonic 62.976 122.520 # SOURCE4_SOURCE5 37 1.3342 + angle_coeff @angle:cf-nh-sy harmonic 65.279 113.390 # SOURCE4_SOURCE5 8 1.1060 + angle_coeff @angle:hn-n-nd harmonic 62.278 115.420 # SOURCE4_SOURCE5 24 0.7584 + angle_coeff @angle:cd-no-o harmonic 87.737 117.490 # SOURCE4_SOURCE5 426 0.5387 + angle_coeff @angle:n3-py-nf harmonic 79.409 108.760 # SOURCE4_SOURCE5 18 1.1434 + angle_coeff @angle:cd-s6-o harmonic 95.603 103.760 # SOURCE4_SOURCE5 15 0.9562 + angle_coeff @angle:cd-sh-hs harmonic 53.591 95.010 # SOURCE4_SOURCE5 15 1.4000 + angle_coeff @angle:c-ss-cd harmonic 75.135 94.890 # SOURCE4_SOURCE5 18 1.2231 + angle_coeff @angle:c3-sx-cd harmonic 73.054 95.180 # SOURCE4_SOURCE5 24 0.6543 + angle_coeff @angle:cd-sx-o harmonic 94.293 104.810 # SOURCE4_SOURCE5 28 1.4279 + angle_coeff @angle:c3-sy-cd harmonic 71.767 101.950 # SOURCE4_SOURCE5 20 1.3784 + angle_coeff @angle:ca-sy-cd harmonic 71.045 105.090 # SOURCE4_SOURCE5 5 0.3628 + angle_coeff @angle:ca-sy-nf harmonic 92.539 103.010 # SOURCE4_SOURCE5 25 2.4137 + angle_coeff @angle:cc-sy-nh harmonic 94.463 97.200 # SOURCE4_SOURCE5 6 0.2429 + angle_coeff @angle:n3-sy-nf harmonic 120.039 101.930 # SOURCE4_SOURCE5 10 1.4898 + angle_coeff @angle:cl-py-ne harmonic 67.181 109.160 # SOURCE5 79 0.9726 + angle_coeff @angle:ce-ce-nh harmonic 85.786 116.410 # SOURCE5 70 1.9262 + angle_coeff @angle:cp-ca-os harmonic 87.894 116.910 # SOURCE5 38 1.2997 + angle_coeff @angle:ca-cc-ca harmonic 65.280 122.940 # SOURCE5 37 2.3284 + angle_coeff @angle:h1-c3-i harmonic 39.280 103.880 # SOURCE5 43 0.8359 + angle_coeff @angle:h4-c2-h4 harmonic 37.559 117.920 # SOURCE5 46 1.0787 + angle_coeff @angle:c-ss-ss harmonic 72.810 97.680 # SOURCE5 29 1.7788 + angle_coeff @angle:f-py-ne harmonic 83.682 108.600 # SOURCE5 47 0.7739 + angle_coeff @angle:ca-nh-ce harmonic 65.017 127.740 # SOURCE5 32 0.9569 + angle_coeff @angle:ce-cx-cx harmonic 64.347 118.620 # SOURCE5 40 1.7472 + angle_coeff @angle:py-ne-py harmonic 111.020 121.410 # SOURCE5 34 1.5196 + angle_coeff @angle:c-cd-ss harmonic 62.961 121.970 # SOURCE5 29 2.1476 + angle_coeff @angle:s-p5-ss harmonic 46.401 116.670 # SOURCE5 27 1.1060 + angle_coeff @angle:cx-c3-nh harmonic 86.752 103.860 # SOURCE5 29 2.2522 + angle_coeff @angle:cc-cc-cl harmonic 72.034 119.990 # SOURCE5 43 1.9574 + angle_coeff @angle:cd-na-cx harmonic 66.440 116.390 # SOURCE5 14 0.5535 + angle_coeff @angle:h1-cy-nh harmonic 59.704 113.860 # SOURCE5 31 0.8499 + angle_coeff @angle:h5-c-os harmonic 63.962 113.090 # SOURCE5 20 0.1826 + angle_coeff @angle:c2-c3-n4 harmonic 81.944 113.640 # SOURCE5 18 2.3563 + angle_coeff @angle:c2-cx-c3 harmonic 65.275 115.480 # SOURCE5 22 1.1986 + angle_coeff @angle:c3-c2-cx harmonic 64.810 117.870 # SOURCE5 20 2.2886 + angle_coeff @angle:br-cx-cx harmonic 62.999 119.040 # SOURCE5 21 0.7114 + angle_coeff @angle:cc-cf-ch harmonic 68.168 122.270 # SOURCE5 30 0.9028 + angle_coeff @angle:c3-c3-sx harmonic 63.092 110.500 # SOURCE5 14 1.4461 + angle_coeff @angle:ca-cy-hc harmonic 46.450 114.530 # SOURCE5 17 1.6221 + angle_coeff @angle:cx-c1-n1 harmonic 74.188 178.250 # SOURCE5 17 0.8798 + angle_coeff @angle:cl-py-cl harmonic 61.568 101.950 # SOURCE5 12 0.7596 + angle_coeff @angle:c2-ce-cx harmonic 66.366 122.740 # SOURCE5 23 1.5745 + angle_coeff @angle:c3-c-cx harmonic 64.715 116.040 # SOURCE5 14 1.1793 + angle_coeff @angle:cf-cc-os harmonic 87.197 123.070 # SOURCE5 15 1.3662 + angle_coeff @angle:cd-cd-cl harmonic 72.034 119.990 # SOURCE5 43 1.9574 + angle_coeff @angle:c3-py-ca harmonic 46.073 107.270 # SOURCE5 20 1.8136 + angle_coeff @angle:c3-c3-py harmonic 80.645 111.570 # SOURCE5 14 1.9142 + angle_coeff @angle:c3-py-s harmonic 46.250 113.850 # SOURCE5 14 0.3847 + angle_coeff @angle:ca-c-cx harmonic 64.997 117.660 # SOURCE5 20 1.5268 + angle_coeff @angle:ce-ce-os harmonic 86.756 115.190 # SOURCE5 15 2.1777 + angle_coeff @angle:c3-n4-cx harmonic 62.636 117.290 # SOURCE5 15 0.3164 + angle_coeff @angle:h4-ce-sy harmonic 42.563 115.000 # SOURCE5 20 1.1588 + angle_coeff @angle:hx-cy-n4 harmonic 58.977 110.620 # SOURCE5 14 1.8211 + angle_coeff @angle:cy-no-o harmonic 84.157 116.830 # SOURCE5 17 1.1181 + angle_coeff @angle:cc-cd-cx harmonic 66.301 124.150 # SOURCE5 10 1.8770 + angle_coeff @angle:ca-nb-na harmonic 87.254 118.780 # SOURCE5 10 0.6408 + angle_coeff @angle:cl-c3-cy harmonic 71.118 111.890 # SOURCE5 12 0.7377 + angle_coeff @angle:f-c2-h4 harmonic 66.183 112.050 # SOURCE5 13 0.7763 + angle_coeff @angle:ca-py-s harmonic 45.997 116.310 # SOURCE5 11 1.2602 + angle_coeff @angle:cl-c3-cx harmonic 71.664 110.760 # SOURCE5 9 1.3315 + angle_coeff @angle:ca-nh-cy harmonic 63.219 126.620 # SOURCE5 12 1.1353 + angle_coeff @angle:cy-cy-no harmonic 79.836 115.430 # SOURCE5 15 1.0848 + angle_coeff @angle:ce-n1-n1 harmonic 77.561 177.620 # SOURCE5 10 0.5740 + angle_coeff @angle:cy-cy-hx harmonic 45.080 115.920 # SOURCE5 9 1.5918 + angle_coeff @angle:ce-n-hn harmonic 48.071 113.830 # SOURCE5 11 1.3642 + angle_coeff @angle:c3-cx-cu harmonic 63.779 120.910 # SOURCE5 11 0.4272 + angle_coeff @angle:cf-cf-ne harmonic 86.585 120.790 # SOURCE5 9 1.8014 + angle_coeff @angle:f-p5-na harmonic 88.711 89.260 # SOURCE5 12 1.2991 + angle_coeff @angle:h4-ce-nh harmonic 62.318 115.580 # SOURCE5 10 0.8050 + angle_coeff @angle:ne-c-s harmonic 82.148 124.230 # SOURCE5 9 1.7990 + angle_coeff @angle:ca-os-py harmonic 83.011 123.310 # SOURCE5 12 0.8994 + angle_coeff @angle:cf-ce-cl harmonic 71.390 121.940 # SOURCE5 20 1.2372 + angle_coeff @angle:cy-cy-n4 harmonic 90.361 89.940 # SOURCE5 10 0.7009 + angle_coeff @angle:na-cc-sh harmonic 79.224 122.950 # SOURCE5 9 1.1542 + angle_coeff @angle:nb-na-o harmonic 113.391 118.130 # SOURCE5 11 0.6838 + angle_coeff @angle:c-cx-n3 harmonic 82.187 116.960 # SOURCE5 11 1.3298 + angle_coeff @angle:cd-cy-hc harmonic 48.302 107.200 # SOURCE5 8 0.5300 + angle_coeff @angle:f-c3-no harmonic 111.081 107.760 # SOURCE5 11 0.3179 + angle_coeff @angle:ce-cd-na harmonic 85.967 124.930 # SOURCE5 9 0.9918 + angle_coeff @angle:cq-cp-cq harmonic 69.705 108.020 # SOURCE5 24 0.5633 + angle_coeff @angle:os-py-s harmonic 59.825 116.220 # SOURCE5 11 0.4580 + angle_coeff @angle:c-c3-cy harmonic 65.476 110.880 # SOURCE5 9 1.4172 + angle_coeff @angle:cy-c2-ha harmonic 45.849 118.590 # SOURCE5 5 1.8406 + angle_coeff @angle:cp-cq-cp harmonic 69.705 108.020 # SOURCE5 24 0.5633 + angle_coeff @angle:cx-cu-cx harmonic 89.228 63.190 # SOURCE5 12 0.2140 + angle_coeff @angle:cu-c2-ha harmonic 50.414 121.490 # SOURCE5 12 0.1524 + angle_coeff @angle:cd-ce-cg harmonic 68.168 122.270 # SOURCE5 30 0.9028 + angle_coeff @angle:cf-ne-ne harmonic 87.949 113.170 # SOURCE5 15 1.6715 + angle_coeff @angle:c3-c2-no harmonic 82.781 115.940 # SOURCE5 9 0.9963 + angle_coeff @angle:f-cy-f harmonic 120.355 108.560 # SOURCE5 9 1.2393 + angle_coeff @angle:c2-cy-hc harmonic 46.979 112.800 # SOURCE5 10 0.5936 + angle_coeff @angle:c3-c2-cy harmonic 64.260 117.990 # SOURCE5 10 1.8958 + angle_coeff @angle:c-ce-h4 harmonic 46.659 118.080 # SOURCE5 8 2.4522 + angle_coeff @angle:cf-cc-n harmonic 86.203 124.200 # SOURCE5 10 0.8706 + angle_coeff @angle:cd-cc-i harmonic 60.056 124.280 # SOURCE5 14 1.7120 + angle_coeff @angle:ce-cf-cl harmonic 71.390 121.940 # SOURCE5 20 1.2372 + angle_coeff @angle:cl-c3-p5 harmonic 92.521 109.520 # SOURCE5 9 0.8307 + angle_coeff @angle:c2-c3-no harmonic 83.742 107.190 # SOURCE5 9 0.5470 + angle_coeff @angle:ce-nf-nf harmonic 87.949 113.170 # SOURCE5 15 1.6715 + angle_coeff @angle:c1-c3-cx harmonic 66.544 112.350 # SOURCE5 11 0.3186 + angle_coeff @angle:ce-c3-h2 harmonic 46.896 112.270 # SOURCE5 9 0.2011 + angle_coeff @angle:na-cd-na harmonic 115.931 106.600 # SOURCE5 10 1.3968 + angle_coeff @angle:cx-cx-n4 harmonic 113.255 60.300 # SOURCE5 10 0.1253 + angle_coeff @angle:c1-cx-hc harmonic 48.408 114.860 # SOURCE5 6 0.1269 + angle_coeff @angle:cg-ca-nb harmonic 87.852 116.870 # SOURCE5 10 0.6088 + angle_coeff @angle:ce-c2-f harmonic 90.032 122.620 # SOURCE5 11 1.4117 + angle_coeff @angle:cp-ca-cq harmonic 70.964 111.520 # SOURCE5 8 0.0849 + angle_coeff @angle:cl-py-nf harmonic 67.181 109.160 # SOURCE5 79 0.9726 + angle_coeff @angle:ca-c3-cy harmonic 65.233 112.320 # SOURCE5 7 0.8064 + angle_coeff @angle:ch-cd-nd harmonic 85.036 123.030 # SOURCE5 7 0.2371 + angle_coeff @angle:h1-cy-ss harmonic 41.667 111.560 # SOURCE5 6 1.1376 + angle_coeff @angle:h5-cc-n2 harmonic 63.976 123.280 # SOURCE5 5 1.2554 + angle_coeff @angle:cc-na-cy harmonic 64.047 126.730 # SOURCE5 13 0.8228 + angle_coeff @angle:c-c3-no harmonic 83.428 106.990 # SOURCE5 8 1.0618 + angle_coeff @angle:c3-py-c3 harmonic 46.116 105.720 # SOURCE5 10 2.4094 + angle_coeff @angle:hx-c3-n3 harmonic 60.702 111.730 # SOURCE5 10 0.1463 + angle_coeff @angle:cf-cf-nh harmonic 85.786 116.410 # SOURCE5 70 1.9262 + angle_coeff @angle:c3-n3-py harmonic 81.527 118.270 # SOURCE5 8 1.5513 + angle_coeff @angle:h5-c2-os harmonic 64.726 110.950 # SOURCE5 9 1.4177 + angle_coeff @angle:cc-c3-ce harmonic 66.308 110.890 # SOURCE5 7 2.0183 + angle_coeff @angle:n4-c3-p5 harmonic 104.054 106.090 # SOURCE5 10 1.7975 + angle_coeff @angle:ne-cd-ss harmonic 79.536 126.000 # SOURCE5 6 1.6775 + angle_coeff @angle:na-cd-ne harmonic 111.251 122.470 # SOURCE5 7 2.4448 + angle_coeff @angle:cl-c3-h3 harmonic 48.652 107.660 # SOURCE5 10 0.1942 + angle_coeff @angle:h5-c-s harmonic 44.037 123.510 # SOURCE5 6 0.5125 + angle_coeff @angle:cf-ce-ss harmonic 63.673 120.950 # SOURCE5 15 1.8784 + angle_coeff @angle:c3-c2-f harmonic 87.663 113.280 # SOURCE5 8 1.0861 + angle_coeff @angle:h4-c2-oh harmonic 64.512 114.610 # SOURCE5 8 1.2250 + angle_coeff @angle:ne-ce-nf harmonic 108.272 127.960 # SOURCE5 10 1.2321 + angle_coeff @angle:cc-n-cd harmonic 67.143 121.050 # SOURCE5 7 0.3580 + angle_coeff @angle:f-py-f harmonic 90.389 97.510 # SOURCE5 5 0.2281 + angle_coeff @angle:n-cc-os harmonic 110.414 119.020 # SOURCE5 8 1.4066 + angle_coeff @angle:cq-cp-nb harmonic 85.943 120.010 # SOURCE5 14 1.1266 + angle_coeff @angle:c-c-s harmonic 64.027 121.310 # SOURCE5 8 0.9033 + angle_coeff @angle:cf-ce-os harmonic 88.396 120.230 # SOURCE5 8 2.3122 + angle_coeff @angle:br-ce-c2 harmonic 64.169 120.520 # SOURCE5 8 0.4148 + angle_coeff @angle:cp-nb-na harmonic 87.511 118.110 # SOURCE5 5 0.5760 + angle_coeff @angle:n-s6-oh harmonic 123.280 97.300 # SOURCE5 8 0.9381 + angle_coeff @angle:cd-c3-h2 harmonic 47.679 110.470 # SOURCE5 12 1.1111 + angle_coeff @angle:nb-ca-sy harmonic 81.256 115.730 # SOURCE5 6 0.4033 + angle_coeff @angle:na-sy-o harmonic 122.952 105.300 # SOURCE5 5 1.0811 + angle_coeff @angle:hx-cx-hx harmonic 37.969 115.770 # SOURCE5 9 0.0901 + angle_coeff @angle:cd-cf-ne harmonic 86.147 122.390 # SOURCE5 7 1.4919 + angle_coeff @angle:h5-c-oh harmonic 65.262 109.490 # SOURCE5 7 0.3600 + angle_coeff @angle:cy-n-cy harmonic 71.371 94.550 # SOURCE5 5 0.6286 + angle_coeff @angle:br-c3-no harmonic 81.143 106.960 # SOURCE5 6 2.2092 + angle_coeff @angle:c2-ss-s4 harmonic 73.233 92.420 # SOURCE5 8 0.4009 + angle_coeff @angle:c3-nh-o harmonic 85.477 117.530 # SOURCE5 7 1.0041 + angle_coeff @angle:br-cc-ss harmonic 65.672 120.060 # SOURCE5 6 0.2609 + angle_coeff @angle:c-ce-ss harmonic 64.495 113.230 # SOURCE5 6 1.9344 + angle_coeff @angle:c3-n-n3 harmonic 82.135 117.560 # SOURCE5 6 2.4546 + angle_coeff @angle:h5-ca-na harmonic 62.521 115.800 # SOURCE5 8 0.4738 + angle_coeff @angle:n2-nh-oh harmonic 106.301 117.890 # SOURCE5 6 0.2008 + angle_coeff @angle:c2-c3-p5 harmonic 80.813 112.220 # SOURCE5 6 0.6523 + angle_coeff @angle:c3-cx-nh harmonic 82.121 116.580 # SOURCE5 7 1.1795 + angle_coeff @angle:c2-cc-ss harmonic 62.687 127.480 # SOURCE5 6 0.3389 + angle_coeff @angle:c-ca-na harmonic 84.333 117.810 # SOURCE5 7 2.2477 + angle_coeff @angle:cl-c2-n2 harmonic 91.772 121.450 # SOURCE5 8 0.8251 + angle_coeff @angle:n2-s4-ne harmonic 122.203 104.290 # SOURCE5 8 0.9503 + angle_coeff @angle:nc-c-s harmonic 82.136 124.470 # SOURCE5 7 1.3793 + angle_coeff @angle:o-sy-ss harmonic 85.092 107.590 # SOURCE5 7 2.0694 + angle_coeff @angle:c2-ce-ss harmonic 62.956 123.860 # SOURCE5 5 1.0553 + angle_coeff @angle:c3-cx-ca harmonic 64.734 117.010 # SOURCE5 6 1.1320 + angle_coeff @angle:cc-cc-nf harmonic 87.342 121.680 # SOURCE5 7 1.9093 + angle_coeff @angle:ca-nd-cd harmonic 73.420 104.240 # SOURCE5 8 0.2625 + angle_coeff @angle:cc-n2-oh harmonic 89.258 113.250 # SOURCE5 7 1.6484 + angle_coeff @angle:ca-os-sy harmonic 63.798 118.010 # SOURCE5 8 2.0392 + angle_coeff @angle:hx-c3-p5 harmonic 54.750 107.590 # SOURCE5 7 1.8329 + angle_coeff @angle:ca-ce-n harmonic 83.340 118.990 # SOURCE5 8 0.3821 + angle_coeff @angle:h4-ce-sx harmonic 41.742 115.270 # SOURCE5 5 0.1053 + angle_coeff @angle:c3-ce-ne harmonic 83.806 116.230 # SOURCE5 5 1.2988 + angle_coeff @angle:c1-n1-ce harmonic 61.729 176.870 # SOURCE5 7 0.6686 + angle_coeff @angle:c3-n2-cd harmonic 67.858 117.010 # SOURCE5 6 1.8279 + angle_coeff @angle:cc-c3-h2 harmonic 47.679 110.470 # SOURCE5 12 1.1111 + angle_coeff @angle:ca-ce-cg harmonic 67.208 116.470 # SOURCE5 5 1.0847 + angle_coeff @angle:c2-cc-na harmonic 86.738 123.270 # SOURCE5 6 1.9888 + angle_coeff @angle:ca-c3-s4 harmonic 63.907 109.520 # SOURCE5 7 1.3239 + angle_coeff @angle:n2-cf-nf harmonic 111.801 120.690 # SOURCE5 6 1.4522 + angle_coeff @angle:ce-cf-ss harmonic 63.673 120.950 # SOURCE5 15 1.8784 + angle_coeff @angle:c3-cx-ss harmonic 62.514 114.160 # SOURCE5 7 0.1562 + angle_coeff @angle:nh-ce-nh harmonic 108.620 119.710 # SOURCE5 6 0.4946 + angle_coeff @angle:cd-c-ne harmonic 87.008 112.220 # SOURCE5 6 0.1806 + angle_coeff @angle:na-c3-ss harmonic 82.873 103.150 # SOURCE5 8 0.3361 + angle_coeff @angle:cf-cf-os harmonic 86.756 115.190 # SOURCE5 15 2.1777 + angle_coeff @angle:cx-c3-h2 harmonic 46.468 114.010 # SOURCE5 8 0.8649 + angle_coeff @angle:cv-ss-cy harmonic 79.244 82.620 # SOURCE5 8 0.2654 + angle_coeff @angle:ss-cy-ss harmonic 68.296 95.040 # SOURCE5 6 0.9436 + angle_coeff @angle:ce-cx-os harmonic 82.835 117.210 # SOURCE5 6 1.3466 + angle_coeff @angle:nb-ca-ne harmonic 109.027 121.410 # SOURCE5 6 1.6965 + angle_coeff @angle:br-ca-nb harmonic 81.701 116.350 # SOURCE5 5 0.4508 + angle_coeff @angle:c3-nh-os harmonic 84.400 110.370 # SOURCE5 6 2.4123 + angle_coeff @angle:c2-nh-p5 harmonic 81.068 125.900 # SOURCE5 6 1.8594 + angle_coeff @angle:br-ca-cp harmonic 63.564 121.390 # SOURCE5 7 0.3403 + angle_coeff @angle:cc-ce-cc harmonic 67.224 116.170 # SOURCE5 6 0.4089 + angle_coeff @angle:c3-nh-s6 harmonic 63.928 116.490 # SOURCE5 6 0.5375 + angle_coeff @angle:cx-c3-na harmonic 82.551 114.780 # SOURCE5 7 1.7481 + angle_coeff @angle:ca-os-p3 harmonic 85.566 110.460 # SOURCE5 5 0.0025 + angle_coeff @angle:ce-cf-sy harmonic 62.892 123.190 # SOURCE5 5 0.3760 + angle_coeff @angle:ca-n2-n1 harmonic 92.483 118.480 # SOURCE5 5 0.1464 + angle_coeff @angle:cd-cd-no harmonic 82.299 125.950 # SOURCE5 5 2.2787 + angle_coeff @angle:na-n2-os harmonic 113.058 104.340 # SOURCE5 6 0.3185 + angle_coeff @angle:ce-c3-f harmonic 88.332 110.310 # SOURCE5 6 0.9204 + angle_coeff @angle:cx-cc-na harmonic 81.840 127.210 # SOURCE5 7 2.0873 + angle_coeff @angle:n-n2-na harmonic 113.870 106.040 # SOURCE5 6 0.3975 + angle_coeff @angle:c3-cf-cc harmonic 67.117 117.430 # SOURCE5 5 2.0116 + angle_coeff @angle:ca-na-cy harmonic 63.636 128.060 # SOURCE5 7 0.2603 + angle_coeff @angle:h1-c3-py harmonic 54.323 109.380 # SOURCE5 7 0.4767 + angle_coeff @angle:cy-s6-cy harmonic 75.496 86.770 # SOURCE5 5 1.5405 + angle_coeff @angle:ce-ce-s4 harmonic 63.624 119.120 # SOURCE5 6 0.0093 + angle_coeff @angle:c3-p3-cy harmonic 45.442 103.850 # SOURCE5 6 0.6245 + angle_coeff @angle:h2-cx-os harmonic 60.942 114.700 # SOURCE5 7 1.4166 + angle_coeff @angle:c-c-ce harmonic 64.646 115.440 # SOURCE5 5 1.0373 + angle_coeff @angle:ce-cy-h1 harmonic 46.242 115.490 # SOURCE5 5 0.2559 + angle_coeff @angle:cx-c3-ss harmonic 64.879 105.420 # SOURCE5 7 0.4078 + angle_coeff @angle:cg-ce-ss harmonic 63.731 118.190 # SOURCE5 5 1.0760 + angle_coeff @angle:br-cy-cy harmonic 61.847 119.270 # SOURCE5 6 1.4624 + angle_coeff @angle:c-cy-cl harmonic 71.094 112.180 # SOURCE5 5 2.4165 + angle_coeff @angle:c-cx-n harmonic 81.704 120.510 # SOURCE5 7 1.7811 + angle_coeff @angle:br-c3-f harmonic 82.493 109.620 # SOURCE5 7 0.6251 + angle_coeff @angle:c3-n4-cy harmonic 63.514 112.130 # SOURCE5 5 0.7180 + angle_coeff @angle:ce-cv-ss harmonic 61.912 130.090 # SOURCE5 7 2.1973 + angle_coeff @angle:cc-cd-i harmonic 60.200 124.280 # SOURCE5 14 1.7120 + angle_coeff @angle:c2-ss-ca harmonic 73.005 102.780 # SOURCE5 5 0.7426 + angle_coeff @angle:c-cx-ce harmonic 64.969 116.840 # SOURCE5 7 1.2393 + angle_coeff @angle:cy-nh-cy harmonic 71.537 93.310 # SOURCE5 6 0.3047 + angle_coeff @angle:cx-c-h4 harmonic 46.665 115.380 # SOURCE5 7 0.1819 + angle_coeff @angle:c-n4-c3 harmonic 63.969 108.760 # SOURCE5 7 1.5097 + angle_coeff @angle:f-cy-py harmonic 99.595 113.190 # SOURCE5 8 0.9744 + angle_coeff @angle:n2-c3-ss harmonic 80.436 109.390 # SOURCE5 5 1.4343 + angle_coeff @angle:c3-ss-cf harmonic 71.418 101.280 # SOURCE5 6 2.4411 + angle_coeff @angle:ce-cy-hc harmonic 46.374 114.840 # SOURCE5 5 0.4991 + angle_coeff @angle:br-cc-nc harmonic 82.466 116.250 # SOURCE5 5 0.0824 + angle_coeff @angle:h3-c3-n harmonic 61.280 109.880 # SOURCE5 6 0.7497 + angle_coeff @angle:ca-ne-cd harmonic 67.557 123.670 # SOURCE5 5 2.0742 + angle_coeff @angle:cx-n-cy harmonic 64.984 116.210 # SOURCE5 6 0.4758 + angle_coeff @angle:cl-c3-s4 harmonic 71.477 111.990 # SOURCE5 6 1.5116 + angle_coeff @angle:cp-cq-nb harmonic 85.943 120.010 # SOURCE5 14 1.1266 + angle_coeff @angle:cc-cd-o harmonic 86.659 136.060 # SOURCE5 5 0.5251 + angle_coeff @angle:hx-cy-hx harmonic 38.598 110.800 # SOURCE5 5 0.4155 + angle_coeff @angle:cc-na-sy harmonic 61.877 125.170 # SOURCE5 5 1.1548 + angle_coeff @angle:h1-cy-na harmonic 62.857 106.380 # SOURCE5 5 0.0918 + angle_coeff @angle:h4-cf-sy harmonic 42.563 115.000 # SOURCE5 20 1.1588 + angle_coeff @angle:c-p5-c3 harmonic 44.432 111.280 # SOURCE5 6 2.1227 + angle_coeff @angle:ca-c-nc harmonic 84.546 117.030 # SOURCE5 5 0.2959 + angle_coeff @angle:c3-os-sy harmonic 63.872 115.050 # SOURCE5 5 0.9975 + angle_coeff @angle:cd-ne-sy harmonic 65.441 120.780 # SOURCE5 5 1.2762 + angle_coeff @angle:cx-ca-nb harmonic 85.768 116.900 # SOURCE5 5 0.8439 + angle_coeff @angle:nc-ss-ss harmonic 93.760 97.440 # SOURCE5 6 0.0880 + angle_coeff @angle:hp-p5-os harmonic 45.642 103.080 # SOURCE5 5 0.8064 + angle_coeff @angle:ca-n-oh harmonic 84.294 115.620 # SOURCE5 5 1.0474 + angle_coeff @angle:c3-s6-ne harmonic 91.348 108.190 # SOURCE5 5 0.2914 + angle_coeff @angle:c1-cx-h1 harmonic 48.407 114.800 # SOURCE5 5 0.4789 + angle_coeff @angle:na-c3-oh harmonic 109.816 108.590 # SOURCE5 6 1.4542 + angle_coeff @angle:n-nc-nd harmonic 109.773 119.880 # SOURCE5 5 0.1982 + angle_coeff @angle:c3-na-nb harmonic 85.173 113.140 # SOURCE5 5 0.4557 + angle_coeff @angle:ne-c-os harmonic 113.522 112.010 # SOURCE5 5 1.9012 + angle_coeff @angle:br-ce-ce harmonic 64.975 115.220 # SOURCE5 6 0.2328 + angle_coeff @angle:cc-c2-oh harmonic 91.119 115.180 # SOURCE5 6 0.1517 + angle_coeff @angle:c1-cx-os harmonic 84.507 117.430 # SOURCE5 5 0.5408 + angle_coeff @angle:nc-cc-os harmonic 109.642 121.720 # SOURCE5 5 2.3919 + angle_coeff @angle:br-ce-cf harmonic 63.865 121.600 # SOURCE5 5 1.8246 + angle_coeff @angle:cy-c3-f harmonic 87.269 111.480 # SOURCE5 5 0.6981 + angle_coeff @angle:h5-ce-ne harmonic 62.727 113.650 # SOURCE5 5 0.5892 + angle_coeff @angle:n3-py-n3 harmonic 78.976 104.560 # SOURCE5 5 0.5659 + angle_coeff @angle:br-cc-ca harmonic 62.532 126.640 # SOURCE5 5 0.3204 + angle_coeff @angle:f-c3-na harmonic 113.041 110.410 # SOURCE5 5 0.7067 + angle_coeff @angle:cc-c3-s4 harmonic 63.350 112.000 # SOURCE5 5 0.1216 + angle_coeff @angle:ce-cf-sx harmonic 64.738 112.970 # SOURCE5 5 1.7021 + angle_coeff @angle:cc-cc-i harmonic 59.680 125.790 # SOURCE5 5 1.4784 + angle_coeff @angle:c-cg-ch harmonic 58.652 176.690 # SOURCE5 5 0.2913 + angle_coeff @angle:ce-c3-hx harmonic 47.212 110.880 # SOURCE5 5 0.3335 + angle_coeff @angle:cd-na-cy harmonic 64.047 126.730 # SOURCE5 13 0.8228 + angle_coeff @angle:br-c3-c2 harmonic 63.737 111.170 # SOURCE5 5 1.2445 + angle_coeff @angle:ce-ce-cg harmonic 68.210 114.640 # SOURCE5 5 0.4759 + angle_coeff @angle:cl-cd-nd harmonic 90.599 121.290 # SOURCE5 5 0.8123 + angle_coeff @angle:n-ca-na harmonic 109.145 117.170 # SOURCE5 5 0.3934 + angle_coeff @angle:cx-cd-nd harmonic 83.980 121.600 # SOURCE5 5 0.1341 + angle_coeff @angle:cl-p5-os harmonic 69.550 104.530 # SOURCE5 5 0.1303 + angle_coeff @angle:cx-ss-cy harmonic 73.867 91.640 # SOURCE5 5 0.0761 + angle_coeff @angle:cc-cg-ch harmonic 59.342 177.060 # SOURCE5 5 0.7516 + angle_coeff @angle:cc-sy-oh harmonic 92.772 104.120 # SOURCE5 5 0.3761 + angle_coeff @angle:cq-ca-os harmonic 87.894 116.910 # SOURCE5 38 1.2997 + angle_coeff @angle:ca-cd-ca harmonic 65.280 122.940 # SOURCE5 37 2.3284 + angle_coeff @angle:f-py-nf harmonic 83.682 108.600 # SOURCE5 47 0.7739 + angle_coeff @angle:ca-nh-cf harmonic 65.017 127.740 # SOURCE5 32 0.9569 + angle_coeff @angle:cf-cx-cx harmonic 64.347 118.620 # SOURCE5 40 1.7472 + angle_coeff @angle:py-nf-py harmonic 111.020 121.410 # SOURCE5 34 1.5196 + angle_coeff @angle:c-cc-ss harmonic 62.961 121.970 # SOURCE5 29 2.1476 + angle_coeff @angle:cc-na-cx harmonic 66.440 116.390 # SOURCE5 14 0.5535 + angle_coeff @angle:c2-cf-cx harmonic 66.366 122.740 # SOURCE5 23 1.5745 + angle_coeff @angle:ce-cd-os harmonic 87.197 123.070 # SOURCE5 15 1.3662 + angle_coeff @angle:cd-cc-cx harmonic 66.301 124.150 # SOURCE5 10 1.8770 + angle_coeff @angle:cf-n1-n1 harmonic 77.561 177.620 # SOURCE5 10 0.5740 + angle_coeff @angle:cf-n-hn harmonic 48.071 113.830 # SOURCE5 11 1.3642 + angle_coeff @angle:ce-ce-nf harmonic 86.585 120.790 # SOURCE5 9 1.8014 + angle_coeff @angle:cf-no-o harmonic 86.024 118.220 # SOURCE5 11 0.7792 + angle_coeff @angle:h4-cf-nh harmonic 62.318 115.580 # SOURCE5 10 0.8050 + angle_coeff @angle:nf-c-s harmonic 82.148 124.230 # SOURCE5 9 1.7990 + angle_coeff @angle:na-cd-sh harmonic 79.224 122.950 # SOURCE5 9 1.1542 + angle_coeff @angle:cc-cy-hc harmonic 48.302 107.200 # SOURCE5 8 0.5300 + angle_coeff @angle:cf-cc-na harmonic 85.967 124.930 # SOURCE5 9 0.9918 + angle_coeff @angle:c-cf-h4 harmonic 46.659 118.080 # SOURCE5 8 2.4522 + angle_coeff @angle:ce-cd-n harmonic 86.203 124.200 # SOURCE5 10 0.8706 + angle_coeff @angle:cf-c3-h2 harmonic 46.902 112.270 # SOURCE5 9 0.2011 + angle_coeff @angle:na-cc-na harmonic 115.931 106.600 # SOURCE5 10 1.3968 + angle_coeff @angle:ch-ca-nb harmonic 87.852 116.870 # SOURCE5 10 0.6088 + angle_coeff @angle:cf-c2-f harmonic 90.032 122.620 # SOURCE5 11 1.4117 + angle_coeff @angle:cg-cc-nc harmonic 85.036 123.030 # SOURCE5 7 0.2371 + angle_coeff @angle:h5-cd-n2 harmonic 63.978 123.280 # SOURCE5 5 1.2554 + angle_coeff @angle:cd-c3-cf harmonic 66.313 110.890 # SOURCE5 7 2.0183 + angle_coeff @angle:nf-cc-ss harmonic 79.536 126.000 # SOURCE5 6 1.6775 + angle_coeff @angle:na-cc-nf harmonic 111.251 122.470 # SOURCE5 7 2.4448 + angle_coeff @angle:nf-cf-ne harmonic 108.272 127.960 # SOURCE5 10 1.2321 + angle_coeff @angle:n-cd-os harmonic 110.414 119.020 # SOURCE5 8 1.4066 + angle_coeff @angle:ce-cf-os harmonic 88.396 120.230 # SOURCE5 8 2.3122 + angle_coeff @angle:br-cf-c2 harmonic 64.169 120.520 # SOURCE5 8 0.4148 + angle_coeff @angle:cq-nb-na harmonic 87.511 118.110 # SOURCE5 5 0.5760 + angle_coeff @angle:cc-ce-nf harmonic 86.147 122.390 # SOURCE5 7 1.4919 + angle_coeff @angle:cf-s4-ss harmonic 74.492 88.650 # SOURCE5 8 0.4156 + angle_coeff @angle:br-cd-ss harmonic 65.672 120.060 # SOURCE5 6 0.2609 + angle_coeff @angle:c-cf-ss harmonic 64.495 113.230 # SOURCE5 6 1.9344 + angle_coeff @angle:c2-cd-ss harmonic 62.687 127.480 # SOURCE5 6 0.3389 + angle_coeff @angle:n2-s4-nf harmonic 122.203 104.290 # SOURCE5 8 0.9503 + angle_coeff @angle:nd-c-s harmonic 82.136 124.470 # SOURCE5 7 1.3793 + angle_coeff @angle:c2-cf-ss harmonic 62.956 123.860 # SOURCE5 5 1.0553 + angle_coeff @angle:cd-cd-ne harmonic 87.342 121.680 # SOURCE5 7 1.9093 + angle_coeff @angle:ca-nc-cc harmonic 73.420 104.240 # SOURCE5 8 0.2625 + angle_coeff @angle:cd-n2-oh harmonic 89.258 113.250 # SOURCE5 7 1.6484 + angle_coeff @angle:ca-cf-n harmonic 83.340 118.990 # SOURCE5 8 0.3821 + angle_coeff @angle:h4-cf-sx harmonic 41.742 115.270 # SOURCE5 5 0.1053 + angle_coeff @angle:c3-cf-nf harmonic 83.812 116.230 # SOURCE5 5 1.2988 + angle_coeff @angle:c1-n1-cf harmonic 61.729 176.870 # SOURCE5 7 0.6686 + angle_coeff @angle:c3-n2-cc harmonic 67.858 117.010 # SOURCE5 6 1.8279 + angle_coeff @angle:ca-cf-ch harmonic 67.208 116.470 # SOURCE5 5 1.0847 + angle_coeff @angle:c2-cd-na harmonic 86.738 123.270 # SOURCE5 6 1.9888 + angle_coeff @angle:n2-ce-ne harmonic 111.801 120.690 # SOURCE5 6 1.4522 + angle_coeff @angle:nh-cf-nh harmonic 108.620 119.710 # SOURCE5 6 0.4946 + angle_coeff @angle:cc-c-nf harmonic 87.008 112.220 # SOURCE5 6 0.1806 + angle_coeff @angle:cf-cx-os harmonic 82.835 117.210 # SOURCE5 6 1.3466 + angle_coeff @angle:nb-ca-nf harmonic 109.027 121.410 # SOURCE5 6 1.6965 + angle_coeff @angle:br-ca-cq harmonic 63.564 121.390 # SOURCE5 7 0.3403 + angle_coeff @angle:cd-cf-cd harmonic 67.224 116.170 # SOURCE5 6 0.4089 + angle_coeff @angle:cf-ce-sy harmonic 62.892 123.190 # SOURCE5 5 0.3760 + angle_coeff @angle:cc-cc-no harmonic 82.299 125.950 # SOURCE5 5 2.2787 + angle_coeff @angle:cf-c3-f harmonic 88.340 110.310 # SOURCE5 6 0.9204 + angle_coeff @angle:cx-cd-na harmonic 81.840 127.210 # SOURCE5 7 2.0873 + angle_coeff @angle:c3-ce-cd harmonic 67.111 117.430 # SOURCE5 5 2.0116 + angle_coeff @angle:cf-cf-s4 harmonic 63.624 119.120 # SOURCE5 6 0.0093 + angle_coeff @angle:c-c-cf harmonic 64.646 115.440 # SOURCE5 5 1.0373 + angle_coeff @angle:cf-cy-h1 harmonic 46.242 115.490 # SOURCE5 5 0.2559 + angle_coeff @angle:ch-cf-ss harmonic 63.731 118.190 # SOURCE5 5 1.0760 + angle_coeff @angle:cf-cv-ss harmonic 61.912 130.090 # SOURCE5 7 2.1973 + angle_coeff @angle:c-cx-cf harmonic 64.969 116.840 # SOURCE5 7 1.2393 + angle_coeff @angle:c3-ss-ce harmonic 71.418 101.280 # SOURCE5 6 2.4411 + angle_coeff @angle:cf-cy-hc harmonic 46.374 114.840 # SOURCE5 5 0.4991 + angle_coeff @angle:br-cd-nd harmonic 82.466 116.250 # SOURCE5 5 0.0824 + angle_coeff @angle:ca-nf-cc harmonic 67.557 123.670 # SOURCE5 5 2.0742 + angle_coeff @angle:cd-cc-o harmonic 86.659 136.060 # SOURCE5 5 0.5251 + angle_coeff @angle:cd-na-sy harmonic 61.877 125.170 # SOURCE5 5 1.1548 + angle_coeff @angle:ca-c-nd harmonic 84.546 117.030 # SOURCE5 5 0.2959 + angle_coeff @angle:cc-nf-sy harmonic 65.441 120.780 # SOURCE5 5 1.2762 + angle_coeff @angle:nd-ss-ss harmonic 93.760 97.440 # SOURCE5 6 0.0880 + angle_coeff @angle:c3-s6-nf harmonic 91.348 108.190 # SOURCE5 5 0.2914 + angle_coeff @angle:n-nd-nc harmonic 109.773 119.880 # SOURCE5 5 0.1982 + angle_coeff @angle:nf-c-os harmonic 113.522 112.010 # SOURCE5 5 1.9012 + angle_coeff @angle:br-cf-cf harmonic 64.975 115.220 # SOURCE5 6 0.2328 + angle_coeff @angle:cd-c2-oh harmonic 91.119 115.180 # SOURCE5 6 0.1517 + angle_coeff @angle:nd-cd-os harmonic 109.642 121.720 # SOURCE5 5 2.3919 + angle_coeff @angle:br-cf-ce harmonic 63.865 121.600 # SOURCE5 5 1.8246 + angle_coeff @angle:h5-cf-nf harmonic 62.727 113.650 # SOURCE5 5 0.5892 + angle_coeff @angle:br-cd-ca harmonic 62.532 126.640 # SOURCE5 5 0.3204 + angle_coeff @angle:cd-c3-s4 harmonic 63.350 112.000 # SOURCE5 5 0.1216 + angle_coeff @angle:cf-ce-sx harmonic 64.738 112.970 # SOURCE5 5 1.7021 + angle_coeff @angle:cd-cd-i harmonic 59.818 125.790 # SOURCE5 5 1.4784 + angle_coeff @angle:c-ch-cg harmonic 58.652 176.690 # SOURCE5 5 0.2913 + angle_coeff @angle:cf-c3-hx harmonic 47.217 110.880 # SOURCE5 5 0.3335 + angle_coeff @angle:cf-cf-ch harmonic 68.210 114.640 # SOURCE5 5 0.4759 + angle_coeff @angle:cl-cc-nc harmonic 90.599 121.290 # SOURCE5 5 0.8123 + angle_coeff @angle:cx-cc-nc harmonic 83.980 121.600 # SOURCE5 5 0.1341 + angle_coeff @angle:cd-ch-cg harmonic 59.342 177.060 # SOURCE5 5 0.7516 + angle_coeff @angle:cd-sy-oh harmonic 92.772 104.120 # SOURCE5 5 0.3761 + } # (end of angle_coeffs) + + write_once("Data Angles By Type") { + @angle:hw-ow-hw @atom:hw @atom:ow @atom:hw + @angle:hw-hw-ow @atom:hw @atom:hw @atom:ow + @angle:br-c1-br @atom:br @atom:c1 @atom:br + @angle:br-c1-c1 @atom:br @atom:c1 @atom:c1 + @angle:c1-c1-c1 @atom:c1 @atom:c1 @atom:c1 + @angle:c1-c1-c2 @atom:c1 @atom:c1 @atom:c2 + @angle:c1-c1-c3 @atom:c1 @atom:c1 @atom:c3 + @angle:c1-c1-ca @atom:c1 @atom:c1 @atom:ca + @angle:c1-c1-cl @atom:c1 @atom:c1 @atom:cl + @angle:c1-c1-f @atom:c1 @atom:c1 @atom:f + @angle:c1-c1-ha @atom:c1 @atom:c1 @atom:ha + @angle:c1-c1-hc @atom:c1 @atom:c1 @atom:hc + @angle:c1-c1-i @atom:c1 @atom:c1 @atom:i + @angle:c1-c1-n1 @atom:c1 @atom:c1 @atom:n1 + @angle:c1-c1-n2 @atom:c1 @atom:c1 @atom:n2 + @angle:c1-c1-n3 @atom:c1 @atom:c1 @atom:n3 + @angle:c1-c1-n4 @atom:c1 @atom:c1 @atom:n4 + @angle:c1-c1-n @atom:c1 @atom:c1 @atom:n + @angle:c1-c1-na @atom:c1 @atom:c1 @atom:na + @angle:c1-c1-nh @atom:c1 @atom:c1 @atom:nh + @angle:c1-c1-no @atom:c1 @atom:c1 @atom:no + @angle:c1-c1-o @atom:c1 @atom:c1 @atom:o + @angle:c1-c1-oh @atom:c1 @atom:c1 @atom:oh + @angle:c1-c1-os @atom:c1 @atom:c1 @atom:os + @angle:c1-c1-p2 @atom:c1 @atom:c1 @atom:p2 + @angle:c1-c1-p3 @atom:c1 @atom:c1 @atom:p3 + @angle:c1-c1-p4 @atom:c1 @atom:c1 @atom:p4 + @angle:c1-c1-p5 @atom:c1 @atom:c1 @atom:p5 + @angle:c1-c1-s4 @atom:c1 @atom:c1 @atom:s4 + @angle:c1-c1-s6 @atom:c1 @atom:c1 @atom:s6 + @angle:c1-c1-s @atom:c1 @atom:c1 @atom:s + @angle:c1-c1-sh @atom:c1 @atom:c1 @atom:sh + @angle:c1-c1-ss @atom:c1 @atom:c1 @atom:ss + @angle:c2-c1-c2 @atom:c2 @atom:c1 @atom:c2 + @angle:c2-c1-ce @atom:c2 @atom:c1 @atom:ce + @angle:c2-c1-n1 @atom:c2 @atom:c1 @atom:n1 + @angle:c2-c1-o @atom:c2 @atom:c1 @atom:o + @angle:c2-c1-s2 @atom:c2 @atom:c1 @atom:s2 + @angle:c3-c1-c3 @atom:c3 @atom:c1 @atom:c3 + @angle:c3-c1-cg @atom:c3 @atom:c1 @atom:cg + @angle:c3-c1-n1 @atom:c3 @atom:c1 @atom:n1 + @angle:ca-c1-ca @atom:ca @atom:c1 @atom:ca + @angle:c-c1-c1 @atom:c @atom:c1 @atom:c1 + @angle:cg-c1-ha @atom:cg @atom:c1 @atom:ha + @angle:ch-c1-ha @atom:ch @atom:c1 @atom:ha + @angle:cl-c1-cl @atom:cl @atom:c1 @atom:cl + @angle:f-c1-f @atom:f @atom:c1 @atom:f + @angle:i-c1-i @atom:i @atom:c1 @atom:i + @angle:n1-c1-n1 @atom:n1 @atom:c1 @atom:n1 + @angle:n1-c1-n3 @atom:n1 @atom:c1 @atom:n3 + @angle:n1-c1-nh @atom:n1 @atom:c1 @atom:nh + @angle:n1-c1-os @atom:n1 @atom:c1 @atom:os + @angle:n1-c1-p3 @atom:n1 @atom:c1 @atom:p3 + @angle:n1-c1-ss @atom:n1 @atom:c1 @atom:ss + @angle:n2-c1-n2 @atom:n2 @atom:c1 @atom:n2 + @angle:n2-c1-o @atom:n2 @atom:c1 @atom:o + @angle:n2-c1-s @atom:n2 @atom:c1 @atom:s + @angle:n3-c1-n3 @atom:n3 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@atom:cx + @angle:ce-cd-os @atom:ce @atom:cd @atom:os + @angle:cd-cc-cx @atom:cd @atom:cc @atom:cx + @angle:cf-n1-n1 @atom:cf @atom:n1 @atom:n1 + @angle:cf-n-hn @atom:cf @atom:n @atom:hn + @angle:ce-ce-nf @atom:ce @atom:ce @atom:nf + @angle:cf-no-o @atom:cf @atom:no @atom:o + @angle:h4-cf-nh @atom:h4 @atom:cf @atom:nh + @angle:nf-c-s @atom:nf @atom:c @atom:s + @angle:na-cd-sh @atom:na @atom:cd @atom:sh + @angle:cc-cy-hc @atom:cc @atom:cy @atom:hc + @angle:cf-cc-na @atom:cf @atom:cc @atom:na + @angle:c-cf-h4 @atom:c @atom:cf @atom:h4 + @angle:ce-cd-n @atom:ce @atom:cd @atom:n + @angle:cf-c3-h2 @atom:cf @atom:c3 @atom:h2 + @angle:na-cc-na @atom:na @atom:cc @atom:na + @angle:ch-ca-nb @atom:ch @atom:ca @atom:nb + @angle:cf-c2-f @atom:cf @atom:c2 @atom:f + @angle:cg-cc-nc @atom:cg @atom:cc @atom:nc + @angle:h5-cd-n2 @atom:h5 @atom:cd @atom:n2 + @angle:cd-c3-cf @atom:cd @atom:c3 @atom:cf + @angle:nf-cc-ss @atom:nf @atom:cc @atom:ss + @angle:na-cc-nf @atom:na @atom:cc @atom:nf + @angle:nf-cf-ne @atom:nf @atom:cf @atom:ne + @angle:n-cd-os @atom:n @atom:cd @atom:os + @angle:ce-cf-os @atom:ce @atom:cf @atom:os + @angle:br-cf-c2 @atom:br @atom:cf @atom:c2 + @angle:cq-nb-na @atom:cq @atom:nb @atom:na + @angle:cc-ce-nf @atom:cc @atom:ce @atom:nf + @angle:cf-s4-ss @atom:cf @atom:s4 @atom:ss + @angle:br-cd-ss @atom:br @atom:cd @atom:ss + @angle:c-cf-ss @atom:c @atom:cf @atom:ss + @angle:c2-cd-ss @atom:c2 @atom:cd @atom:ss + @angle:n2-s4-nf @atom:n2 @atom:s4 @atom:nf + @angle:nd-c-s @atom:nd @atom:c @atom:s + @angle:c2-cf-ss @atom:c2 @atom:cf @atom:ss + @angle:cd-cd-ne @atom:cd @atom:cd @atom:ne + @angle:ca-nc-cc @atom:ca @atom:nc @atom:cc + @angle:cd-n2-oh @atom:cd @atom:n2 @atom:oh + @angle:ca-cf-n @atom:ca @atom:cf @atom:n + @angle:h4-cf-sx @atom:h4 @atom:cf @atom:sx + @angle:c3-cf-nf @atom:c3 @atom:cf @atom:nf + @angle:c1-n1-cf @atom:c1 @atom:n1 @atom:cf + @angle:c3-n2-cc @atom:c3 @atom:n2 @atom:cc + @angle:ca-cf-ch @atom:ca @atom:cf @atom:ch + @angle:c2-cd-na @atom:c2 @atom:cd @atom:na + @angle:n2-ce-ne @atom:n2 @atom:ce @atom:ne + @angle:nh-cf-nh @atom:nh @atom:cf @atom:nh + @angle:cc-c-nf @atom:cc @atom:c @atom:nf + @angle:cf-cx-os @atom:cf @atom:cx @atom:os + @angle:nb-ca-nf @atom:nb @atom:ca @atom:nf + @angle:br-ca-cq @atom:br @atom:ca @atom:cq + @angle:cd-cf-cd @atom:cd @atom:cf @atom:cd + @angle:cf-ce-sy @atom:cf @atom:ce @atom:sy + @angle:cc-cc-no @atom:cc @atom:cc @atom:no + @angle:cf-c3-f @atom:cf @atom:c3 @atom:f + @angle:cx-cd-na @atom:cx @atom:cd @atom:na + @angle:c3-ce-cd @atom:c3 @atom:ce @atom:cd + @angle:cf-cf-s4 @atom:cf @atom:cf @atom:s4 + @angle:c-c-cf @atom:c @atom:c @atom:cf + @angle:cf-cy-h1 @atom:cf @atom:cy @atom:h1 + @angle:ch-cf-ss @atom:ch @atom:cf @atom:ss + @angle:cf-cv-ss @atom:cf @atom:cv @atom:ss + @angle:c-cx-cf @atom:c @atom:cx @atom:cf + @angle:c3-ss-ce @atom:c3 @atom:ss @atom:ce + @angle:cf-cy-hc @atom:cf @atom:cy @atom:hc + @angle:br-cd-nd @atom:br @atom:cd @atom:nd + @angle:ca-nf-cc @atom:ca @atom:nf @atom:cc + @angle:cd-cc-o @atom:cd @atom:cc @atom:o + @angle:cd-na-sy @atom:cd @atom:na @atom:sy + @angle:ca-c-nd @atom:ca @atom:c @atom:nd + @angle:cc-nf-sy @atom:cc @atom:nf @atom:sy + @angle:nd-ss-ss @atom:nd @atom:ss @atom:ss + @angle:c3-s6-nf @atom:c3 @atom:s6 @atom:nf + @angle:n-nd-nc @atom:n @atom:nd @atom:nc + @angle:nf-c-os @atom:nf @atom:c @atom:os + @angle:br-cf-cf @atom:br @atom:cf @atom:cf + @angle:cd-c2-oh @atom:cd @atom:c2 @atom:oh + @angle:nd-cd-os @atom:nd @atom:cd @atom:os + @angle:br-cf-ce @atom:br @atom:cf @atom:ce + @angle:h5-cf-nf @atom:h5 @atom:cf @atom:nf + @angle:br-cd-ca @atom:br @atom:cd @atom:ca + @angle:cd-c3-s4 @atom:cd @atom:c3 @atom:s4 + @angle:cf-ce-sx @atom:cf @atom:ce @atom:sx + @angle:cd-cd-i @atom:cd @atom:cd @atom:i + @angle:c-ch-cg @atom:c @atom:ch @atom:cg + @angle:cf-c3-hx @atom:cf @atom:c3 @atom:hx + @angle:cf-cf-ch @atom:cf @atom:cf @atom:ch + @angle:cl-cc-nc @atom:cl @atom:cc @atom:nc + @angle:cx-cc-nc @atom:cx @atom:cc @atom:nc + @angle:cd-ch-cg @atom:cd @atom:ch @atom:cg + @angle:cd-sy-oh @atom:cd @atom:sy @atom:oh + } # (end of Angles By Type) + + write_once("In Settings") { + dihedral_coeff @dihedral:X-c-c-X fourier 1 0.3 2 180.0 + dihedral_coeff @dihedral:X-c-c1-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c-cg-X fourier 1 0.0 2 180.0 # same as X-c-c1-X + dihedral_coeff @dihedral:X-c-ch-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c-c2-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-c-cu-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-c-cv-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-c-ce-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-c-cf-X fourier 1 2.175 2 180.0 # intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-c-c3-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 + dihedral_coeff @dihedral:X-c-cx-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 + dihedral_coeff @dihedral:X-c-cy-X fourier 1 0.0 2 180.0 # JCC, 7, (1986), 230 + dihedral_coeff @dihedral:X-c-ca-X fourier 1 1.0 2 180.0 # optimized by Junmei Wang, Jan-2013 + dihedral_coeff @dihedral:X-c-cc-X fourier 1 2.875 2 180.0 # statistic value + dihedral_coeff @dihedral:X-c-cd-X fourier 1 2.875 2 180.0 # statistic value + dihedral_coeff @dihedral:X-c-n-X fourier 1 2.5 2 180.0 # AA,NMA (no c-n3, c-n4, c-nh) + dihedral_coeff @dihedral:X-c-n2-X fourier 1 4.15 2 180.0 # double bond, same as X-c2-n2-X + dihedral_coeff @dihedral:X-c-nc-X fourier 1 4.0 2 180.0 # same as X-C-NC-X + dihedral_coeff @dihedral:X-c-nd-X fourier 1 4.0 2 180.0 # same as X-C-NC-X + dihedral_coeff @dihedral:X-c-ne-X fourier 1 0.2 2 180.0 # single bond + dihedral_coeff @dihedral:X-c-nf-X fourier 1 0.2 2 180.0 # single bond + dihedral_coeff @dihedral:X-c-na-X fourier 2 1.45 2 180.0 0.35 4 180.0 + dihedral_coeff @dihedral:X-c-no-X fourier 1 0.45 2 180.0 + dihedral_coeff @dihedral:X-c-oh-X fourier 1 2.3 2 180.0 # Junmei et al, 1999 + dihedral_coeff @dihedral:X-c-os-X fourier 1 2.7 2 180.0 # Junmei et al, 1999 + dihedral_coeff @dihedral:X-c-p2-X fourier 1 6.65 2 180.0 # double bond, same as X-c2-p2-X + dihedral_coeff @dihedral:X-c-pc-X fourier 1 2.0 2 180.0 # estimated + dihedral_coeff @dihedral:X-c-pd-X fourier 1 2.0 2 180.0 # estimated + dihedral_coeff @dihedral:X-c-pe-X fourier 1 0.0 2 180.0 # single bond + dihedral_coeff @dihedral:X-c-pf-X fourier 1 0.0 2 180.0 # single bond + dihedral_coeff @dihedral:X-c-p3-X fourier 1 1.55 2 180.0 + dihedral_coeff @dihedral:X-c-p4-X fourier 1 1.35 2 180.0 + dihedral_coeff @dihedral:X-c-px-X fourier 1 1.35 2 180.0 + dihedral_coeff @dihedral:X-c-p5-X fourier 1 1.0 2 0.0 + dihedral_coeff @dihedral:X-c-py-X fourier 1 1.0 2 0.0 + dihedral_coeff @dihedral:X-c-sh-X fourier 1 2.25 2 180.0 + dihedral_coeff @dihedral:X-c-ss-X fourier 1 3.1 2 180.0 + dihedral_coeff @dihedral:X-c-s4-X fourier 1 0.2 2 180.0 + dihedral_coeff @dihedral:X-c-sx-X fourier 1 0.2 2 180.0 + dihedral_coeff @dihedral:X-c-s6-X fourier 1 0.5 2 0.0 + dihedral_coeff @dihedral:X-c-sy-X fourier 1 0.5 2 0.0 + dihedral_coeff @dihedral:X-c1-c1-X fourier 1 0.0 2 180.0 # for both triple and single bonds + dihedral_coeff @dihedral:X-c1-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds + dihedral_coeff @dihedral:X-c1-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds + dihedral_coeff @dihedral:X-cg-cg-X fourier 1 0.0 2 180.0 # for both triple and single bonds + dihedral_coeff @dihedral:X-ch-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds + dihedral_coeff @dihedral:X-cg-ch-X fourier 1 0.0 2 180.0 # for both triple and single bonds + dihedral_coeff @dihedral:X-c1-c2-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-c3-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-ca-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-cc-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-cd-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-ce-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-cf-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-cu-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-cv-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-cx-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-cy-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-n-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-n2-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-n3-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-n4-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-na-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-nb-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-nc-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-nd-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-ne-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-nf-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-nh-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-no-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-oh-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-os-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-p2-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-pb-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-pc-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-pd-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-pe-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-pf-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-p3-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-p4-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-px-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-p5-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-py-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-s2-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-sh-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-ss-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-s4-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-sx-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-s6-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c1-sy-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-c2-c2-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-c2-ce-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-c2-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-ce-cf-X fourier 1 6.65 2 180.0 # c2=c2 double bond, intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-ce-ce-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 + dihedral_coeff @dihedral:X-cf-cf-X fourier 1 1.0 2 180.0 # c2-c2 single bond, parm99 + dihedral_coeff @dihedral:X-cc-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 + dihedral_coeff @dihedral:X-cc-cc-X fourier 1 4.0 2 180.0 # statistic value of parm94 + dihedral_coeff @dihedral:X-cd-cd-X fourier 1 4.0 2 180.0 # statistic value of parm94 + dihedral_coeff @dihedral:X-c2-c3-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c2-ca-X fourier 1 0.7 2 180.0 # optimized by Junmei Wang, March 2013 + dihedral_coeff @dihedral:X-c2-n-X fourier 1 0.65 2 180.0 + dihedral_coeff @dihedral:X-c2-n2-X fourier 1 4.15 2 180.0 # double bond, parm99 + dihedral_coeff @dihedral:X-c2-ne-X fourier 1 4.15 2 180.0 # double bond, parm99 + dihedral_coeff @dihedral:X-c2-nf-X fourier 1 4.15 2 180.0 # double bond, parm99 + dihedral_coeff @dihedral:X-ce-ne-X fourier 1 0.8 2 180.0 # single bond + dihedral_coeff @dihedral:X-cf-nf-X fourier 1 0.8 2 180.0 # single bond + dihedral_coeff @dihedral:X-c2-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 + dihedral_coeff @dihedral:X-c2-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 + dihedral_coeff @dihedral:X-cc-nd-X fourier 1 4.75 2 180.0 # statistic value from parm94 + dihedral_coeff @dihedral:X-cd-nc-X fourier 1 4.75 2 180.0 # statistiv value from parm94 + dihedral_coeff @dihedral:X-cc-nc-X fourier 1 4.75 2 180.0 # statistic value from parm94 + dihedral_coeff @dihedral:X-cd-nd-X fourier 1 4.75 2 180.0 # statistiv value from parm94 + dihedral_coeff @dihedral:X-c2-n3-X fourier 1 0.3 2 180.0 # intrpol. + dihedral_coeff @dihedral:X-c2-n4-X fourier 1 0.0 3 180.0 # intrpol. + dihedral_coeff @dihedral:X-c2-na-X fourier 1 0.625 2 180.0 + dihedral_coeff @dihedral:X-cc-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 + dihedral_coeff @dihedral:X-cd-na-X fourier 1 1.7 2 180.0 # statistic value from parm94 + dihedral_coeff @dihedral:X-c2-nh-X fourier 1 0.675 2 180.0 + dihedral_coeff @dihedral:X-c2-no-X fourier 1 0.75 2 180.0 + dihedral_coeff @dihedral:X-c2-oh-X fourier 1 1.05 2 180.0 # parm99 + dihedral_coeff @dihedral:X-c2-os-X fourier 1 1.05 2 180.0 # parm99 + dihedral_coeff @dihedral:X-c2-p2-X fourier 1 6.65 2 180.0 # double bond + dihedral_coeff @dihedral:X-c2-pe-X fourier 1 6.65 2 180.0 # double bond + dihedral_coeff @dihedral:X-c2-pf-X fourier 1 6.65 2 180.0 # double bond + dihedral_coeff @dihedral:X-ce-pf-X fourier 1 6.65 2 180.0 # double bond + dihedral_coeff @dihedral:X-ce-pe-X fourier 1 0.95 2 180.0 # single bond + dihedral_coeff @dihedral:X-cf-pf-X fourier 1 0.95 2 180.0 # single bond + dihedral_coeff @dihedral:X-c2-pc-X fourier 1 4.75 2 180.0 # estimated + dihedral_coeff @dihedral:X-c2-pd-X fourier 1 4.75 2 180.0 # estimated + dihedral_coeff @dihedral:X-cc-pc-X fourier 1 4.75 2 180.0 # estimated + dihedral_coeff @dihedral:X-cc-pd-X fourier 1 4.75 2 180.0 # estimated + dihedral_coeff @dihedral:X-cd-pc-X fourier 1 4.75 2 180.0 # estimated + dihedral_coeff @dihedral:X-cd-pd-X fourier 1 4.75 2 180.0 # estimated + dihedral_coeff @dihedral:X-c2-p3-X fourier 1 0.45 2 180.0 + dihedral_coeff @dihedral:X-c2-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! + dihedral_coeff @dihedral:X-ce-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! + dihedral_coeff @dihedral:X-cf-p4-X fourier 1 6.65 2 180.0 # c2=p4 double bond !!! + dihedral_coeff @dihedral:X-c2-px-X fourier 1 0.325 2 0.0 + dihedral_coeff @dihedral:X-ce-px-X fourier 1 0.325 2 0.0 + dihedral_coeff @dihedral:X-cf-px-X fourier 1 0.325 2 0.0 + dihedral_coeff @dihedral:X-c2-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! + dihedral_coeff @dihedral:X-ce-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! + dihedral_coeff @dihedral:X-cf-p5-X fourier 1 6.65 2 180.0 # c2=p5 double bond !!! + dihedral_coeff @dihedral:X-c2-py-X fourier 1 1.43333333333 2 180.0 + dihedral_coeff @dihedral:X-ce-py-X fourier 1 1.43333333333 2 180.0 + dihedral_coeff @dihedral:X-cf-py-X fourier 1 1.43333333333 2 180.0 + dihedral_coeff @dihedral:X-c2-sh-X fourier 1 0.5 2 180.0 + dihedral_coeff @dihedral:X-c2-ss-X fourier 1 1.1 2 180.0 + dihedral_coeff @dihedral:X-c2-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! + dihedral_coeff @dihedral:X-ce-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! + dihedral_coeff @dihedral:X-cf-s4-X fourier 1 6.65 2 180.0 # c2=s4 double bond !!! + dihedral_coeff @dihedral:X-c2-sx-X fourier 1 0.6 2 0.0 + dihedral_coeff @dihedral:X-ce-sx-X fourier 1 0.6 2 0.0 + dihedral_coeff @dihedral:X-cf-sx-X fourier 1 0.6 2 0.0 + dihedral_coeff @dihedral:X-c2-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! + dihedral_coeff @dihedral:X-ce-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! + dihedral_coeff @dihedral:X-cf-s6-X fourier 1 6.65 2 180.0 # c2=s6 double bond !!! + dihedral_coeff @dihedral:X-c2-sy-X fourier 1 1.26666666667 2 180.0 + dihedral_coeff @dihedral:X-ce-sy-X fourier 1 1.26666666667 2 180.0 + dihedral_coeff @dihedral:X-cf-sy-X fourier 1 1.26666666667 2 180.0 + dihedral_coeff @dihedral:X-c3-c3-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-cx-cx-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X + dihedral_coeff @dihedral:X-cy-cy-X fourier 1 0.155555555556 3 0.0 # same as X-c3-c3-X + dihedral_coeff @dihedral:X-c3-ca-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-n-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-cx-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X + dihedral_coeff @dihedral:X-cy-n-X fourier 1 0.0 2 0.0 # same as X-c3-n-X + dihedral_coeff @dihedral:X-c3-n2-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-ne-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-nf-X fourier 1 0.0 3 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-n3-X fourier 1 0.3 3 0.0 # Junmei et al, 1999 + dihedral_coeff @dihedral:X-c3-n4-X fourier 1 0.155555555556 3 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-na-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-nh-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-no-X fourier 1 0.0 2 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-oh-X fourier 1 0.166666666667 3 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-os-X fourier 1 0.383333333333 3 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-p2-X fourier 1 0.266666666667 2 180.0 + dihedral_coeff @dihedral:X-c3-pe-X fourier 1 0.266666666667 2 180.0 + dihedral_coeff @dihedral:X-c3-pf-X fourier 1 0.266666666667 2 180.0 + dihedral_coeff @dihedral:X-c3-p3-X fourier 1 0.133333333333 3 0.0 + dihedral_coeff @dihedral:X-c3-p4-X fourier 1 0.133333333333 3 0.0 + dihedral_coeff @dihedral:X-c3-px-X fourier 1 0.133333333333 3 0.0 + dihedral_coeff @dihedral:X-c3-p5-X fourier 1 0.0222222222222 3 0.0 + dihedral_coeff @dihedral:X-c3-py-X fourier 1 0.0222222222222 3 0.0 + dihedral_coeff @dihedral:X-c3-sh-X fourier 1 0.25 3 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-ss-X fourier 1 0.333333333333 3 0.0 # JCC,7,(1986),230 + dihedral_coeff @dihedral:X-c3-s4-X fourier 1 0.2 3 0.0 + dihedral_coeff @dihedral:X-c3-sx-X fourier 1 0.2 3 0.0 + dihedral_coeff @dihedral:X-c3-s6-X fourier 1 0.144444444444 3 0.0 + dihedral_coeff @dihedral:X-c3-sy-X fourier 1 0.144444444444 3 0.0 + dihedral_coeff @dihedral:X-c3-cc-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X + dihedral_coeff @dihedral:X-c3-cd-X fourier 1 0.0 3 0.0 # same as X-c3-ca-X + dihedral_coeff @dihedral:X-ca-ca-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-ca-cp-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-ca-cq-X fourier 1 3.625 2 180.0 # intrpol.bsd.on C6H6 + dihedral_coeff @dihedral:X-cp-cp-X fourier 1 1.0 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-cq-cq-X fourier 1 1.0 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-ca-n-X fourier 1 0.45 2 180.0 + dihedral_coeff @dihedral:X-ca-n2-X fourier 1 0.0 3 180.0 + dihedral_coeff @dihedral:X-ca-ne-X fourier 1 0.0 3 180.0 + dihedral_coeff @dihedral:X-ca-nf-X fourier 1 0.0 3 180.0 + dihedral_coeff @dihedral:X-ca-n4-X fourier 1 1.75 2 0.0 + dihedral_coeff @dihedral:X-ca-na-X fourier 1 0.3 2 180.0 + dihedral_coeff @dihedral:X-ca-nb-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X + dihedral_coeff @dihedral:X-ca-nc-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X + dihedral_coeff @dihedral:X-ca-nd-X fourier 1 4.8 2 180.0 # same as X-CA-NC-X + dihedral_coeff @dihedral:X-ca-nh-X fourier 1 1.05 2 180.0 + dihedral_coeff @dihedral:X-cc-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X + dihedral_coeff @dihedral:X-cd-nh-X fourier 1 1.05 2 180.0 # same as X-ca-nh-X + dihedral_coeff @dihedral:X-ca-no-X fourier 1 0.6 2 180.0 + dihedral_coeff @dihedral:X-ca-oh-X fourier 1 0.9 2 180.0 # Junmei et al, 99 + dihedral_coeff @dihedral:X-ca-os-X fourier 1 0.9 2 180.0 # same as X-ca-oh-X + dihedral_coeff @dihedral:X-ca-p2-X fourier 1 0.6 2 180.0 + dihedral_coeff @dihedral:X-ca-pe-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X + dihedral_coeff @dihedral:X-ca-pf-X fourier 1 0.6 2 180.0 # same as X-ca-p2-X + dihedral_coeff @dihedral:X-ca-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol + dihedral_coeff @dihedral:X-ca-pd-X fourier 1 4.8 2 180.0 # estimated, intrpol + dihedral_coeff @dihedral:X-ca-p3-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-ca-p4-X fourier 1 0.525 2 180.0 + dihedral_coeff @dihedral:X-ca-px-X fourier 1 0.525 2 180.0 # estimated, same as X-ca-p4-X + dihedral_coeff @dihedral:X-ca-p5-X fourier 1 1.46666666667 2 180.0 + dihedral_coeff @dihedral:X-ca-py-X fourier 1 1.46666666667 2 180.0 # estimated, same as X-ca-p5-X + dihedral_coeff @dihedral:X-ca-sh-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-ca-ss-X fourier 1 0.4 2 180.0 + dihedral_coeff @dihedral:X-ca-s4-X fourier 1 0.3 2 0.0 + dihedral_coeff @dihedral:X-ca-sx-X fourier 1 0.3 2 0.0 # estimated, same as X-ca-s4-X + dihedral_coeff @dihedral:X-ca-s6-X fourier 1 1.3 2 180.0 + dihedral_coeff @dihedral:X-ca-sy-X fourier 1 1.3 2 180.0 # estimated, same as X-ca-s6-X + dihedral_coeff @dihedral:X-n-cc-X fourier 1 1.65 2 180.0 # statistic value from parm94 + dihedral_coeff @dihedral:X-n-cd-X fourier 1 1.65 2 180.0 # statistic value from parm94 + dihedral_coeff @dihedral:X-n-n-X fourier 1 1.15 2 0.0 + dihedral_coeff @dihedral:X-n-n2-X fourier 1 0.4 2 0.0 + dihedral_coeff @dihedral:X-n-ne-X fourier 1 0.4 2 0.0 + dihedral_coeff @dihedral:X-n-nf-X fourier 1 0.4 2 0.0 + dihedral_coeff @dihedral:X-n-n3-X fourier 1 1.075 2 0.0 + dihedral_coeff @dihedral:X-n-n4-X fourier 1 0.95 2 0.0 + dihedral_coeff @dihedral:X-n-na-X fourier 1 0.7 2 0.0 + dihedral_coeff @dihedral:X-n-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-n-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-n-nh-X fourier 1 1.1 2 0.0 + dihedral_coeff @dihedral:X-n-no-X fourier 1 1.375 2 180.0 + dihedral_coeff @dihedral:X-n-oh-X fourier 1 1.5 2 0.0 + dihedral_coeff @dihedral:X-n-os-X fourier 1 1.1 2 0.0 + dihedral_coeff @dihedral:X-n-p2-X fourier 1 1.0 2 180.0 + dihedral_coeff @dihedral:X-n-pe-X fourier 1 1.0 2 180.0 + dihedral_coeff @dihedral:X-n-pf-X fourier 1 1.0 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-n-pc-X fourier 1 4.8 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-n-pd-X fourier 1 4.8 2 180.0 + dihedral_coeff @dihedral:X-n-p3-X fourier 1 2.25 2 0.0 + dihedral_coeff @dihedral:X-n-p4-X fourier 1 0.325 2 0.0 + dihedral_coeff @dihedral:X-n-px-X fourier 1 0.325 2 0.0 + dihedral_coeff @dihedral:X-n-p5-X fourier 1 2.2 2 180.0 + dihedral_coeff @dihedral:X-n-py-X fourier 1 2.2 2 180.0 + dihedral_coeff @dihedral:X-n-sh-X fourier 1 1.1 2 0.0 + dihedral_coeff @dihedral:X-n-ss-X fourier 1 1.5 2 0.0 + dihedral_coeff @dihedral:X-n-s4-X fourier 1 1.5 3 0.0 + dihedral_coeff @dihedral:X-n-sx-X fourier 1 1.5 3 0.0 + dihedral_coeff @dihedral:X-n-s6-X fourier 1 1.1 2 180.0 + dihedral_coeff @dihedral:X-n-sy-X fourier 1 1.1 2 180.0 + dihedral_coeff @dihedral:X-n1-c2-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-c3-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-ca-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-cc-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-cd-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-ce-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-cf-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-cu-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-cv-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-cx-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-cy-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-n-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-n1-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-n2-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-n3-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-n4-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-na-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-nb-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-nc-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-nd-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-ne-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-nf-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-nh-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-no-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-oh-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-os-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-p2-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-pb-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-pc-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-pd-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-pe-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-pf-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-p3-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-p4-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-px-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-p5-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-py-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-s2-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-sh-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-ss-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-s4-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-sx-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-s6-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n1-sy-X fourier 1 0.0 2 180.0 + dihedral_coeff @dihedral:X-n2-n2-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond + dihedral_coeff @dihedral:X-n2-ne-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond + dihedral_coeff @dihedral:X-n2-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond + dihedral_coeff @dihedral:X-ne-nf-X fourier 2 3.0 2 180.0 2.8 1 0.0 # double bond + dihedral_coeff @dihedral:X-ne-ne-X fourier 1 1.2 2 180.0 # single bond, intrpol + dihedral_coeff @dihedral:X-nf-nf-X fourier 1 1.2 2 180.0 # single bond, intrpol + dihedral_coeff @dihedral:X-nc-nc-X fourier 1 4.0 2 180.0 # estimated, intrpol + dihedral_coeff @dihedral:X-nd-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol + dihedral_coeff @dihedral:X-nc-nd-X fourier 1 4.0 2 180.0 # estimated, intrpol + dihedral_coeff @dihedral:X-n2-nc-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X + dihedral_coeff @dihedral:X-n2-nd-X fourier 2 3.0 2 180.0 2.8 1 0.0 # same as X-n2-n2-X + dihedral_coeff @dihedral:X-n2-n3-X fourier 1 6.1 2 180.0 + dihedral_coeff @dihedral:X-ne-n3-X fourier 1 6.1 2 180.0 + dihedral_coeff @dihedral:X-nf-n3-X fourier 1 6.1 2 180.0 + dihedral_coeff @dihedral:X-n2-n4-X fourier 1 8.0 2 180.0 + dihedral_coeff @dihedral:X-ne-n4-X fourier 1 8.0 2 180.0 + dihedral_coeff @dihedral:X-nf-n4-X fourier 1 8.0 2 180.0 + dihedral_coeff @dihedral:X-n2-na-X fourier 1 1.7 2 180.0 + dihedral_coeff @dihedral:X-ne-na-X fourier 1 1.7 2 180.0 + dihedral_coeff @dihedral:X-nf-na-X fourier 1 1.7 2 180.0 + dihedral_coeff @dihedral:X-na-nc-X fourier 1 4.8 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-na-nd-X fourier 1 4.8 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-n2-nh-X fourier 1 2.8 2 180.0 + dihedral_coeff @dihedral:X-ne-nh-X fourier 1 2.8 2 180.0 + dihedral_coeff @dihedral:X-nf-nh-X fourier 1 2.8 2 180.0 + dihedral_coeff @dihedral:X-n2-no-X fourier 1 0.75 2 180.0 + dihedral_coeff @dihedral:X-ne-no-X fourier 1 0.75 2 180.0 + dihedral_coeff @dihedral:X-nf-no-X fourier 1 0.75 2 180.0 + dihedral_coeff @dihedral:X-n2-oh-X fourier 1 3.2 2 180.0 + dihedral_coeff @dihedral:X-ne-oh-X fourier 1 3.2 2 180.0 + dihedral_coeff @dihedral:X-nf-oh-X fourier 1 3.2 2 180.0 + dihedral_coeff @dihedral:X-n2-os-X fourier 1 3.0 2 180.0 + dihedral_coeff @dihedral:X-ne-os-X fourier 1 3.0 2 180.0 + dihedral_coeff @dihedral:X-nf-os-X fourier 1 3.0 2 180.0 + dihedral_coeff @dihedral:X-nc-os-X fourier 1 4.8 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-nc-ss-X fourier 1 4.8 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-n2-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-n2-pe-X fourier 1 5.4 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-n2-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-ne-pf-X fourier 1 5.4 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-n2-pc-X fourier 1 5.4 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-n2-pd-X fourier 1 5.4 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-nc-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-nd-p2-X fourier 1 5.4 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-nc-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-nd-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-nd-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-nc-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-ne-pe-X fourier 1 0.6 1 0.0 # single bond + dihedral_coeff @dihedral:X-nf-pf-X fourier 1 0.6 1 0.0 # single bond + dihedral_coeff @dihedral:X-n2-p3-X fourier 1 2.1 2 180.0 + dihedral_coeff @dihedral:X-n2-p4-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-ne-p4-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-nf-p4-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-n2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-ne-p5-X fourier 1 1.0 3 180.0 + dihedral_coeff @dihedral:X-nf-p5-X fourier 1 1.0 3 180.0 + dihedral_coeff @dihedral:X-ne-px-X fourier 1 1.0 3 180.0 + dihedral_coeff @dihedral:X-nf-px-X fourier 1 1.0 3 180.0 + dihedral_coeff @dihedral:X-n2-sh-X fourier 1 2.1 2 180.0 + dihedral_coeff @dihedral:X-ne-sh-X fourier 1 2.1 2 180.0 + dihedral_coeff @dihedral:X-nf-sh-X fourier 1 2.1 2 180.0 + dihedral_coeff @dihedral:X-n2-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 + dihedral_coeff @dihedral:X-ne-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 + dihedral_coeff @dihedral:X-nf-ss-X fourier 2 2.8 2 180.0 1.3 1 180.0 + dihedral_coeff @dihedral:X-n2-s4-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-ne-sx-X fourier 1 1.5 3 180.0 + dihedral_coeff @dihedral:X-nf-sx-X fourier 1 1.5 3 180.0 + dihedral_coeff @dihedral:X-n2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-ne-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 + dihedral_coeff @dihedral:X-nf-sy-X fourier 2 0.5 3 180.0 6.8 1 180.0 + dihedral_coeff @dihedral:X-n3-n3-X fourier 1 2.25 2 0.0 + dihedral_coeff @dihedral:X-n3-n4-X fourier 1 0.25 3 0.0 + dihedral_coeff @dihedral:X-n3-na-X fourier 1 1.6 2 0.0 + dihedral_coeff @dihedral:X-n3-nh-X fourier 1 1.9 2 0.0 + dihedral_coeff @dihedral:X-n3-no-X fourier 1 4.0 2 180.0 + dihedral_coeff @dihedral:X-n3-oh-X fourier 1 2.2 2 0.0 + dihedral_coeff @dihedral:X-n3-os-X fourier 1 1.8 2 0.0 + dihedral_coeff @dihedral:X-n3-p2-X fourier 1 3.2 2 180.0 + dihedral_coeff @dihedral:X-n3-pe-X fourier 1 3.2 2 180.0 + dihedral_coeff @dihedral:X-n3-pf-X fourier 1 3.2 2 180.0 + dihedral_coeff @dihedral:X-n3-p3-X fourier 1 2.35 2 0.0 + dihedral_coeff @dihedral:X-n3-p4-X fourier 1 2.1 2 180.0 + dihedral_coeff @dihedral:X-n3-px-X fourier 1 2.1 2 180.0 + dihedral_coeff @dihedral:X-n3-p5-X fourier 1 3.0 2 180.0 + dihedral_coeff @dihedral:X-n3-py-X fourier 1 3.0 2 180.0 + dihedral_coeff @dihedral:X-n3-sh-X fourier 1 3.1 2 0.0 + dihedral_coeff @dihedral:X-n3-ss-X fourier 1 2.6 2 0.0 + dihedral_coeff @dihedral:X-n3-s4-X fourier 1 3.75 2 0.0 + dihedral_coeff @dihedral:X-n3-sx-X fourier 1 3.75 2 0.0 + dihedral_coeff @dihedral:X-n3-s6-X fourier 1 3.13333333333 2 0.0 + dihedral_coeff @dihedral:X-n3-sy-X fourier 1 3.13333333333 2 0.0 + dihedral_coeff @dihedral:X-n4-n4-X fourier 1 0.188888888889 3 0.0 + dihedral_coeff @dihedral:X-n4-na-X fourier 1 0.233333333333 3 0.0 + dihedral_coeff @dihedral:X-n4-nh-X fourier 1 0.183333333333 3 0.0 + dihedral_coeff @dihedral:X-n4-no-X fourier 1 0.0833333333333 3 180.0 + dihedral_coeff @dihedral:X-n4-oh-X fourier 1 0.333333333333 3 0.0 + dihedral_coeff @dihedral:X-n4-os-X fourier 1 0.566666666667 3 0.0 + dihedral_coeff @dihedral:X-n4-p2-X fourier 1 0.166666666667 3 180.0 + dihedral_coeff @dihedral:X-n4-pe-X fourier 1 0.166666666667 3 180.0 + dihedral_coeff @dihedral:X-n4-pf-X fourier 1 0.166666666667 3 180.0 + dihedral_coeff @dihedral:X-n4-p3-X fourier 1 0.15 3 0.0 + dihedral_coeff @dihedral:X-n4-p4-X fourier 1 0.05 3 0.0 + dihedral_coeff @dihedral:X-n4-px-X fourier 1 0.05 3 0.0 + dihedral_coeff @dihedral:X-n4-p5-X fourier 1 0.0888888888889 3 0.0 + dihedral_coeff @dihedral:X-n4-py-X fourier 1 0.0888888888889 3 0.0 + dihedral_coeff @dihedral:X-n4-sh-X fourier 1 0.666666666667 3 0.0 + dihedral_coeff @dihedral:X-n4-ss-X fourier 1 0.333333333333 3 0.0 + dihedral_coeff @dihedral:X-n4-s4-X fourier 1 0.283333333333 3 0.0 + dihedral_coeff @dihedral:X-n4-sx-X fourier 1 0.283333333333 3 0.0 + dihedral_coeff @dihedral:X-n4-s6-X fourier 1 0.133333333333 3 0.0 + dihedral_coeff @dihedral:X-n4-sy-X fourier 1 0.133333333333 3 0.0 + dihedral_coeff @dihedral:X-na-na-X fourier 1 0.9 2 0.0 + dihedral_coeff @dihedral:X-na-nh-X fourier 1 1.2 2 0.0 + dihedral_coeff @dihedral:X-na-no-X fourier 1 6.0 2 180.0 + dihedral_coeff @dihedral:X-na-oh-X fourier 1 1.0 2 0.0 + dihedral_coeff @dihedral:X-na-os-X fourier 1 0.65 2 0.0 + dihedral_coeff @dihedral:X-na-p2-X fourier 1 1.0 2 180.0 + dihedral_coeff @dihedral:X-na-pe-X fourier 1 1.0 2 180.0 + dihedral_coeff @dihedral:X-na-pf-X fourier 1 1.0 2 180.0 + dihedral_coeff @dihedral:X-na-p3-X fourier 1 1.45 2 0.0 + dihedral_coeff @dihedral:X-na-p4-X fourier 1 1.1 3 0.0 + dihedral_coeff @dihedral:X-na-px-X fourier 1 1.1 3 0.0 + dihedral_coeff @dihedral:X-na-p5-X fourier 1 0.833333333333 2 180.0 + dihedral_coeff @dihedral:X-na-py-X fourier 1 0.833333333333 2 180.0 + dihedral_coeff @dihedral:X-na-sh-X fourier 1 1.8 2 0.0 + dihedral_coeff @dihedral:X-na-ss-X fourier 1 7.8 2 0.0 + dihedral_coeff @dihedral:X-na-s4-X fourier 1 1.05 2 0.0 + dihedral_coeff @dihedral:X-na-sx-X fourier 1 1.05 2 0.0 + dihedral_coeff @dihedral:X-na-s6-X fourier 1 3.66666666667 2 180.0 + dihedral_coeff @dihedral:X-na-sy-X fourier 1 3.66666666667 2 180.0 + dihedral_coeff @dihedral:X-nh-nh-X fourier 1 1.8 3 180.0 + dihedral_coeff @dihedral:X-nh-no-X fourier 1 2.55 2 180.0 + dihedral_coeff @dihedral:X-nh-oh-X fourier 1 1.5 2 0.0 + dihedral_coeff @dihedral:X-nh-os-X fourier 1 1.5 1 0.0 + dihedral_coeff @dihedral:X-nh-p2-X fourier 1 1.4 2 180.0 + dihedral_coeff @dihedral:X-nh-pe-X fourier 1 1.4 2 180.0 + dihedral_coeff @dihedral:X-nh-pf-X fourier 1 1.4 2 180.0 + dihedral_coeff @dihedral:X-nh-p3-X fourier 1 2.35 2 0.0 + dihedral_coeff @dihedral:X-nh-p4-X fourier 1 1.175 3 0.0 + dihedral_coeff @dihedral:X-nh-px-X fourier 1 1.175 3 0.0 + dihedral_coeff @dihedral:X-nh-p5-X fourier 1 0.8 2 0.0 + dihedral_coeff @dihedral:X-nh-py-X fourier 1 0.8 2 0.0 + dihedral_coeff @dihedral:X-nh-sh-X fourier 1 1.6 2 0.0 + dihedral_coeff @dihedral:X-nh-ss-X fourier 1 2.1 2 0.0 + dihedral_coeff @dihedral:X-nh-s4-X fourier 2 0.75 2 0.0 0.1 3 180.0 + dihedral_coeff @dihedral:X-nh-sx-X fourier 2 0.75 2 0.0 0.1 3 180.0 + dihedral_coeff @dihedral:X-nh-s6-X fourier 1 0.1 2 180.0 + dihedral_coeff @dihedral:X-nh-sy-X fourier 1 0.1 2 180.0 + dihedral_coeff @dihedral:X-no-no-X fourier 2 0.4 4 180.0 1.8 2 180.0 + dihedral_coeff @dihedral:X-no-oh-X fourier 1 3.9 2 180.0 + dihedral_coeff @dihedral:X-no-os-X fourier 1 3.0 2 180.0 + dihedral_coeff @dihedral:X-no-p2-X fourier 1 0.3 2 180.0 + dihedral_coeff @dihedral:X-no-pe-X fourier 1 0.3 2 180.0 + dihedral_coeff @dihedral:X-no-pf-X fourier 1 0.3 2 180.0 + dihedral_coeff @dihedral:X-no-p3-X fourier 1 1.9 2 180.0 + dihedral_coeff @dihedral:X-no-p4-X fourier 1 0.575 2 180.0 + dihedral_coeff @dihedral:X-no-px-X fourier 1 0.575 2 180.0 + dihedral_coeff @dihedral:X-no-p5-X fourier 2 2.4 2 0.0 0.4 3 0.0 + dihedral_coeff @dihedral:X-no-py-X fourier 2 2.4 2 0.0 0.4 3 0.0 + dihedral_coeff @dihedral:X-no-sh-X fourier 1 2.3 2 180.0 + dihedral_coeff @dihedral:X-no-ss-X fourier 1 2.7 2 180.0 + dihedral_coeff @dihedral:X-no-s4-X fourier 1 2.6 2 180.0 + dihedral_coeff @dihedral:X-no-sx-X fourier 1 2.6 2 180.0 + dihedral_coeff @dihedral:X-no-s6-X fourier 1 0.333333333333 2 0.0 + dihedral_coeff @dihedral:X-no-sy-X fourier 1 0.333333333333 2 0.0 + dihedral_coeff @dihedral:X-oh-oh-X fourier 1 1.6 2 0.0 + dihedral_coeff @dihedral:X-oh-os-X fourier 1 1.6 2 0.0 + dihedral_coeff @dihedral:X-oh-p2-X fourier 1 1.5 2 180.0 + dihedral_coeff @dihedral:X-oh-pe-X fourier 1 1.5 2 180.0 + dihedral_coeff @dihedral:X-oh-pf-X fourier 1 1.5 2 180.0 + dihedral_coeff @dihedral:X-oh-p3-X fourier 1 0.4 3 180.0 + dihedral_coeff @dihedral:X-oh-p4-X fourier 1 0.7 1 0.0 + dihedral_coeff @dihedral:X-oh-px-X fourier 1 0.7 1 0.0 + dihedral_coeff @dihedral:X-oh-p5-X fourier 1 0.533333333333 3 0.0 + dihedral_coeff @dihedral:X-oh-py-X fourier 1 0.533333333333 3 0.0 + dihedral_coeff @dihedral:X-oh-sh-X fourier 1 2.4 2 0.0 + dihedral_coeff @dihedral:X-oh-ss-X fourier 1 2.4 2 0.0 + dihedral_coeff @dihedral:X-oh-s4-X fourier 1 5.0 1 0.0 + dihedral_coeff @dihedral:X-oh-sx-X fourier 1 5.0 1 0.0 + dihedral_coeff @dihedral:X-oh-s6-X fourier 1 9.5 1 180.0 + dihedral_coeff @dihedral:X-oh-sy-X fourier 1 9.5 1 180.0 + dihedral_coeff @dihedral:X-os-os-X fourier 1 1.0 1 0.0 + dihedral_coeff @dihedral:X-os-ss-X fourier 1 2.2 2 0.0 + dihedral_coeff @dihedral:X-os-sh-X fourier 1 1.8 2 0.0 + dihedral_coeff @dihedral:X-os-s4-X fourier 1 1.65 3 0.0 + dihedral_coeff @dihedral:X-os-sx-X fourier 1 1.65 3 0.0 + dihedral_coeff @dihedral:X-os-s6-X fourier 1 1.2 2 180.0 + dihedral_coeff @dihedral:X-os-sy-X fourier 1 1.2 2 180.0 + dihedral_coeff @dihedral:X-os-p2-X fourier 2 3.0 2 180.0 2.0 1 180.0 + dihedral_coeff @dihedral:X-os-pe-X fourier 2 3.0 2 180.0 2.0 1 180.0 + dihedral_coeff @dihedral:X-os-pf-X fourier 2 3.0 2 180.0 2.0 1 180.0 + dihedral_coeff @dihedral:X-os-p3-X fourier 1 2.2 2 0.0 + dihedral_coeff @dihedral:X-os-p4-X fourier 1 1.05 2 180.0 + dihedral_coeff @dihedral:X-os-px-X fourier 1 1.05 2 180.0 + dihedral_coeff @dihedral:X-os-p5-X fourier 1 0.8 2 0.0 + dihedral_coeff @dihedral:X-os-py-X fourier 1 0.8 2 0.0 + dihedral_coeff @dihedral:X-p2-p2-X fourier 1 6.6 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-p2-pe-X fourier 1 6.6 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-p2-pf-X fourier 1 6.6 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-p2-pc-X fourier 1 6.6 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-p2-pd-X fourier 1 6.6 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-pe-pe-X fourier 1 1.2 2 180.0 # single bond + dihedral_coeff @dihedral:X-pf-pf-X fourier 1 1.2 2 180.0 # single bond + dihedral_coeff @dihedral:X-pc-pc-X fourier 1 7.2 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-pd-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-pc-pd-X fourier 1 7.2 2 180.0 # estimated, intrpol. + dihedral_coeff @dihedral:X-p2-p3-X fourier 1 1.2 1 0.0 + dihedral_coeff @dihedral:X-pe-p3-X fourier 1 1.2 1 0.0 + dihedral_coeff @dihedral:X-pf-p3-X fourier 1 1.2 1 0.0 + dihedral_coeff @dihedral:X-p2-p4-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-pe-px-X fourier 1 2.45 2 0.0 + dihedral_coeff @dihedral:X-pf-px-X fourier 1 2.45 2 0.0 + dihedral_coeff @dihedral:X-p2-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-pe-py-X fourier 1 1.9 1 0.0 + dihedral_coeff @dihedral:X-pf-py-X fourier 1 1.9 1 0.0 + dihedral_coeff @dihedral:X-p2-sh-X fourier 1 1.4 2 180.0 + dihedral_coeff @dihedral:X-pe-sh-X fourier 1 1.4 2 180.0 + dihedral_coeff @dihedral:X-pf-sh-X fourier 1 1.4 2 180.0 + dihedral_coeff @dihedral:X-p2-ss-X fourier 1 1.4 2 180.0 + dihedral_coeff @dihedral:X-pe-ss-X fourier 1 1.4 2 180.0 + dihedral_coeff @dihedral:X-pf-ss-X fourier 1 1.4 2 180.0 + dihedral_coeff @dihedral:X-p2-s4-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-pe-sx-X fourier 1 1.5 2 0.0 + dihedral_coeff @dihedral:X-pf-sx-X fourier 1 1.5 2 0.0 + dihedral_coeff @dihedral:X-p2-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-pe-sy-X fourier 1 0.4 3 180.0 + dihedral_coeff @dihedral:X-pf-sy-X fourier 1 0.4 3 180.0 + dihedral_coeff @dihedral:X-p3-p3-X fourier 1 0.5 3 0.0 + dihedral_coeff @dihedral:X-p3-p4-X fourier 1 0.9 1 0.0 + dihedral_coeff @dihedral:X-p3-px-X fourier 1 0.9 1 0.0 + dihedral_coeff @dihedral:X-p3-p5-X fourier 1 1.83333333333 2 180.0 + dihedral_coeff @dihedral:X-p3-py-X fourier 1 1.83333333333 2 180.0 + dihedral_coeff @dihedral:X-p3-sh-X fourier 1 4.6 2 0.0 + dihedral_coeff @dihedral:X-p3-ss-X fourier 1 1.15 3 0.0 + dihedral_coeff @dihedral:X-p3-s4-X fourier 1 3.85 2 0.0 + dihedral_coeff @dihedral:X-p3-sx-X fourier 1 3.85 2 0.0 + dihedral_coeff @dihedral:X-p3-s6-X fourier 1 0.266666666667 3 0.0 + dihedral_coeff @dihedral:X-p3-sy-X fourier 1 0.266666666667 3 0.0 + dihedral_coeff @dihedral:X-p4-p4-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-px-px-X fourier 1 1.45 2 180.0 + dihedral_coeff @dihedral:X-p4-p5-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-px-py-X fourier 1 0.316666666667 2 180.0 + dihedral_coeff @dihedral:X-p4-s4-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-px-sx-X fourier 1 0.85 1 0.0 + dihedral_coeff @dihedral:X-p4-s6-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-px-sy-X fourier 1 0.116666666667 3 0.0 + dihedral_coeff @dihedral:X-p4-sh-X fourier 1 0.25 1 180.0 + dihedral_coeff @dihedral:X-px-sh-X fourier 1 0.25 1 180.0 + dihedral_coeff @dihedral:X-p4-ss-X fourier 1 0.6 2 180.0 + dihedral_coeff @dihedral:X-px-ss-X fourier 1 0.6 2 180.0 + dihedral_coeff @dihedral:X-p5-p5-X fourier 1 6.66666666667 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-py-py-X fourier 1 0.6 2 0.0 + dihedral_coeff @dihedral:X-p5-sh-X fourier 1 0.3 3 0.0 + dihedral_coeff @dihedral:X-py-sh-X fourier 1 0.3 3 0.0 + dihedral_coeff @dihedral:X-p5-ss-X fourier 1 3.8 2 180.0 + dihedral_coeff @dihedral:X-py-ss-X fourier 1 3.8 2 180.0 + dihedral_coeff @dihedral:X-p5-s4-X fourier 1 6.66666666667 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-py-sx-X fourier 1 0.266666666667 3 0.0 + dihedral_coeff @dihedral:X-p5-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-py-sy-X fourier 1 0.277777777778 3 0.0 + dihedral_coeff @dihedral:X-sh-sh-X fourier 1 5.6 3 0.0 + dihedral_coeff @dihedral:X-sh-ss-X fourier 1 5.3 3 0.0 + dihedral_coeff @dihedral:X-sh-s4-X fourier 1 0.7 3 0.0 + dihedral_coeff @dihedral:X-sh-sx-X fourier 1 0.7 3 0.0 + dihedral_coeff @dihedral:X-sh-s6-X fourier 1 4.66666666667 2 180.0 + dihedral_coeff @dihedral:X-sh-sy-X fourier 1 4.66666666667 2 180.0 + dihedral_coeff @dihedral:X-ss-ss-X fourier 1 0.0 3 0.0 + dihedral_coeff @dihedral:X-ss-s4-X fourier 1 0.3 3 0.0 + dihedral_coeff @dihedral:X-ss-sx-X fourier 1 0.3 3 0.0 + dihedral_coeff @dihedral:X-ss-s6-X fourier 1 3.06666666667 2 180.0 + dihedral_coeff @dihedral:X-ss-sy-X fourier 1 3.06666666667 2 180.0 + dihedral_coeff @dihedral:X-s4-s4-X fourier 1 6.65 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-sx-sx-X fourier 1 0.625 3 0.0 + dihedral_coeff @dihedral:X-s4-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-sx-sy-X fourier 1 4.33333333333 2 180.0 + dihedral_coeff @dihedral:X-s6-s6-X fourier 1 6.66666666667 2 180.0 # estimated !!! + dihedral_coeff @dihedral:X-sy-sy-X fourier 1 0.155555555556 2 180.0 + dihedral_coeff @dihedral:X-cf-pe-X fourier 1 6.65 2 180.0 # NEW + dihedral_coeff @dihedral:X-nd-os-X fourier 1 4.8 2 180.0 # NEW + dihedral_coeff @dihedral:X-nd-ss-X fourier 1 4.8 2 180.0 # NEW + dihedral_coeff @dihedral:X-nf-pe-X fourier 1 5.4 2 180.0 # NEW + dihedral_coeff @dihedral:c2-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 + dihedral_coeff @dihedral:c2-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 + dihedral_coeff @dihedral:ce-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 + dihedral_coeff @dihedral:ce-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 + dihedral_coeff @dihedral:cf-ne-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 + dihedral_coeff @dihedral:cf-nf-p5-o fourier 2 0.0 3 0.0 2.3 1 0.0 # TorType=1 + dihedral_coeff @dihedral:hn-n-c-o fourier 2 2.5 2 180.0 2.0 1 0.0 # JCC,7,(1986),230 TorType=1 + dihedral_coeff @dihedral:c3-n3-p5-o fourier 2 3.0 2 180.0 2.3 3 0.0 # TorType=1 + dihedral_coeff @dihedral:oh-p5-os-c3 fourier 2 0.25 3 0.0 1.2 2 0.0 # JCC,7,(1986),230 TorType=1 + dihedral_coeff @dihedral:h1-c3-c-o fourier 2 0.8 1 0.0 0.08 3 180.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:ho-oh-c-o fourier 2 2.3 2 180.0 1.9 1 0.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:c2-c2-c-o fourier 2 2.175 2 180.0 0.3 3 0.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:c3-c3-os-c fourier 2 0.383 3 0.0 0.8 1 180.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:c3-os-c3-na fourier 2 0.383 3 0.0 0.65 2 0.0 # parm98.dat, TC,PC,PAK TorType=1 + dihedral_coeff @dihedral:o-c-os-c3 fourier 2 2.7 2 180.0 1.4 1 180.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:os-c3-na-c2 fourier 2 0.0 2 0.0 2.5 1 0.0 # parm98, TC,PC,PAK TorType=1 + dihedral_coeff @dihedral:h1-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:h1-c3-c3-oh fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:h1-c3-c3-f fourier 2 0.0 3 0.0 0.19 1 0.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:h1-c3-c3-cl fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:h1-c3-c3-br fourier 2 0.0 3 0.0 0.55 1 0.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:hc-c3-c3-os fourier 2 0.0 3 0.0 0.25 1 0.0 # Junmei et al, 1999 TorType=1 + dihedral_coeff @dihedral:c3-n4-c3-ca fourier 2 0.156 3 0.0 0.7 2 0.0 # Junmei, 2015 TorType=1 + dihedral_coeff @dihedral:oh-c3-c3-n4 fourier 2 0.144 3 0.0 1.3 2 0.0 # Junmei, 2015 TorType=1 + dihedral_coeff @dihedral:c3-c3-n4-c3 fourier 1 0.156 3 0.0 # Junmei, 2015 TorType=1 + dihedral_coeff @dihedral:c3-c-os-p5 fourier 2 2.7 2 180.0 2.0 1 180.0 # Junmei, 2015 TorType=1 + dihedral_coeff @dihedral:c-os-p5-o fourier 3 0.8 2 0.0 1.1 1 0.0 0.5 3 180.0 # Junmei, 2015 TorType=1 + dihedral_coeff @dihedral:c3-c3-os-p5 fourier 2 0.383 3 0.0 3.95 1 180.0 # Junmei, 2015 TorType=1 + dihedral_coeff @dihedral:c3-os-p5-o fourier 2 0.8 2 0.0 0.55 3 0.0 # Junmei, 2015 TorType=1 + dihedral_coeff @dihedral:ca-ca-os-p5 fourier 1 1.75 2 180.0 # Junmei, 2015 TorType=1 + dihedral_coeff @dihedral:ca-os-p5-o fourier 2 0.8 2 180.0 0.1 3 0.0 # Junmei, 2015 TorType=1 + dihedral_coeff @dihedral:br-c3-c3-br fourier 2 0.5 3 0.0 1.82 1 0.0 # m9 GA AUE=0.9626 RMSE=1.1958 TorType=2 + dihedral_coeff @dihedral:c-n-c2-c2 fourier 2 1.57 2 180.0 1.53 1 180.0 # c25 GA AUE=0.3367 RMSE=0.3900 TorType=2 + dihedral_coeff @dihedral:c3-ss-c2-c2 fourier 2 1.28 2 180.0 1.2 3 180.0 # c39 GA AUE=0.3908 RMSE=0.4760 TorType=2 + dihedral_coeff @dihedral:c3-c2-c2-c3 fourier 2 5.29 2 180.0 0.4 1 180.0 # c22 GA AUE=2.0091 RMSE=3.0745 TorType=2 + dihedral_coeff @dihedral:c3-c3-c3-c3 fourier 3 0.13 3 0.0 0.29 2 180.0 0.11 1 0.0 # c42 GA AUE=0.2975 RMSE=0.3306 TorType=2 + dihedral_coeff @dihedral:n-c-c3-c3 fourier 2 0.0 4 180.0 0.71 2 180.0 # p20 GA AUE=0.5445 RMSE=0.7015 TorType=2 + dihedral_coeff @dihedral:c3-os-c3-c3 fourier 2 0.24 3 0.0 0.16 2 0.0 # p29 GA AUE=0.4256 RMSE=0.5201 TorType=2 + dihedral_coeff @dihedral:ca-nh-n3-c3 fourier 1 1.12 2 0.0 # c115 SS AUE=2.2848 RMSE=2.9445 TorType=2 + dihedral_coeff @dihedral:hs-sh-ss-c3 fourier 2 1.6 3 0.0 2.81 2 0.0 # c223 GA AUE=0.7163 RMSE=0.8348 TorType=2 + dihedral_coeff @dihedral:ho-oh-nh-ca fourier 2 1.43 1 0.0 0.5 2 0.0 # c156 GA AUE=0.4441 RMSE=0.5406 TorType=2 + dihedral_coeff @dihedral:cl-c3-c3-cl fourier 2 0.5 3 0.0 0.93 1 0.0 # m8 GA AUE=0.9322 RMSE=1.0556 TorType=2 + dihedral_coeff @dihedral:c-n-c3-c3 fourier 3 0.1 4 180.0 0.17 3 0.0 1.02 1 180.0 # p19 GA AUE=0.2882 RMSE=0.4031 TorType=2 + dihedral_coeff @dihedral:c2-p2-n-c fourier 2 1.48 2 180.0 2.15 1 180.0 # c88 GA AUE=0.5049 RMSE=0.6214 TorType=2 + dihedral_coeff @dihedral:f-c3-c3-f fourier 2 1.0 3 0.0 0.64 1 180.0 # m7 GA AUE=1.3130 RMSE=1.6963 TorType=2 + dihedral_coeff @dihedral:hc-c3-c2-c2 fourier 2 0.36 3 180.0 1.47 1 0.0 # c23 GA AUE=0.0738 RMSE=0.0893 TorType=2 + dihedral_coeff @dihedral:hc-c3-c3-br fourier 2 0.21 3 0.0 0.08 1 0.0 # m5 GA AUE=0.2036 RMSE=0.2389 TorType=2 + dihedral_coeff @dihedral:hc-c3-c3-c3 fourier 1 0.08 3 0.0 # m2 SS AUE=0.2468 RMSE=0.2989 TorType=2 + dihedral_coeff @dihedral:hc-c3-c3-cl fourier 2 0.22 3 0.0 0.25 1 180.0 # m4 GA AUE=0.1732 RMSE=0.2055 TorType=2 + dihedral_coeff @dihedral:hc-c3-c3-f fourier 2 0.22 3 0.0 1.97 1 180.0 # m3 GA AUE=0.0868 RMSE=0.1021 TorType=2 + dihedral_coeff @dihedral:hc-c3-c3-hc fourier 1 0.12 3 0.0 # m1 SS AUE=0.2420 RMSE=0.2944 TorType=2 + dihedral_coeff @dihedral:hc-c3-c3-oh fourier 2 0.18 3 0.0 0.51 1 0.0 # m11 GA AUE=0.1021 RMSE=0.1307 TorType=2 + dihedral_coeff @dihedral:n-c-c3-n fourier 2 0.1 1 180.0 2.12 2 180.0 # p17 GA AUE=0.9129 RMSE=1.0401 TorType=2 + dihedral_coeff @dihedral:oh-c3-c3-os fourier 3 1.01 3 0.0 0.0 2 0.0 0.02 1 180.0 # suger5ring,suger6ring GA AUE=0.6597 RMSE=0.8978 TorType=2 + dihedral_coeff @dihedral:os-p5-os-c3 fourier 2 0.0 3 0.0 2.61 2 0.0 # c191 GA AUE=0.2324 RMSE=0.3542 TorType=2 + dihedral_coeff @dihedral:c3-n-c-c3 fourier 2 0.26 2 180.0 0.5 1 0.0 # c5 GA AUE=0.9706 RMSE=1.2796 TorType=2 + dihedral_coeff @dihedral:c3-os-c-c3 fourier 3 1.58 1 180.0 3.18 2 180.0 0.73 3 0.0 # c13 GA AUE=0.2469 RMSE=0.2990 TorType=2 + dihedral_coeff @dihedral:hs-sh-c-c3 fourier 2 1.08 2 180.0 1.92 1 180.0 # c18 GA AUE=0.2126 RMSE=0.3029 TorType=2 + dihedral_coeff @dihedral:os-c3-os-c3 fourier 3 0.0 3 180.0 1.24 2 0.0 0.97 1 180.0 # cococ,lactose2,t12 GA AUE=0.8913 RMSE=1.4261 TorType=2 + dihedral_coeff @dihedral:c3-ss-ss-c3 fourier 2 3.15 2 0.0 0.89 3 0.0 # c226,p2 GA AUE=0.4785 RMSE=0.5249 TorType=2 + dihedral_coeff @dihedral:o-c-c3-hc fourier 2 0.83 1 0.0 0.04 3 180.0 # CH3COO,CH3COOH GA AUE=0.0144 RMSE=0.0193 TorType=2 + dihedral_coeff @dihedral:ho-oh-c3-c3 fourier 1 0.0 3 0.0 # m19 SS AUE=0.1539 RMSE=0.2110 TorType=2 + dihedral_coeff @dihedral:oh-c3-c3-oh fourier 2 0.9 3 0.0 1.13 2 0.0 # p5,ch2oh2 GA AUE=0.9894 RMSE=1.1930 TorType=2 + dihedral_coeff @dihedral:os-c3-c3-os fourier 3 0.0 3 0.0 0.0 2 180.0 0.17 1 180.0 # p28,suger5ring,suger6ring,coccoc GA AUE=1.1750 RMSE=1.6708 TorType=2 + dihedral_coeff @dihedral:c1-c1-c3-c1 fourier 1 0.0 2 0.0 # t5 SS AUE=0.0048 RMSE=0.0058 TorType=3 + dihedral_coeff @dihedral:c2-c2-c3-c2 fourier 1 0.112 2 0.0 # t4 SS AUE=0.5917 RMSE=0.7276 TorType=3 + dihedral_coeff @dihedral:c2-ce-ca-ca fourier 1 0.505 2 180.0 # add6f SS AUE=0.2273 RMSE=0.3302 TorType=3 + dihedral_coeff @dihedral:c2-ce-ce-c3 fourier 1 0.5 2 180.0 # set1_2 SS AUE=0.6541 RMSE=0.8643 TorType=3 + dihedral_coeff @dihedral:c2-cf-cd-cc fourier 1 0.5 2 180.0 # add6d SS AUE=0.3708 RMSE=0.4956 TorType=3 + dihedral_coeff @dihedral:c2-n2-c3-n2 fourier 2 1.57 2 180.0 2.73 1 180.0 # t14 GA AUE=1.3428 RMSE=1.6221 TorType=3 + dihedral_coeff @dihedral:c2-n2-na-cd fourier 1 1.575 2 180.0 # c99 SS AUE=0.2455 RMSE=0.3271 TorType=3 + dihedral_coeff @dihedral:c2-n2-n-c fourier 1 2.79 1 180.0 # c80 SS AUE=2.1704 RMSE=2.7351 TorType=3 + dihedral_coeff @dihedral:c2-n2-nh-c2 fourier 1 1.2 2 0.0 # set3_6 SS AUE=1.7161 RMSE=2.4147 TorType=3 + dihedral_coeff @dihedral:c2-ne-ca-ca fourier 1 0.495 3 0.0 # c63 SS AUE=1.1301 RMSE=1.4142 TorType=3 + dihedral_coeff @dihedral:c2-ne-ce-c2 fourier 1 0.17 2 180.0 # c26 SS AUE=0.7462 RMSE=0.9083 TorType=3 + dihedral_coeff @dihedral:c2-ne-ce-c3 fourier 1 0.82 2 0.0 # set1_6 SS AUE=0.2966 RMSE=0.4200 TorType=3 + dihedral_coeff @dihedral:c2-nh-c2-c2 fourier 1 0.98 2 180.0 # set3_2 SS AUE=0.5762 RMSE=0.7682 TorType=3 + dihedral_coeff @dihedral:c2-nh-c2-c3 fourier 1 3.14 2 180.0 # set3_26 SS AUE=0.5612 RMSE=0.7360 TorType=3 + dihedral_coeff @dihedral:c2-nh-c3-h1 fourier 1 0.4 3 0.0 # set3_3 SS AUE=0.2455 RMSE=0.3092 TorType=3 + dihedral_coeff @dihedral:c2-nh-ca-ca fourier 1 0.55 2 180.0 # set3_4 SS AUE=0.8992 RMSE=1.3720 TorType=3 + dihedral_coeff @dihedral:c2-nh-nh-c2 fourier 1 2.93 3 0.0 # set3_24 SS AUE=2.3906 RMSE=3.0117 TorType=3 + dihedral_coeff @dihedral:c2-p2-c3-p2 fourier 1 2.07 1 180.0 # t18 SS AUE=0.4761 RMSE=0.6635 TorType=3 + dihedral_coeff @dihedral:c2-p2-n4-hn fourier 1 0.0 3 180.0 # c133 SS AUE=0.2623 RMSE=0.3265 TorType=3 + dihedral_coeff @dihedral:c2-p2-na-cc fourier 1 1.83 2 180.0 # c146 SS AUE=0.3236 RMSE=0.3673 TorType=3 + dihedral_coeff @dihedral:c2-p2-nh-c2 fourier 1 1.33 2 180.0 # set3_14 SS AUE=0.4660 RMSE=0.7730 TorType=3 + dihedral_coeff @dihedral:c2-p2-nh-c3 fourier 1 2.4 2 180.0 # c119 SS AUE=1.0662 RMSE=1.4725 TorType=3 + dihedral_coeff @dihedral:c2-p2-nh-ca fourier 1 1.88 1 180.0 # c158 SS AUE=1.5854 RMSE=1.8810 TorType=3 + dihedral_coeff @dihedral:c2-pe-ca-ca fourier 1 1.065 2 180.0 # c71 SS AUE=0.2838 RMSE=0.3291 TorType=3 + dihedral_coeff @dihedral:c2-pe-ce-c2 fourier 1 0.825 2 180.0 # c34 SS AUE=0.3082 RMSE=0.3467 TorType=3 + dihedral_coeff @dihedral:c2-pe-ce-c3 fourier 1 3.64 1 180.0 # set1_14 SS AUE=0.2869 RMSE=0.3329 TorType=3 + dihedral_coeff @dihedral:c2-pe-ne-c2 fourier 1 0.29 1 0.0 # c104 SS AUE=0.4118 RMSE=0.5379 TorType=3 + dihedral_coeff @dihedral:c2-pe-pe-c2 fourier 1 0.68 2 180.0 # c196 SS AUE=0.2486 RMSE=0.3241 TorType=3 + dihedral_coeff @dihedral:c3-c2-nh-ca fourier 2 1.16 2 180.0 1.88 1 0.0 # set1_10 GA AUE=0.3625 RMSE=0.5970 TorType=3 + dihedral_coeff @dihedral:c3-c3-c3-hc fourier 1 0.08 3 0.0 # t2 SS AUE=0.2507 RMSE=0.3027 TorType=3 + dihedral_coeff @dihedral:c3-c3-cc-ca fourier 1 0.082 3 0.0 # p3 SS AUE=0.4586 RMSE=0.5633 TorType=3 + dihedral_coeff @dihedral:c3-c3-n-c fourier 3 0.65 4 180.0 0.03 3 180.0 2.26 1 0.0 # sialic2 GA AUE=1.1541 RMSE=1.2847 TorType=3 + dihedral_coeff @dihedral:c3-c-c3-c3 fourier 1 0.332 2 180.0 # p10 SS AUE=0.3226 RMSE=0.4401 TorType=3 + dihedral_coeff @dihedral:c3-c-ce-c3 fourier 1 4.11 2 0.0 # set3_25 SS AUE=0.6933 RMSE=1.1187 TorType=3 + dihedral_coeff @dihedral:c3-ce-ce-c3 fourier 1 0.5 2 180.0 # set3_22 SS AUE=1.0809 RMSE=1.3455 TorType=3 + dihedral_coeff @dihedral:c3-n2-c2-c3 fourier 1 10.37 2 180.0 # c7 SS AUE=1.1629 RMSE=1.3902 TorType=3 + dihedral_coeff @dihedral:c3-n3-n3-c3 fourier 1 2.31 2 0.0 # c112 SS AUE=0.8815 RMSE=1.0390 TorType=3 + dihedral_coeff @dihedral:c3-n3-nh-c2 fourier 1 1.355 2 0.0 # set3_7 SS AUE=1.4104 RMSE=1.6750 TorType=3 + dihedral_coeff @dihedral:c3-n4-ca-ca fourier 1 1.495 2 0.0 # c65 SS AUE=0.2872 RMSE=0.3575 TorType=3 + dihedral_coeff @dihedral:c3-n4-n4-c3 fourier 1 0.244 3 0.0 # c127 SS AUE=0.6207 RMSE=0.7993 TorType=3 + dihedral_coeff @dihedral:c3-nh-c2-c2 fourier 2 0.95 2 180.0 1.12 3 180.0 # c27 GA AUE=0.7690 RMSE=1.0440 TorType=3 + dihedral_coeff @dihedral:c3-nh-c2-c3 fourier 1 2.495 2 180.0 # set1_7 SS AUE=0.8853 RMSE=1.2321 TorType=3 + dihedral_coeff @dihedral:c3-os-c2-c2 fourier 2 2.52 2 180.0 2.0 1 180.0 # c33 GA AUE=0.9155 RMSE=1.0796 TorType=3 + dihedral_coeff @dihedral:c3-os-c2-c3 fourier 1 4.79 2 180.0 # set1_13 SS AUE=0.9973 RMSE=1.5097 TorType=3 + dihedral_coeff @dihedral:c3-os-c3-h1 fourier 1 0.337 3 0.0 # c52 SS AUE=0.2706 RMSE=0.3300 TorType=3 + dihedral_coeff @dihedral:c3-os-ca-ca fourier 1 1.61 2 180.0 # c70 SS AUE=0.3151 RMSE=0.3580 TorType=3 + dihedral_coeff @dihedral:c3-os-n2-c2 fourier 2 2.2 2 180.0 0.9 3 180.0 # c103 SS AUE=1.2430 RMSE=1.4817 TorType=3 + dihedral_coeff @dihedral:c3-os-n3-c3 fourier 1 0.84 2 0.0 # c118 SS AUE=0.7374 RMSE=0.9683 TorType=3 + dihedral_coeff @dihedral:c3-os-n4-c3 fourier 1 0.62 3 180.0 # c132 SS AUE=0.8090 RMSE=0.9444 TorType=3 + dihedral_coeff @dihedral:c3-os-na-cc fourier 1 0.19 2 0.0 # c145 SS AUE=0.2720 RMSE=0.3305 TorType=3 + dihedral_coeff @dihedral:c3-os-n-c fourier 1 0.42 2 0.0 # c87 SS AUE=0.3019 RMSE=0.3567 TorType=3 + dihedral_coeff @dihedral:c3-os-nh-c2 fourier 1 1.15 1 0.0 # set3_13 SS AUE=0.9655 RMSE=1.1845 TorType=3 + dihedral_coeff @dihedral:c3-os-nh-ca fourier 1 0.5 1 0.0 # c157 SS AUE=0.8647 RMSE=1.0585 TorType=3 + dihedral_coeff @dihedral:c3-os-no-o fourier 1 2.515 2 180.0 # c168 SS AUE=0.3706 RMSE=0.4248 TorType=3 + dihedral_coeff @dihedral:c3-os-oh-ho fourier 1 1.01 2 0.0 # c178 SS AUE=0.2810 RMSE=0.3796 TorType=3 + dihedral_coeff @dihedral:c3-os-os-c3 fourier 1 0.38 1 0.0 # c187 SS AUE=0.4838 RMSE=0.6593 TorType=3 + dihedral_coeff @dihedral:c3-os-p2-c2 fourier 2 2.94 2 180.0 1.85 1 180.0 # c188 GA AUE=0.3661 RMSE=0.4565 TorType=3 + dihedral_coeff @dihedral:c3-p3-c2-c2 fourier 1 0.297 2 0.0 # c35 SS AUE=1.0902 RMSE=1.4763 TorType=3 + dihedral_coeff @dihedral:c3-p3-c2-c3 fourier 1 0.95 2 180.0 # set1_15 SS AUE=0.4182 RMSE=0.4905 TorType=3 + dihedral_coeff @dihedral:c3-p3-ca-ca fourier 1 0.177 2 180.0 # c72 SS AUE=0.2797 RMSE=0.3319 TorType=3 + dihedral_coeff @dihedral:c3-p3-n2-c2 fourier 1 5.0 2 180.0 # c105 SS AUE=0.8649 RMSE=1.0889 TorType=3 + dihedral_coeff @dihedral:c3-p3-n3-c3 fourier 1 2.85 2 0.0 # c120 SS AUE=0.8776 RMSE=1.2067 TorType=3 + dihedral_coeff @dihedral:c3-p3-n4-c3 fourier 1 0.067 3 0.0 # c134 SS AUE=0.1760 RMSE=0.2433 TorType=3 + dihedral_coeff @dihedral:c3-p3-na-cc fourier 1 1.025 2 0.0 # c147 SS AUE=0.2741 RMSE=0.3331 TorType=3 + dihedral_coeff @dihedral:c3-p3-n-c fourier 1 1.83 2 0.0 # c89 SS AUE=0.9690 RMSE=1.3708 TorType=3 + dihedral_coeff @dihedral:c3-p3-nh-c2 fourier 1 1.85 2 0.0 # set3_15 SS AUE=0.8611 RMSE=0.9832 TorType=3 + dihedral_coeff @dihedral:c3-p3-no-o fourier 1 1.4 2 180.0 # c170 SS AUE=0.5082 RMSE=0.5728 TorType=3 + dihedral_coeff @dihedral:c3-p3-oh-ho fourier 1 0.24 3 180.0 # c180 SS AUE=0.9983 RMSE=1.2838 TorType=3 + dihedral_coeff @dihedral:c3-p3-p2-c2 fourier 1 0.2 1 0.0 # c197 SS AUE=0.5014 RMSE=0.7016 TorType=3 + dihedral_coeff @dihedral:c3-p3-p3-c3 fourier 1 0.375 3 0.0 # c204 SS AUE=0.8032 RMSE=0.9405 TorType=3 + dihedral_coeff @dihedral:c3-p4-n3-c3 fourier 1 1.778 2 180.0 # c121 SS AUE=1.1246 RMSE=1.4091 TorType=3 + dihedral_coeff @dihedral:c3-p4-n4-hn fourier 1 0.005 3 0.0 # c135 SS AUE=0.2627 RMSE=0.3254 TorType=3 + dihedral_coeff @dihedral:c3-p4-na-cc fourier 2 1.0 3 0.0 0.64 2 180.0 # c148 GA AUE=0.9954 RMSE=1.1119 TorType=3 + dihedral_coeff @dihedral:c3-p4-nh-c2 fourier 1 0.9 1 0.0 # set3_16 SS AUE=1.0315 RMSE=1.1976 TorType=3 + dihedral_coeff @dihedral:c3-p4-nh-ca fourier 2 0.0 3 180.0 0.84 2 180.0 # c160 GA AUE=1.0676 RMSE=1.4622 TorType=3 + dihedral_coeff @dihedral:c3-p4-os-c3 fourier 1 0.6 2 180.0 # c190 SS AUE=0.5663 RMSE=0.6640 TorType=3 + dihedral_coeff @dihedral:c3-p4-p3-c3 fourier 1 1.4 1 0.0 # c205 SS AUE=0.7593 RMSE=0.9141 TorType=3 + dihedral_coeff @dihedral:c3-px-ca-ca fourier 1 0.432 2 180.0 # c73 SS AUE=0.4755 RMSE=0.6108 TorType=3 + dihedral_coeff @dihedral:c3-px-c-c3 fourier 2 0.0 2 0.0 0.58 1 180.0 # c16 GA AUE=1.0361 RMSE=1.3175 TorType=3 + dihedral_coeff @dihedral:c3-px-ce-c2 fourier 1 1.13 2 0.0 # c36 SS AUE=1.2444 RMSE=1.6024 TorType=3 + dihedral_coeff @dihedral:c3-px-ce-c3 fourier 1 0.81 2 180.0 # set1_16 SS AUE=0.9969 RMSE=1.2788 TorType=3 + dihedral_coeff @dihedral:c3-px-ne-c2 fourier 2 0.61 3 0.0 1.44 1 0.0 # c106 GA AUE=1.6606 RMSE=2.1207 TorType=3 + dihedral_coeff @dihedral:c3-px-pe-c2 fourier 1 1.565 2 0.0 # c198 SS AUE=1.0967 RMSE=1.2917 TorType=3 + dihedral_coeff @dihedral:c3-s4-c3-h1 fourier 1 0.117 3 0.0 # c59 SS AUE=0.2210 RMSE=0.2792 TorType=3 + dihedral_coeff @dihedral:c3-s4-n3-c3 fourier 1 3.1 2 0.0 # c125 SS AUE=1.3654 RMSE=1.8896 TorType=3 + dihedral_coeff @dihedral:c3-s4-n4-c3 fourier 1 0.2 3 0.0 # c139 SS AUE=0.7713 RMSE=0.9400 TorType=3 + dihedral_coeff @dihedral:c3-s4-na-cc fourier 1 0.55 2 0.0 # c152 SS AUE=0.5159 RMSE=0.7408 TorType=3 + dihedral_coeff @dihedral:c3-s4-nh-c2 fourier 3 0.235 2 180.0 0.5 3 0.0 1.302 1 0.0 # set3_20 GA AUE=1.5742 RMSE=1.9736 TorType=3 + dihedral_coeff @dihedral:c3-s4-no-o fourier 1 1.13 2 180.0 # c175 SS AUE=0.7753 RMSE=0.8760 TorType=3 + dihedral_coeff @dihedral:c3-s4-oh-ho fourier 1 0.0 1 180.0 # c185 SS AUE=1.7272 RMSE=2.1061 TorType=3 + dihedral_coeff @dihedral:c3-s4-os-c3 fourier 1 1.31 1 180.0 # c194 SS AUE=0.9618 RMSE=1.1506 TorType=3 + dihedral_coeff @dihedral:c3-s4-p3-c3 fourier 1 2.22 2 0.0 # c209 SS AUE=1.9189 RMSE=2.5861 TorType=3 + dihedral_coeff @dihedral:c3-s4-sh-hs fourier 2 0.0 3 0.0 0.56 2 180.0 # c224 GA AUE=1.1511 RMSE=1.3863 TorType=3 + dihedral_coeff @dihedral:c3-s4-ss-c3 fourier 1 0.05 3 0.0 # c227 SS AUE=0.7707 RMSE=0.9378 TorType=3 + dihedral_coeff @dihedral:c3-s6-c3-h1 fourier 1 0.089 3 0.0 # c60 SS AUE=0.0648 RMSE=0.0808 TorType=3 + dihedral_coeff @dihedral:c3-s6-n3-c3 fourier 1 3.61 2 0.0 # c126 SS AUE=1.8933 RMSE=2.6424 TorType=3 + dihedral_coeff @dihedral:c3-s6-n4-c3 fourier 1 1.47 1 0.0 # c140 SS AUE=0.2994 RMSE=0.3260 TorType=3 + dihedral_coeff @dihedral:c3-s6-na-cc fourier 1 3.938 2 180.0 # c153 SS AUE=0.8118 RMSE=1.0393 TorType=3 + dihedral_coeff @dihedral:c3-s6-n-c fourier 1 0.768 2 180.0 # c95 SS AUE=0.4645 RMSE=0.6488 TorType=3 + dihedral_coeff @dihedral:c3-s6-nh-c2 fourier 1 0.667 2 0.0 # set3_21 SS AUE=1.6191 RMSE=2.2150 TorType=3 + dihedral_coeff @dihedral:c3-s6-no-o fourier 1 0.348 2 0.0 # c176 SS AUE=0.2701 RMSE=0.3306 TorType=3 + dihedral_coeff @dihedral:c3-s6-oh-ho fourier 1 11.69 1 180.0 # c186 SS AUE=0.6401 RMSE=0.8081 TorType=3 + dihedral_coeff @dihedral:c3-s6-os-c3 fourier 1 0.533 2 180.0 # c195 SS AUE=0.9691 RMSE=1.1571 TorType=3 + dihedral_coeff @dihedral:c3-s6-p3-c3 fourier 1 0.183 3 0.0 # c210 SS AUE=0.5556 RMSE=0.6476 TorType=3 + dihedral_coeff @dihedral:c3-s6-sh-hs fourier 1 4.317 2 180.0 # c225 SS AUE=1.0170 RMSE=1.0970 TorType=3 + dihedral_coeff @dihedral:c3-s6-ss-c3 fourier 1 2.4 2 180.0 # c228 SS AUE=0.8201 RMSE=1.0146 TorType=3 + dihedral_coeff @dihedral:c3-ss-c2-c3 fourier 1 2.025 2 180.0 # set1_19 SS AUE=0.5269 RMSE=0.6098 TorType=3 + dihedral_coeff @dihedral:c3-ss-c3-c3 fourier 1 0.167 3 0.0 # p9 SS AUE=0.4614 RMSE=0.5750 TorType=3 + dihedral_coeff @dihedral:c3-ss-c3-h1 fourier 1 0.22 3 0.0 # c58 SS AUE=0.2551 RMSE=0.3303 TorType=3 + dihedral_coeff @dihedral:c3-ss-ca-ca fourier 1 0.75 2 180.0 # c76 SS AUE=0.2509 RMSE=0.3297 TorType=3 + dihedral_coeff @dihedral:c3-ss-n2-c2 fourier 2 1.35 2 180.0 1.38 1 180.0 # c109 GA AUE=0.6324 RMSE=0.7825 TorType=3 + dihedral_coeff @dihedral:c3-ss-n3-c3 fourier 1 2.68 2 0.0 # c124 SS AUE=1.0072 RMSE=1.2488 TorType=3 + dihedral_coeff @dihedral:c3-ss-n4-c3 fourier 1 0.39 3 0.0 # c138 SS AUE=0.3868 RMSE=0.4909 TorType=3 + dihedral_coeff @dihedral:c3-ss-n-c fourier 1 0.5 2 0.0 # c93 SS AUE=0.5560 RMSE=0.7560 TorType=3 + dihedral_coeff @dihedral:c3-ss-nh-c2 fourier 1 1.1 2 0.0 # set3_19 SS AUE=0.9372 RMSE=1.1240 TorType=3 + dihedral_coeff @dihedral:c3-ss-no-o fourier 1 2.295 2 180.0 # c174 SS AUE=0.3406 RMSE=0.3839 TorType=3 + dihedral_coeff @dihedral:c3-ss-oh-ho fourier 1 2.13 2 0.0 # c184 SS AUE=0.2806 RMSE=0.3277 TorType=3 + dihedral_coeff @dihedral:c3-ss-os-c3 fourier 1 1.74 2 0.0 # c193 SS AUE=0.5504 RMSE=0.6616 TorType=3 + dihedral_coeff @dihedral:c3-ss-p2-c2 fourier 1 2.97 2 180.0 # c201 SS AUE=0.8463 RMSE=1.2678 TorType=3 + dihedral_coeff @dihedral:c3-ss-p3-c3 fourier 1 3.75 2 0.0 # c208 SS AUE=0.5096 RMSE=0.5972 TorType=3 + dihedral_coeff @dihedral:c3-ss-p4-c3 fourier 1 0.57 2 180.0 # c214 SS AUE=0.7214 RMSE=0.9325 TorType=3 + dihedral_coeff @dihedral:c3-sx-ca-ca fourier 1 0.64 2 0.0 # c77 SS AUE=0.6566 RMSE=0.8245 TorType=3 + dihedral_coeff @dihedral:c3-sx-ce-c2 fourier 2 1.46 2 0.0 1.5 3 180.0 # c40 GA AUE=1.8189 RMSE=2.2140 TorType=3 + dihedral_coeff @dihedral:c3-sx-ce-c3 fourier 3 1.5 3 0.0 4.16 2 0.0 3.1 1 180.0 # set1_20 GA AUE=2.1436 RMSE=3.2053 TorType=3 + dihedral_coeff @dihedral:c3-sx-ne-c2 fourier 2 1.0 3 180.0 1.9 1 180.0 # c110 GA AUE=1.5150 RMSE=1.7663 TorType=3 + dihedral_coeff @dihedral:c3-sx-pe-c2 fourier 1 4.19 2 0.0 # c202 SS AUE=2.6033 RMSE=3.2866 TorType=3 + dihedral_coeff @dihedral:c3-sx-px-c3 fourier 1 2.67 1 0.0 # c215 SS AUE=0.8306 RMSE=1.0179 TorType=3 + dihedral_coeff @dihedral:c3-sx-sx-c3 fourier 1 2.92 1 0.0 # c229 SS AUE=2.7179 RMSE=3.6787 TorType=3 + dihedral_coeff @dihedral:c3-sx-sy-c3 fourier 1 4.94 2 180.0 # c230 SS AUE=1.7022 RMSE=1.9951 TorType=3 + dihedral_coeff @dihedral:c3-sy-ca-ca fourier 1 1.22 2 180.0 # c78 SS AUE=0.2941 RMSE=0.3313 TorType=3 + dihedral_coeff @dihedral:c3-sy-ce-c2 fourier 1 0.935 2 180.0 # c41 SS AUE=0.9708 RMSE=1.2822 TorType=3 + dihedral_coeff @dihedral:c3-sy-ce-c3 fourier 3 0.64 3 0.0 0.333 2 180.0 1.04 1 180.0 # set1_21 GA AUE=0.6383 RMSE=0.7388 TorType=3 + dihedral_coeff @dihedral:c3-sy-ne-c2 fourier 2 0.34 3 180.0 7.467 1 180.0 # c111 GA AUE=0.2248 RMSE=0.3231 TorType=3 + dihedral_coeff @dihedral:c3-sy-pe-c2 fourier 1 0.237 3 180.0 # c203 SS AUE=0.3743 RMSE=0.4294 TorType=3 + dihedral_coeff @dihedral:c3-sy-px-c3 fourier 1 0.062 3 0.0 # c216 SS AUE=0.6353 RMSE=0.7537 TorType=3 + dihedral_coeff @dihedral:c3-sy-sy-c3 fourier 1 0.378 2 0.0 # c231 SS AUE=1.1799 RMSE=1.3634 TorType=3 + dihedral_coeff @dihedral:ca-c3-c3-c fourier 1 0.1 3 0.0 # p22 SS AUE=0.8008 RMSE=1.0051 TorType=3 + dihedral_coeff @dihedral:ca-c3-c3-n fourier 1 0.21 3 0.0 # p16 SS AUE=0.6330 RMSE=0.8053 TorType=3 + dihedral_coeff @dihedral:ca-ca-c3-ca fourier 1 0.0 2 180.0 # t1 SS AUE=0.1988 RMSE=0.2606 TorType=3 + dihedral_coeff @dihedral:ca-ca-ce-c2 fourier 1 0.618 2 180.0 # c24 SS AUE=0.2364 RMSE=0.3330 TorType=3 + dihedral_coeff @dihedral:ca-ca-ce-c3 fourier 1 0.54 2 180.0 # set1_4 SS AUE=0.2602 RMSE=0.3333 TorType=3 + dihedral_coeff @dihedral:ca-ca-os-c fourier 1 0.65 2 180.0 # t35b SS AUE=0.2491 RMSE=0.3333 TorType=3 + dihedral_coeff @dihedral:ca-cf-ce-ca fourier 1 8.51 2 180.0 # add6b SS AUE=4.0000 RMSE=5.4296 TorType=3 + dihedral_coeff @dihedral:ca-c-os-c3 fourier 1 2.685 2 180.0 # t36b SS AUE=1.2217 RMSE=1.4489 TorType=3 + dihedral_coeff @dihedral:ca-cp-cp-ca fourier 1 0.795 2 180.0 # c61 SS AUE=0.2914 RMSE=0.3303 TorType=3 + dihedral_coeff @dihedral:ca-nh-c2-c2 fourier 1 1.92 1 180.0 # c30 SS AUE=0.8599 RMSE=1.1406 TorType=3 + dihedral_coeff @dihedral:ca-nh-n2-c2 fourier 3 1.37 3 180.0 2.0 2 0.0 0.0 1 180.0 # c100 GA AUE=2.0208 RMSE=2.4869 TorType=3 + dihedral_coeff @dihedral:ca-nh-n4-c3 fourier 1 0.1 3 0.0 # c129 SS AUE=1.1901 RMSE=1.4071 TorType=3 + dihedral_coeff @dihedral:ca-nh-na-cd fourier 1 0.7 2 0.0 # c142 SS AUE=0.5118 RMSE=0.8838 TorType=3 + dihedral_coeff @dihedral:ca-nh-n-c fourier 1 0.605 2 0.0 # c84 SS AUE=1.2184 RMSE=1.3197 TorType=3 + dihedral_coeff @dihedral:ca-nh-nh-c2 fourier 1 1.49 3 0.0 # set3_10 SS AUE=2.7548 RMSE=3.5233 TorType=3 + dihedral_coeff @dihedral:ca-nh-nh-ca fourier 1 4.59 1 0.0 # c154 SS AUE=3.6427 RMSE=5.6136 TorType=3 + dihedral_coeff @dihedral:ca-nh-no-o fourier 1 0.62 2 180.0 # c155 SS AUE=1.3263 RMSE=1.9039 TorType=3 + dihedral_coeff @dihedral:ca-nh-p3-c3 fourier 2 1.94 2 180.0 0.54 3 0.0 # c159 GA AUE=0.8724 RMSE=1.1678 TorType=3 + dihedral_coeff @dihedral:ca-nh-p5-os fourier 1 0.467 2 0.0 # c161 SS AUE=0.8323 RMSE=0.9798 TorType=3 + dihedral_coeff @dihedral:ca-nh-s4-c3 fourier 2 1.245 2 0.0 0.225 3 0.0 # c164 GA AUE=1.5450 RMSE=1.8592 TorType=3 + dihedral_coeff @dihedral:ca-nh-s6-c3 fourier 1 1.93 3 0.0 # c165 SS AUE=0.7711 RMSE=0.9257 TorType=3 + dihedral_coeff @dihedral:ca-nh-ss-c3 fourier 2 1.29 2 180.0 1.19 1 180.0 # c163 GA AUE=0.9564 RMSE=1.5597 TorType=3 + dihedral_coeff @dihedral:ca-nh-sy-ca fourier 2 0.1 2 180.0 0.99 3 0.0 # add6a SS AUE=0.6854 RMSE=0.9512 TorType=3 + dihedral_coeff @dihedral:ca-os-c-o fourier 1 1.275 2 180.0 # t35a SS AUE=1.2481 RMSE=1.5211 TorType=3 + dihedral_coeff @dihedral:c-c3-c3-n fourier 1 0.21 3 0.0 # p26 SS AUE=1.0437 RMSE=1.3000 TorType=3 + dihedral_coeff @dihedral:c-c3-n-c fourier 2 0.39 2 180.0 0.64 1 0.0 # p18 GA AUE=0.4030 RMSE=0.5768 TorType=3 + dihedral_coeff @dihedral:cc-na-c2-c2 fourier 1 0.728 2 180.0 # c29 SS AUE=0.2592 RMSE=0.3329 TorType=3 + dihedral_coeff @dihedral:cc-na-c2-c3 fourier 1 1.125 2 180.0 # set1_9 SS AUE=0.3784 RMSE=0.4839 TorType=3 + dihedral_coeff @dihedral:cc-na-ca-ca fourier 1 0.603 2 180.0 # c66 SS AUE=0.2705 RMSE=0.3328 TorType=3 + dihedral_coeff @dihedral:cc-na-na-cd fourier 1 0.4 2 0.0 # c141 SS AUE=0.5320 RMSE=0.6402 TorType=3 + dihedral_coeff @dihedral:cc-na-nh-c2 fourier 1 0.7 2 0.0 # set3_9 SS AUE=0.7727 RMSE=0.9375 TorType=3 + dihedral_coeff @dihedral:cc-n-c-c3 fourier 1 0.5 2 180.0 # set2_9 SS AUE=0.2224 RMSE=0.3240 TorType=3 + dihedral_coeff @dihedral:cd-cc-c3-c3 fourier 1 0.157 3 180.0 # p1 SS AUE=0.2727 RMSE=0.3320 TorType=3 + dihedral_coeff @dihedral:cd-na-c3-na fourier 1 0.023 2 0.0 # t16 SS AUE=0.2606 RMSE=0.3332 TorType=3 + dihedral_coeff @dihedral:c-n-c2-c3 fourier 1 1.51 1 180.0 # set1_5 SS AUE=0.6699 RMSE=0.8754 TorType=3 + dihedral_coeff @dihedral:c-n-c3-n fourier 1 2.08 2 0.0 # t17 SS AUE=0.8425 RMSE=1.0798 TorType=3 + dihedral_coeff @dihedral:c-n-ca-ca fourier 1 0.95 2 180.0 # c62 SS AUE=0.8788 RMSE=0.9694 TorType=3 + dihedral_coeff @dihedral:c-n-n-c fourier 2 3.0 2 180.0 2.49 1 0.0 # c79 GA AUE=1.1290 RMSE=1.3734 TorType=3 + dihedral_coeff @dihedral:c-n-nh-c2 fourier 1 0.6 2 0.0 # set3_5 SS AUE=0.7968 RMSE=0.8909 TorType=3 + dihedral_coeff @dihedral:c-os-c-c3 fourier 1 1.98 1 180.0 # set3_29 SS AUE=0.2568 RMSE=0.3303 TorType=3 + dihedral_coeff @dihedral:cz-nh-c3-c3 fourier 1 0.248 2 180.0 # p11 SS AUE=0.2819 RMSE=0.3532 TorType=3 + dihedral_coeff @dihedral:h1-c3-n2-c2 fourier 1 0.165 3 180.0 # c45 SS AUE=0.6984 RMSE=0.9045 TorType=3 + dihedral_coeff @dihedral:h1-c3-n3-c3 fourier 1 0.225 3 0.0 # c46 SS AUE=0.2936 RMSE=0.3481 TorType=3 + dihedral_coeff @dihedral:h1-c3-na-cc fourier 1 0.0 2 180.0 # c48 SS AUE=0.0685 RMSE=0.0813 TorType=3 + dihedral_coeff @dihedral:h1-c3-n-c fourier 1 0.0 2 180.0 # c44 SS AUE=0.1670 RMSE=0.1874 TorType=3 + dihedral_coeff @dihedral:h1-c3-nh-ca fourier 1 0.332 2 0.0 # c49 SS AUE=1.0901 RMSE=1.3252 TorType=3 + dihedral_coeff @dihedral:h1-c3-no-o fourier 1 0.0 2 180.0 # c50 SS AUE=0.0210 RMSE=0.0225 TorType=3 + dihedral_coeff @dihedral:h1-c3-os-p5 fourier 1 0.217 3 0.0 # c56 SS AUE=0.3987 RMSE=0.4985 TorType=3 + dihedral_coeff @dihedral:hc-c3-c2-c3 fourier 1 0.31 2 0.0 # set1_3 SS AUE=0.6796 RMSE=0.8466 TorType=3 + dihedral_coeff @dihedral:hc-c3-c3-i fourier 1 0.21 3 0.0 # m6 SS AUE=0.3234 RMSE=0.3857 TorType=3 + dihedral_coeff @dihedral:hc-c3-c3-n3 fourier 1 0.1 3 0.0 # m12 SS AUE=0.1396 RMSE=0.1646 TorType=3 + dihedral_coeff @dihedral:hc-c3-ca-ca fourier 1 0.0 2 180.0 # c43 SS AUE=0.0203 RMSE=0.0347 TorType=3 + dihedral_coeff @dihedral:hc-c3-p2-c2 fourier 1 0.933 2 180.0 # c53 SS AUE=0.3657 RMSE=0.4529 TorType=3 + dihedral_coeff @dihedral:hc-c3-p3-c3 fourier 1 0.145 3 0.0 # c54 SS AUE=0.2605 RMSE=0.3289 TorType=3 + dihedral_coeff @dihedral:hc-c3-p4-c3 fourier 1 0.05 3 0.0 # c55 SS AUE=0.1589 RMSE=0.2005 TorType=3 + dihedral_coeff @dihedral:hn-n3-c3-c3 fourier 1 0.217 3 0.0 # m20 SS AUE=0.7039 RMSE=0.8271 TorType=3 + dihedral_coeff @dihedral:hn-n4-c2-c2 fourier 1 0.082 3 180.0 # c28 SS AUE=0.6341 RMSE=0.7948 TorType=3 + dihedral_coeff @dihedral:hn-n4-c2-c3 fourier 1 0.087 3 0.0 # set1_8 SS AUE=0.2828 RMSE=0.3296 TorType=3 + dihedral_coeff @dihedral:hn-n4-c3-hx fourier 1 0.109 3 0.0 # c47 SS AUE=0.2716 RMSE=0.3296 TorType=3 + dihedral_coeff @dihedral:hn-n4-n2-c2 fourier 1 8.663 2 180.0 # c98 SS AUE=0.3876 RMSE=0.4783 TorType=3 + dihedral_coeff @dihedral:hn-n4-n3-c3 fourier 1 0.188 3 0.0 # c113 SS AUE=0.3464 RMSE=0.4155 TorType=3 + dihedral_coeff @dihedral:hn-n4-na-cd fourier 1 0.15 3 0.0 # c128 SS AUE=0.1276 RMSE=0.1509 TorType=3 + dihedral_coeff @dihedral:hn-n4-n-c fourier 1 1.445 2 0.0 # c82 SS AUE=0.4066 RMSE=0.5885 TorType=3 + dihedral_coeff @dihedral:hn-n4-nh-c2 fourier 1 0.213 3 0.0 # set3_8 SS AUE=0.2620 RMSE=0.3316 TorType=3 + dihedral_coeff @dihedral:hn-nh-na-cd fourier 1 0.802 2 0.0 # c114 SS AUE=0.2869 RMSE=0.3676 TorType=3 + dihedral_coeff @dihedral:ho-oh-c2-c2 fourier 1 1.12 2 180.0 # c32 SS AUE=0.2661 RMSE=0.3303 TorType=3 + dihedral_coeff @dihedral:ho-oh-c2-c3 fourier 1 1.51 1 180.0 # set1_12 SS AUE=1.5331 RMSE=1.7625 TorType=3 + dihedral_coeff @dihedral:ho-oh-c3-h1 fourier 1 0.113 3 0.0 # c51 SS AUE=0.2631 RMSE=0.3230 TorType=3 + dihedral_coeff @dihedral:ho-oh-ca-ca fourier 1 0.835 2 180.0 # c69 SS AUE=0.2718 RMSE=0.3256 TorType=3 + dihedral_coeff @dihedral:ho-oh-n2-c2 fourier 1 2.37 2 180.0 # c102 SS AUE=0.3163 RMSE=0.3944 TorType=3 + dihedral_coeff @dihedral:ho-oh-n3-c3 fourier 1 1.23 2 0.0 # c117 SS AUE=0.7804 RMSE=0.9479 TorType=3 + dihedral_coeff @dihedral:ho-oh-n4-c3 fourier 1 0.34 3 0.0 # c131 SS AUE=0.4375 RMSE=0.5350 TorType=3 + dihedral_coeff @dihedral:ho-oh-na-cc fourier 1 0.44 2 0.0 # c144 SS AUE=0.2865 RMSE=0.3255 TorType=3 + dihedral_coeff @dihedral:ho-oh-nh-c2 fourier 1 0.85 2 0.0 # set3_12 SS AUE=0.6311 RMSE=0.7217 TorType=3 + dihedral_coeff @dihedral:ho-oh-no-o fourier 1 1.36 2 180.0 # c167 SS AUE=0.2872 RMSE=0.3226 TorType=3 + dihedral_coeff @dihedral:ho-oh-oh-ho fourier 1 1.21 2 0.0 # c177 SS AUE=0.6716 RMSE=0.7402 TorType=3 + dihedral_coeff @dihedral:ho-oh-p2-c2 fourier 1 1.41 2 180.0 # c179 SS AUE=0.6083 RMSE=0.8611 TorType=3 + dihedral_coeff @dihedral:ho-oh-p4-c3 fourier 1 0.83 1 180.0 # c181 SS AUE=0.8966 RMSE=1.0772 TorType=3 + dihedral_coeff @dihedral:ho-oh-p5-o fourier 1 0.367 3 0.0 # c182 SS AUE=0.8891 RMSE=1.0397 TorType=3 + dihedral_coeff @dihedral:hs-sh-c2-c2 fourier 1 0.64 2 180.0 # c38 SS AUE=0.5356 RMSE=0.6146 TorType=3 + dihedral_coeff @dihedral:hs-sh-c2-c3 fourier 1 1.46 1 180.0 # set1_18 SS AUE=1.6292 RMSE=1.8635 TorType=3 + dihedral_coeff @dihedral:hs-sh-c3-h1 fourier 1 0.143 3 0.0 # c57 SS AUE=0.2676 RMSE=0.3251 TorType=3 + dihedral_coeff @dihedral:hs-sh-ca-ca fourier 1 0.105 2 180.0 # c75 SS AUE=0.2588 RMSE=0.3299 TorType=3 + dihedral_coeff @dihedral:hs-sh-n2-c2 fourier 1 1.91 2 180.0 # c108 SS AUE=0.5066 RMSE=0.9568 TorType=3 + dihedral_coeff @dihedral:hs-sh-n3-c3 fourier 1 3.34 2 0.0 # c123 SS AUE=1.0521 RMSE=1.3809 TorType=3 + dihedral_coeff @dihedral:hs-sh-n4-c3 fourier 1 0.5 3 0.0 # c137 SS AUE=1.0514 RMSE=1.3202 TorType=3 + dihedral_coeff @dihedral:hs-sh-na-cc fourier 1 1.255 2 0.0 # c150 SS AUE=0.2920 RMSE=0.3622 TorType=3 + dihedral_coeff @dihedral:hs-sh-nh-c2 fourier 1 0.795 2 0.0 # set3_18 SS AUE=1.0130 RMSE=1.2554 TorType=3 + dihedral_coeff @dihedral:hs-sh-no-o fourier 1 1.3 2 180.0 # c173 SS AUE=0.2229 RMSE=0.2551 TorType=3 + dihedral_coeff @dihedral:hs-sh-oh-ho fourier 1 2.01 2 0.0 # c183 SS AUE=0.2853 RMSE=0.3308 TorType=3 + dihedral_coeff @dihedral:hs-sh-os-c3 fourier 1 1.85 2 0.0 # c192 SS AUE=0.4441 RMSE=0.5536 TorType=3 + dihedral_coeff @dihedral:hs-sh-p2-c2 fourier 1 0.89 2 180.0 # c200 SS AUE=0.2562 RMSE=0.3521 TorType=3 + dihedral_coeff @dihedral:hs-sh-p3-c3 fourier 1 3.6 2 0.0 # c207 SS AUE=0.5012 RMSE=0.6062 TorType=3 + dihedral_coeff @dihedral:hs-sh-p4-c3 fourier 1 0.585 1 180.0 # c213 SS AUE=1.2130 RMSE=1.4705 TorType=3 + dihedral_coeff @dihedral:hs-sh-p5-os fourier 2 2.89 2 0.0 1.29 1 0.0 # c218 GA AUE=0.8635 RMSE=1.2959 TorType=3 + dihedral_coeff @dihedral:hs-sh-sh-hs fourier 1 2.64 2 0.0 # c222 SS AUE=0.2962 RMSE=0.3759 TorType=3 + dihedral_coeff @dihedral:n2-c2-c3-c2 fourier 1 0.558 2 180.0 # t9 SS AUE=0.7685 RMSE=0.9760 TorType=3 + dihedral_coeff @dihedral:n3-c3-c3-c3 fourier 1 0.21 3 0.0 # p8 SS AUE=0.4096 RMSE=0.5005 TorType=3 + dihedral_coeff @dihedral:n3-c3-c3-ca fourier 1 0.1 3 0.0 # m16 SS AUE=0.8325 RMSE=1.0411 TorType=3 + dihedral_coeff @dihedral:n3-c3-n3-hn fourier 1 1.75 2 0.0 # t13 SS AUE=0.6939 RMSE=0.8306 TorType=3 + dihedral_coeff @dihedral:n4-c3-c3-c3 fourier 1 0.21 3 0.0 # p12 SS AUE=0.5399 RMSE=0.6216 TorType=3 + dihedral_coeff @dihedral:n4-c3-n4-hn fourier 1 0.1 3 0.0 # t26 SS AUE=0.0245 RMSE=0.0373 TorType=3 + dihedral_coeff @dihedral:n-c3-c3-c3 fourier 1 0.1 3 0.0 # p23 SS AUE=0.2641 RMSE=0.3317 TorType=3 + dihedral_coeff @dihedral:nh-c3-c3-c3 fourier 1 0.21 3 0.0 # p13 SS AUE=0.8361 RMSE=0.9491 TorType=3 + dihedral_coeff @dihedral:o-c-c3-c3 fourier 1 0.27 2 180.0 # p14 SS AUE=0.2361 RMSE=0.3321 TorType=3 + dihedral_coeff @dihedral:oh-c3-c3-c3 fourier 1 0.21 3 0.0 # p7 SS AUE=0.6517 RMSE=0.7713 TorType=3 + dihedral_coeff @dihedral:oh-c3-c3-c fourier 1 0.21 3 0.0 # p25 SS AUE=0.3653 RMSE=0.6406 TorType=3 + dihedral_coeff @dihedral:oh-c3-c3-n fourier 1 0.101 3 0.0 # p24 SS AUE=0.9998 RMSE=1.2475 TorType=3 + dihedral_coeff @dihedral:oh-c3-oh-ho fourier 1 1.57 2 0.0 # t11 SS AUE=0.6180 RMSE=0.8544 TorType=3 + dihedral_coeff @dihedral:o-no-c2-c2 fourier 1 0.398 2 180.0 # c31 SS AUE=0.2143 RMSE=0.3292 TorType=3 + dihedral_coeff @dihedral:o-no-c2-c3 fourier 1 0.66 2 180.0 # set1_11 SS AUE=0.2915 RMSE=0.3323 TorType=3 + dihedral_coeff @dihedral:o-no-c3-no fourier 1 5.02 2 180.0 # t15 SS AUE=0.7609 RMSE=0.9238 TorType=3 + dihedral_coeff @dihedral:o-no-ca-ca fourier 1 0.7 2 180.0 # c68 SS AUE=0.2638 RMSE=0.3293 TorType=3 + dihedral_coeff @dihedral:o-no-cd-cc fourier 1 1.075 2 180.0 # add6e SS AUE=0.2138 RMSE=0.3290 TorType=3 + dihedral_coeff @dihedral:o-no-n2-c2 fourier 1 1.03 2 180.0 # c101 SS AUE=0.3306 RMSE=0.4189 TorType=3 + dihedral_coeff @dihedral:o-no-n3-c3 fourier 1 2.17 2 180.0 # c116 SS AUE=2.5004 RMSE=3.2115 TorType=3 + dihedral_coeff @dihedral:o-no-n4-c3 fourier 1 1.25 2 180.0 # c130 SS AUE=0.1901 RMSE=0.4144 TorType=3 + dihedral_coeff @dihedral:o-no-na-cc fourier 1 1.09 2 180.0 # c143 SS AUE=0.5033 RMSE=0.6912 TorType=3 + dihedral_coeff @dihedral:o-no-nh-c2 fourier 1 0.0 2 180.0 # set3_11 SS AUE=2.0620 RMSE=2.8356 TorType=3 + dihedral_coeff @dihedral:o-no-no-o fourier 2 0.15 4 180.0 1.45 2 180.0 # c166 GA AUE=0.3903 RMSE=0.4419 TorType=3 + dihedral_coeff @dihedral:o-no-p2-c2 fourier 1 0.99 2 180.0 # c169 SS AUE=0.2765 RMSE=0.3321 TorType=3 + dihedral_coeff @dihedral:o-no-p4-c3 fourier 1 0.502 2 180.0 # c171 SS AUE=0.3449 RMSE=0.3960 TorType=3 + dihedral_coeff @dihedral:o-py-ne-c2 fourier 2 0.9 3 180.0 2.46 1 0.0 # c107 GA AUE=0.4990 RMSE=0.6000 TorType=3 + dihedral_coeff @dihedral:o-s4-c3-s4 fourier 1 1.34 1 180.0 # t25 SS AUE=1.1411 RMSE=1.4982 TorType=3 + dihedral_coeff @dihedral:o-s6-c3-s6 fourier 1 0.092 3 0.0 # t24 SS AUE=0.4257 RMSE=0.4949 TorType=3 + dihedral_coeff @dihedral:os-c-c3-c fourier 2 2.0 2 180.0 1.85 1 180.0 # t42 GA AUE=0.4321 RMSE=0.5299 TorType=3 + dihedral_coeff @dihedral:os-p3-os-c3 fourier 1 2.04 2 0.0 # c189 SS AUE=1.0926 RMSE=1.3514 TorType=3 + dihedral_coeff @dihedral:os-p5-n3-c3 fourier 1 5.0 2 180.0 # c122 SS AUE=2.8241 RMSE=3.6042 TorType=3 + dihedral_coeff @dihedral:os-p5-n4-c3 fourier 1 0.143 3 0.0 # c136 SS AUE=0.4630 RMSE=0.6433 TorType=3 + dihedral_coeff @dihedral:os-p5-na-cc fourier 1 2.18 2 180.0 # c149 SS AUE=0.6556 RMSE=0.9113 TorType=3 + dihedral_coeff @dihedral:os-p5-nh-c2 fourier 1 0.5 2 0.0 # set3_17 SS AUE=0.9578 RMSE=1.1771 TorType=3 + dihedral_coeff @dihedral:os-p5-no-o fourier 2 2.733 2 0.0 0.317 3 0.0 # c172 GA AUE=0.6484 RMSE=0.8206 TorType=3 + dihedral_coeff @dihedral:os-p5-p3-c3 fourier 1 2.005 2 180.0 # c206 SS AUE=1.1482 RMSE=1.4324 TorType=3 + dihedral_coeff @dihedral:os-p5-ss-c3 fourier 1 4.467 2 180.0 # c219 SS AUE=0.9050 RMSE=1.1227 TorType=3 + dihedral_coeff @dihedral:os-py-ca-ca fourier 1 1.8 2 180.0 # c74 SS AUE=0.8528 RMSE=1.0796 TorType=3 + dihedral_coeff @dihedral:os-py-ce-c2 fourier 1 1.767 2 180.0 # c37 SS AUE=0.8275 RMSE=1.0644 TorType=3 + dihedral_coeff @dihedral:os-py-ce-c3 fourier 1 4.2 2 180.0 # set1_17 SS AUE=0.9222 RMSE=1.1571 TorType=3 + dihedral_coeff @dihedral:os-py-pe-c2 fourier 1 2.567 1 0.0 # c199 SS AUE=0.6931 RMSE=0.8807 TorType=3 + dihedral_coeff @dihedral:os-py-py-c3 fourier 1 0.386 2 0.0 # c212 SS AUE=0.6618 RMSE=0.8385 TorType=3 + dihedral_coeff @dihedral:os-py-py-os fourier 1 0.387 2 0.0 # c217 SS AUE=0.6636 RMSE=1.0913 TorType=3 + dihedral_coeff @dihedral:os-py-sx-c3 fourier 1 0.348 3 0.0 # c220 SS AUE=0.6436 RMSE=0.8137 TorType=3 + dihedral_coeff @dihedral:os-py-sy-c3 fourier 2 2.86 2 0.0 0.38 1 0.0 # c221 GA AUE=1.1694 RMSE=1.4143 TorType=3 + dihedral_coeff @dihedral:p3-c3-p3-hp fourier 1 0.215 3 0.0 # t19 SS AUE=1.0811 RMSE=1.2418 TorType=3 + dihedral_coeff @dihedral:s-c-c3-c fourier 1 0.332 2 180.0 # t10 SS AUE=0.9021 RMSE=1.2368 TorType=3 + dihedral_coeff @dihedral:sh-c3-c3-n fourier 1 0.21 3 0.0 # p4 SS AUE=1.1296 RMSE=1.3941 TorType=3 + dihedral_coeff @dihedral:sh-c3-sh-hs fourier 1 0.083 3 0.0 # t22 SS AUE=0.4554 RMSE=0.5406 TorType=3 + dihedral_coeff @dihedral:ss-c3-ss-c3 fourier 1 0.497 3 0.0 # t23 SS AUE=0.5714 RMSE=0.8553 TorType=3 + dihedral_coeff @dihedral:c3-c3-ca-ca fourier 1 0.245 2 180.0 # m15,m17 SS AUE=0.2499 RMSE=0.3414 TorType=3 + dihedral_coeff @dihedral:c3-c3-c-o fourier 3 0.03 2 180.0 0.55 3 180.0 0.74 1 0.0 # sialic1,t37,t41 GA AUE=0.7374 RMSE=0.9897 TorType=3 + dihedral_coeff @dihedral:c3-c3-os-c3 fourier 3 0.91 3 0.0 1.0 2 0.0 0.0 1 0.0 # lactose1,ccoc GA AUE=1.5236 RMSE=2.4206 TorType=3 + dihedral_coeff @dihedral:ca-ca-c-o fourier 1 0.5225 2 180.0 # phcooh,t36a SS AUE=0.2702 RMSE=0.3317 TorType=3 + dihedral_coeff @dihedral:o-c-c3-c fourier 2 1.36 1 0.0 0.18 3 180.0 # t6,t7,t8 GA AUE=0.3790 RMSE=0.4991 TorType=3 + dihedral_coeff @dihedral:os-c3-c-o fourier 3 0.63 2 180.0 1.0 3 180.0 0.08 1 0.0 # iduronic2,t39,t40 GA AUE=1.0545 RMSE=1.4852 TorType=3 + dihedral_coeff @dihedral:c2-ce-cs-c3 fourier 1 2.18 2 0.0 # set2_2 SS AUE=0.8412 RMSE=1.0280 TorType=3 + dihedral_coeff @dihedral:c2-ce-c-c3 fourier 1 2.97 2 0.0 # c2 SS AUE=0.5377 RMSE=0.6518 TorType=3 + dihedral_coeff @dihedral:c2-ce-ce-c2 fourier 1 0.5 2 180.0 # c232,t3 SS AUE=0.7154 RMSE=0.9564 TorType=3 + dihedral_coeff @dihedral:c2-n-c-c3 fourier 1 0.77 1 180.0 # set3_1 SS AUE=1.1124 RMSE=1.4578 TorType=3 + dihedral_coeff @dihedral:c2-n-cs-c3 fourier 1 2.833 2 180.0 # set3_27 SS AUE=0.3805 RMSE=0.4661 TorType=3 + dihedral_coeff @dihedral:c2-ne-c-c3 fourier 1 2.08 1 180.0 # c6 SS AUE=0.4876 RMSE=0.8222 TorType=3 + dihedral_coeff @dihedral:c2-ne-cs-c3 fourier 1 4.67 1 180.0 # set2_6 SS AUE=1.2531 RMSE=1.5945 TorType=3 + dihedral_coeff @dihedral:c2-pe-c-c3 fourier 1 1.75 1 180.0 # c14 SS AUE=1.0447 RMSE=1.2490 TorType=3 + dihedral_coeff @dihedral:c2-pe-cs-c3 fourier 1 2.96 1 180.0 # set2_14 SS AUE=0.8598 RMSE=1.0604 TorType=3 + dihedral_coeff @dihedral:c3-cs-cs-c3 fourier 1 0.455 2 180.0 # set3_23 SS AUE=0.7278 RMSE=1.0389 TorType=3 + dihedral_coeff @dihedral:c3-c-c-c3 fourier 1 0.512 2 180.0 # c1 SS AUE=0.2443 RMSE=0.3313 TorType=3 + dihedral_coeff @dihedral:c3-c-cs-c3 fourier 1 0.8 2 180.0 # set2_1 SS AUE=1.0068 RMSE=1.3922 TorType=3 + dihedral_coeff @dihedral:c3-c-n-ca fourier 2 0.75 2 180.0 0.5 3 0.0 # c10 GA AUE=1.0418 RMSE=1.1578 TorType=3 + dihedral_coeff @dihedral:c3-cs-n-ca fourier 1 3.913 2 180.0 # set2_10 SS AUE=1.3234 RMSE=1.7703 TorType=3 + dihedral_coeff @dihedral:c3-n7-c3-c3 fourier 2 0.02 3 180.0 0.05 2 0.0 # m13 GA AUE=0.3404 RMSE=0.4405 TorType=3 + dihedral_coeff @dihedral:c3-n3-c3-c3 fourier 2 0.58 3 0.0 0.28 2 180.0 # m14 GA AUE=0.4298 RMSE=0.5205 TorType=3 + dihedral_coeff @dihedral:c3-n-cs-c3 fourier 2 2.0 2 180.0 2.31 1 0.0 # set2_7 GA AUE=0.7571 RMSE=0.9582 TorType=3 + dihedral_coeff @dihedral:c3-nu-ca-ca fourier 1 0.55 2 180.0 # c67 SS AUE=0.5825 RMSE=0.8345 TorType=3 + dihedral_coeff @dihedral:c3-nh-ca-ca fourier 1 0.733 2 180.0 # c64 SS AUE=0.6264 RMSE=0.7797 TorType=3 + dihedral_coeff @dihedral:c3-os-cs-c3 fourier 3 0.12 1 0.0 3.47 2 180.0 0.73 3 0.0 # set2_13 GA AUE=0.2180 RMSE=0.2948 TorType=3 + dihedral_coeff @dihedral:c3-p3-c-c3 fourier 1 1.538 2 180.0 # c15 SS AUE=0.3737 RMSE=0.4391 TorType=3 + dihedral_coeff @dihedral:c3-p3-cs-c3 fourier 1 2.05 2 180.0 # set2_15 SS AUE=0.4669 RMSE=0.6407 TorType=3 + dihedral_coeff @dihedral:c3-ss-c-c3 fourier 1 2.1 2 180.0 # c19 SS AUE=0.9147 RMSE=1.1012 TorType=3 + dihedral_coeff @dihedral:c3-ss-cs-c3 fourier 1 3.585 2 180.0 # set2_19 SS AUE=0.3546 RMSE=0.4561 TorType=3 + dihedral_coeff @dihedral:c3-sx-c-c3 fourier 2 0.95 2 0.0 1.46 1 180.0 # c20 GA AUE=1.4077 RMSE=1.8160 TorType=3 + dihedral_coeff @dihedral:c3-sx-cs-c3 fourier 2 0.0 2 180.0 0.82 1 180.0 # set2_20 GA AUE=1.3014 RMSE=1.5331 TorType=3 + dihedral_coeff @dihedral:c3-sy-cs-c3 fourier 1 0.167 2 0.0 # set2_21 SS AUE=0.4320 RMSE=0.5527 TorType=3 + dihedral_coeff @dihedral:c3-sy-c-c3 fourier 1 0.833 2 0.0 # c21 SS AUE=1.1437 RMSE=1.4496 TorType=3 + dihedral_coeff @dihedral:ca-ca-c-c3 fourier 1 0.552 2 180.0 # c4 SS AUE=0.2254 RMSE=0.3313 TorType=3 + dihedral_coeff @dihedral:ca-ca-cs-c3 fourier 1 0.63 2 180.0 # set2_4 SS AUE=0.2690 RMSE=0.3277 TorType=3 + dihedral_coeff @dihedral:c-c3-c3-c3 fourier 1 0.1 3 0.0 # p15,p21 SS AUE=0.6594 RMSE=0.8092 TorType=3 + dihedral_coeff @dihedral:c-n-cs-c3 fourier 1 0.57 2 0.0 # set2_5 SS AUE=1.0844 RMSE=1.5574 TorType=3 + dihedral_coeff @dihedral:c-n-c-c3 fourier 2 0.0 2 180.0 1.72 1 180.0 # set3_28 GA AUE=1.6503 RMSE=2.2241 TorType=3 + dihedral_coeff @dihedral:hc-c3-c-c3 fourier 1 0.0 2 0.0 # c3 SS AUE=0.0845 RMSE=0.1001 TorType=3 + dihedral_coeff @dihedral:hc-c3-cs-c3 fourier 1 0.665 2 0.0 # set2_3 SS AUE=0.5619 RMSE=0.7242 TorType=3 + dihedral_coeff @dihedral:hn-n4-c-c3 fourier 2 1.025 2 180.0 0.365 4 180.0 # c8 GA AUE=0.2852 RMSE=0.3192 TorType=3 + dihedral_coeff @dihedral:hn-n4-cs-c3 fourier 2 0.95 2 180.0 0.745 4 0.0 # set2_8 GA AUE=0.7027 RMSE=0.8556 TorType=3 + dihedral_coeff @dihedral:ho-oh-c-c3 fourier 1 1.78 2 180.0 # c12 SS AUE=0.3293 RMSE=0.3814 TorType=3 + dihedral_coeff @dihedral:ho-oh-cs-c3 fourier 1 2.92 2 180.0 # set2_12 SS AUE=0.3286 RMSE=0.4081 TorType=3 + dihedral_coeff @dihedral:hs-sh-cs-c3 fourier 2 2.69 2 180.0 1.39 1 180.0 # set2_18 GA AUE=0.2516 RMSE=0.2978 TorType=3 + dihedral_coeff @dihedral:o-n-c-c3 fourier 1 0.37 2 180.0 # c11 SS AUE=0.3392 RMSE=0.4173 TorType=3 + dihedral_coeff @dihedral:o-n-cs-c3 fourier 1 0.52 2 0.0 # set2_11 SS AUE=0.2859 RMSE=0.3263 TorType=3 + dihedral_coeff @dihedral:o-p5-c3-p5 fourier 2 2.59 2 180.0 3.17 1 0.0 # t20 GA AUE=1.4330 RMSE=1.6847 TorType=3 + dihedral_coeff @dihedral:os-py-c-c3 fourier 1 2.37 2 0.0 # c17 SS AUE=1.1966 RMSE=1.4736 TorType=3 + dihedral_coeff @dihedral:os-py-cs-c3 fourier 1 0.5 2 0.0 # set2_17 SS AUE=0.8458 RMSE=1.0943 TorType=3 + } # (end of dihedral_coeffs) + + write_once("Data Dihedrals By Type") { + @dihedral:X-c-c-X @atom:* @atom:c @atom:c @atom:* + @dihedral:X-c-c1-X @atom:* @atom:c @atom:c1 @atom:* + @dihedral:X-c-cg-X @atom:* @atom:c @atom:cg @atom:* + @dihedral:X-c-ch-X @atom:* @atom:c @atom:ch @atom:* + @dihedral:X-c-c2-X @atom:* @atom:c @atom:c2 @atom:* + @dihedral:X-c-cu-X @atom:* @atom:c @atom:cu @atom:* + @dihedral:X-c-cv-X @atom:* @atom:c @atom:cv @atom:* + @dihedral:X-c-ce-X @atom:* @atom:c @atom:ce @atom:* + @dihedral:X-c-cf-X @atom:* @atom:c @atom:cf @atom:* + @dihedral:X-c-c3-X @atom:* @atom:c @atom:c3 @atom:* + @dihedral:X-c-cx-X @atom:* @atom:c @atom:cx @atom:* + @dihedral:X-c-cy-X @atom:* @atom:c @atom:cy @atom:* + @dihedral:X-c-ca-X @atom:* @atom:c @atom:ca @atom:* + @dihedral:X-c-cc-X @atom:* @atom:c @atom:cc @atom:* + @dihedral:X-c-cd-X @atom:* @atom:c @atom:cd @atom:* + @dihedral:X-c-n-X @atom:* @atom:c @atom:n @atom:* + @dihedral:X-c-n2-X @atom:* @atom:c @atom:n2 @atom:* + @dihedral:X-c-nc-X @atom:* @atom:c @atom:nc @atom:* + @dihedral:X-c-nd-X @atom:* @atom:c @atom:nd @atom:* + @dihedral:X-c-ne-X @atom:* @atom:c @atom:ne @atom:* + @dihedral:X-c-nf-X @atom:* @atom:c @atom:nf @atom:* + @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* + @dihedral:X-c-na-X @atom:* @atom:c @atom:na @atom:* + @dihedral:X-c-no-X @atom:* @atom:c @atom:no @atom:* + @dihedral:X-c-oh-X @atom:* @atom:c @atom:oh @atom:* + @dihedral:X-c-os-X @atom:* @atom:c @atom:os @atom:* + @dihedral:X-c-p2-X @atom:* @atom:c @atom:p2 @atom:* + @dihedral:X-c-pc-X @atom:* @atom:c @atom:pc @atom:* + @dihedral:X-c-pd-X @atom:* @atom:c @atom:pd @atom:* + @dihedral:X-c-pe-X @atom:* @atom:c @atom:pe @atom:* + @dihedral:X-c-pf-X @atom:* @atom:c @atom:pf @atom:* + @dihedral:X-c-p3-X @atom:* @atom:c @atom:p3 @atom:* + @dihedral:X-c-p4-X @atom:* @atom:c @atom:p4 @atom:* + @dihedral:X-c-px-X @atom:* @atom:c @atom:px @atom:* + @dihedral:X-c-p5-X @atom:* @atom:c @atom:p5 @atom:* + @dihedral:X-c-py-X @atom:* @atom:c @atom:py @atom:* + @dihedral:X-c-sh-X @atom:* @atom:c @atom:sh @atom:* + @dihedral:X-c-ss-X @atom:* @atom:c @atom:ss @atom:* + @dihedral:X-c-s4-X @atom:* @atom:c @atom:s4 @atom:* + @dihedral:X-c-sx-X @atom:* @atom:c @atom:sx @atom:* + @dihedral:X-c-s6-X @atom:* @atom:c @atom:s6 @atom:* + @dihedral:X-c-sy-X @atom:* @atom:c @atom:sy @atom:* + @dihedral:X-c1-c1-X @atom:* @atom:c1 @atom:c1 @atom:* + @dihedral:X-c1-cg-X @atom:* @atom:c1 @atom:cg @atom:* + @dihedral:X-c1-ch-X @atom:* @atom:c1 @atom:ch @atom:* + @dihedral:X-cg-cg-X @atom:* @atom:cg @atom:cg @atom:* + @dihedral:X-ch-ch-X @atom:* @atom:ch @atom:ch @atom:* + @dihedral:X-cg-ch-X @atom:* @atom:cg @atom:ch @atom:* + @dihedral:X-c1-c2-X @atom:* @atom:c1 @atom:c2 @atom:* + @dihedral:X-c1-c3-X @atom:* @atom:c1 @atom:c3 @atom:* + @dihedral:X-c1-ca-X @atom:* @atom:c1 @atom:ca @atom:* + @dihedral:X-c1-cc-X @atom:* @atom:c1 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@atom:c3 + @dihedral:hn-n3-c3-c3 @atom:hn @atom:n3 @atom:c3 @atom:c3 + @dihedral:hn-n4-c2-c2 @atom:hn @atom:n4 @atom:c2 @atom:c2 + @dihedral:hn-n4-c2-c3 @atom:hn @atom:n4 @atom:c2 @atom:c3 + @dihedral:hn-n4-c3-hx @atom:hn @atom:n4 @atom:c3 @atom:hx + @dihedral:hn-n4-n2-c2 @atom:hn @atom:n4 @atom:n2 @atom:c2 + @dihedral:hn-n4-n3-c3 @atom:hn @atom:n4 @atom:n3 @atom:c3 + @dihedral:hn-n4-na-cd @atom:hn @atom:n4 @atom:na @atom:cd + @dihedral:hn-n4-n-c @atom:hn @atom:n4 @atom:n @atom:c + @dihedral:hn-n4-nh-c2 @atom:hn @atom:n4 @atom:nh @atom:c2 + @dihedral:hn-nh-na-cd @atom:hn @atom:nh @atom:na @atom:cd + @dihedral:ho-oh-c2-c2 @atom:ho @atom:oh @atom:c2 @atom:c2 + @dihedral:ho-oh-c2-c3 @atom:ho @atom:oh @atom:c2 @atom:c3 + @dihedral:ho-oh-c3-h1 @atom:ho @atom:oh @atom:c3 @atom:h1 + @dihedral:ho-oh-ca-ca @atom:ho @atom:oh @atom:ca @atom:ca + @dihedral:ho-oh-n2-c2 @atom:ho @atom:oh @atom:n2 @atom:c2 + @dihedral:ho-oh-n3-c3 @atom:ho @atom:oh @atom:n3 @atom:c3 + @dihedral:ho-oh-n4-c3 @atom:ho @atom:oh @atom:n4 @atom:c3 + @dihedral:ho-oh-na-cc @atom:ho @atom:oh @atom:na @atom:cc + @dihedral:ho-oh-nh-c2 @atom:ho @atom:oh @atom:nh @atom:c2 + @dihedral:ho-oh-no-o @atom:ho @atom:oh @atom:no @atom:o + @dihedral:ho-oh-oh-ho @atom:ho @atom:oh @atom:oh @atom:ho + @dihedral:ho-oh-p2-c2 @atom:ho @atom:oh @atom:p2 @atom:c2 + @dihedral:ho-oh-p4-c3 @atom:ho @atom:oh @atom:p4 @atom:c3 + @dihedral:ho-oh-p5-o @atom:ho @atom:oh @atom:p5 @atom:o + @dihedral:hs-sh-c2-c2 @atom:hs @atom:sh @atom:c2 @atom:c2 + @dihedral:hs-sh-c2-c3 @atom:hs @atom:sh @atom:c2 @atom:c3 + @dihedral:hs-sh-c3-h1 @atom:hs @atom:sh @atom:c3 @atom:h1 + @dihedral:hs-sh-ca-ca @atom:hs @atom:sh @atom:ca @atom:ca + @dihedral:hs-sh-n2-c2 @atom:hs @atom:sh @atom:n2 @atom:c2 + @dihedral:hs-sh-n3-c3 @atom:hs @atom:sh @atom:n3 @atom:c3 + @dihedral:hs-sh-n4-c3 @atom:hs @atom:sh @atom:n4 @atom:c3 + @dihedral:hs-sh-na-cc @atom:hs @atom:sh @atom:na @atom:cc + @dihedral:hs-sh-nh-c2 @atom:hs @atom:sh @atom:nh @atom:c2 + @dihedral:hs-sh-no-o @atom:hs @atom:sh @atom:no @atom:o + @dihedral:hs-sh-oh-ho @atom:hs @atom:sh @atom:oh @atom:ho + @dihedral:hs-sh-os-c3 @atom:hs @atom:sh @atom:os @atom:c3 + @dihedral:hs-sh-p2-c2 @atom:hs @atom:sh @atom:p2 @atom:c2 + @dihedral:hs-sh-p3-c3 @atom:hs @atom:sh @atom:p3 @atom:c3 + @dihedral:hs-sh-p4-c3 @atom:hs @atom:sh @atom:p4 @atom:c3 + @dihedral:hs-sh-p5-os @atom:hs @atom:sh @atom:p5 @atom:os + @dihedral:hs-sh-p5-os @atom:hs @atom:sh @atom:p5 @atom:os + @dihedral:hs-sh-sh-hs @atom:hs @atom:sh @atom:sh @atom:hs + @dihedral:n2-c2-c3-c2 @atom:n2 @atom:c2 @atom:c3 @atom:c2 + @dihedral:n3-c3-c3-c3 @atom:n3 @atom:c3 @atom:c3 @atom:c3 + @dihedral:n3-c3-c3-ca @atom:n3 @atom:c3 @atom:c3 @atom:ca + @dihedral:n3-c3-n3-hn @atom:n3 @atom:c3 @atom:n3 @atom:hn + @dihedral:n4-c3-c3-c3 @atom:n4 @atom:c3 @atom:c3 @atom:c3 + @dihedral:n4-c3-n4-hn @atom:n4 @atom:c3 @atom:n4 @atom:hn + @dihedral:n-c3-c3-c3 @atom:n @atom:c3 @atom:c3 @atom:c3 + @dihedral:nh-c3-c3-c3 @atom:nh @atom:c3 @atom:c3 @atom:c3 + @dihedral:o-c-c3-c3 @atom:o @atom:c @atom:c3 @atom:c3 + @dihedral:oh-c3-c3-c3 @atom:oh @atom:c3 @atom:c3 @atom:c3 + @dihedral:oh-c3-c3-c @atom:oh @atom:c3 @atom:c3 @atom:c + @dihedral:oh-c3-c3-n @atom:oh @atom:c3 @atom:c3 @atom:n + @dihedral:oh-c3-oh-ho @atom:oh @atom:c3 @atom:oh @atom:ho + @dihedral:o-no-c2-c2 @atom:o @atom:no @atom:c2 @atom:c2 + @dihedral:o-no-c2-c3 @atom:o @atom:no @atom:c2 @atom:c3 + @dihedral:o-no-c3-no @atom:o @atom:no @atom:c3 @atom:no + @dihedral:o-no-ca-ca @atom:o @atom:no @atom:ca @atom:ca + @dihedral:o-no-cd-cc @atom:o @atom:no @atom:cd @atom:cc + @dihedral:o-no-n2-c2 @atom:o @atom:no @atom:n2 @atom:c2 + @dihedral:o-no-n3-c3 @atom:o @atom:no @atom:n3 @atom:c3 + @dihedral:o-no-n4-c3 @atom:o @atom:no @atom:n4 @atom:c3 + @dihedral:o-no-na-cc @atom:o @atom:no @atom:na @atom:cc + @dihedral:o-no-nh-c2 @atom:o @atom:no @atom:nh @atom:c2 + @dihedral:o-no-no-o @atom:o @atom:no @atom:no @atom:o + @dihedral:o-no-no-o @atom:o @atom:no @atom:no @atom:o + @dihedral:o-no-p2-c2 @atom:o @atom:no @atom:p2 @atom:c2 + @dihedral:o-no-p4-c3 @atom:o @atom:no @atom:p4 @atom:c3 + @dihedral:o-py-ne-c2 @atom:o @atom:py @atom:ne @atom:c2 + @dihedral:o-py-ne-c2 @atom:o @atom:py @atom:ne @atom:c2 + @dihedral:o-s4-c3-s4 @atom:o @atom:s4 @atom:c3 @atom:s4 + @dihedral:o-s6-c3-s6 @atom:o @atom:s6 @atom:c3 @atom:s6 + @dihedral:os-c-c3-c @atom:os @atom:c @atom:c3 @atom:c + @dihedral:os-c-c3-c @atom:os @atom:c @atom:c3 @atom:c + @dihedral:os-p3-os-c3 @atom:os @atom:p3 @atom:os @atom:c3 + @dihedral:os-p5-n3-c3 @atom:os @atom:p5 @atom:n3 @atom:c3 + @dihedral:os-p5-n4-c3 @atom:os @atom:p5 @atom:n4 @atom:c3 + @dihedral:os-p5-na-cc @atom:os @atom:p5 @atom:na @atom:cc + @dihedral:os-p5-nh-c2 @atom:os @atom:p5 @atom:nh @atom:c2 + @dihedral:os-p5-no-o @atom:os @atom:p5 @atom:no @atom:o + @dihedral:os-p5-no-o @atom:os @atom:p5 @atom:no @atom:o + @dihedral:os-p5-p3-c3 @atom:os @atom:p5 @atom:p3 @atom:c3 + @dihedral:os-p5-ss-c3 @atom:os @atom:p5 @atom:ss @atom:c3 + @dihedral:os-py-ca-ca @atom:os @atom:py @atom:ca @atom:ca + @dihedral:os-py-ce-c2 @atom:os @atom:py @atom:ce @atom:c2 + @dihedral:os-py-ce-c3 @atom:os @atom:py @atom:ce @atom:c3 + @dihedral:os-py-pe-c2 @atom:os @atom:py @atom:pe @atom:c2 + @dihedral:os-py-py-c3 @atom:os @atom:py @atom:py @atom:c3 + @dihedral:os-py-py-os @atom:os @atom:py @atom:py @atom:os + @dihedral:os-py-sx-c3 @atom:os @atom:py @atom:sx @atom:c3 + @dihedral:os-py-sy-c3 @atom:os @atom:py @atom:sy @atom:c3 + @dihedral:os-py-sy-c3 @atom:os @atom:py @atom:sy @atom:c3 + @dihedral:p3-c3-p3-hp @atom:p3 @atom:c3 @atom:p3 @atom:hp + @dihedral:s-c-c3-c @atom:s @atom:c @atom:c3 @atom:c + @dihedral:sh-c3-c3-n @atom:sh @atom:c3 @atom:c3 @atom:n + @dihedral:sh-c3-sh-hs @atom:sh @atom:c3 @atom:sh @atom:hs + @dihedral:ss-c3-ss-c3 @atom:ss @atom:c3 @atom:ss @atom:c3 + @dihedral:c3-c3-ca-ca @atom:c3 @atom:c3 @atom:ca @atom:ca + @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o + @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o + @dihedral:c3-c3-c-o @atom:c3 @atom:c3 @atom:c @atom:o + @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 + @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 + @dihedral:c3-c3-os-c3 @atom:c3 @atom:c3 @atom:os @atom:c3 + @dihedral:ca-ca-c-o @atom:ca @atom:ca @atom:c @atom:o + @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c + @dihedral:o-c-c3-c @atom:o @atom:c @atom:c3 @atom:c + @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o + @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o + @dihedral:os-c3-c-o @atom:os @atom:c3 @atom:c @atom:o + @dihedral:c2-ce-cs-c3 @atom:c2 @atom:ce @atom:cs @atom:c3 + @dihedral:c2-ce-c-c3 @atom:c2 @atom:ce @atom:c @atom:c3 + @dihedral:c2-ce-ce-c2 @atom:c2 @atom:ce @atom:ce @atom:c2 + @dihedral:c2-n-c-c3 @atom:c2 @atom:n @atom:c @atom:c3 + @dihedral:c2-n-cs-c3 @atom:c2 @atom:n @atom:cs @atom:c3 + @dihedral:c2-ne-c-c3 @atom:c2 @atom:ne @atom:c @atom:c3 + @dihedral:c2-ne-cs-c3 @atom:c2 @atom:ne @atom:cs @atom:c3 + @dihedral:c2-pe-c-c3 @atom:c2 @atom:pe @atom:c @atom:c3 + @dihedral:c2-pe-cs-c3 @atom:c2 @atom:pe @atom:cs @atom:c3 + @dihedral:c3-cs-cs-c3 @atom:c3 @atom:cs @atom:cs @atom:c3 + @dihedral:c3-c-c-c3 @atom:c3 @atom:c @atom:c @atom:c3 + @dihedral:c3-c-cs-c3 @atom:c3 @atom:c @atom:cs @atom:c3 + @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca + @dihedral:c3-c-n-ca @atom:c3 @atom:c @atom:n @atom:ca + @dihedral:c3-cs-n-ca @atom:c3 @atom:cs @atom:n @atom:ca + @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3 + @dihedral:c3-n7-c3-c3 @atom:c3 @atom:n7 @atom:c3 @atom:c3 + @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3 + @dihedral:c3-n3-c3-c3 @atom:c3 @atom:n3 @atom:c3 @atom:c3 + @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3 + @dihedral:c3-n-cs-c3 @atom:c3 @atom:n @atom:cs @atom:c3 + @dihedral:c3-nu-ca-ca @atom:c3 @atom:nu @atom:ca @atom:ca + @dihedral:c3-nh-ca-ca @atom:c3 @atom:nh @atom:ca @atom:ca + @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3 + @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3 + @dihedral:c3-os-cs-c3 @atom:c3 @atom:os @atom:cs @atom:c3 + @dihedral:c3-p3-c-c3 @atom:c3 @atom:p3 @atom:c @atom:c3 + @dihedral:c3-p3-cs-c3 @atom:c3 @atom:p3 @atom:cs @atom:c3 + @dihedral:c3-ss-c-c3 @atom:c3 @atom:ss @atom:c @atom:c3 + @dihedral:c3-ss-cs-c3 @atom:c3 @atom:ss @atom:cs @atom:c3 + @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3 + @dihedral:c3-sx-c-c3 @atom:c3 @atom:sx @atom:c @atom:c3 + @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3 + @dihedral:c3-sx-cs-c3 @atom:c3 @atom:sx @atom:cs @atom:c3 + @dihedral:c3-sy-cs-c3 @atom:c3 @atom:sy @atom:cs @atom:c3 + @dihedral:c3-sy-c-c3 @atom:c3 @atom:sy @atom:c @atom:c3 + @dihedral:ca-ca-c-c3 @atom:ca @atom:ca @atom:c @atom:c3 + @dihedral:ca-ca-cs-c3 @atom:ca @atom:ca @atom:cs @atom:c3 + @dihedral:c-c3-c3-c3 @atom:c @atom:c3 @atom:c3 @atom:c3 + @dihedral:c-n-cs-c3 @atom:c @atom:n @atom:cs @atom:c3 + @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3 + @dihedral:c-n-c-c3 @atom:c @atom:n @atom:c @atom:c3 + @dihedral:hc-c3-c-c3 @atom:hc @atom:c3 @atom:c @atom:c3 + @dihedral:hc-c3-cs-c3 @atom:hc @atom:c3 @atom:cs @atom:c3 + @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3 + @dihedral:hn-n4-c-c3 @atom:hn @atom:n4 @atom:c @atom:c3 + @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3 + @dihedral:hn-n4-cs-c3 @atom:hn @atom:n4 @atom:cs @atom:c3 + @dihedral:ho-oh-c-c3 @atom:ho @atom:oh @atom:c @atom:c3 + @dihedral:ho-oh-cs-c3 @atom:ho @atom:oh @atom:cs @atom:c3 + @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3 + @dihedral:hs-sh-cs-c3 @atom:hs @atom:sh @atom:cs @atom:c3 + @dihedral:o-n-c-c3 @atom:o @atom:n @atom:c @atom:c3 + @dihedral:o-n-cs-c3 @atom:o @atom:n @atom:cs @atom:c3 + @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5 + @dihedral:o-p5-c3-p5 @atom:o @atom:p5 @atom:c3 @atom:p5 + @dihedral:os-py-c-c3 @atom:os @atom:py @atom:c @atom:c3 + @dihedral:os-py-cs-c3 @atom:os @atom:py @atom:cs @atom:c3 + } # (end of Dihedrals By Type) + + write_once("In Settings") { + improper_coeff @improper:X-o-c-o cvff 1.1 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-X-c-o cvff 10.5 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-X-ca-ha cvff 1.1 -1 2 # bsd.on C6H6 nmodes + improper_coeff @improper:X-X-n-hn cvff 1.1 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-X-n2-hn cvff 1.1 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-X-na-hn cvff 1.1 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-c3-n-c3 cvff 1.1 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:X-n2-ca-n2 cvff 10.5 -1 2 # JCC,7,(1986),230 + improper_coeff @improper:c-c2-c2-c3 cvff 1.1 -1 2 # dac guess, 9/94 + improper_coeff @improper:c-ca-ca-c3 cvff 1.1 -1 2 # dac guess, 9/94 + improper_coeff @improper:c-c3-n-hn cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:c-c3-n-o cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:c2-c2-na-c3 cvff 1.1 -1 2 + improper_coeff @improper:c2-c-c2-c3 cvff 1.1 -1 2 + improper_coeff @improper:c2-c3-c2-hc cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:c2-c3-ca-hc cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:c2-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:c3-o-c-oh cvff 1.1 -1 2 + improper_coeff @improper:c3-c2-c2-n2 cvff 1.1 -1 2 + improper_coeff @improper:c3-c2-c2-na cvff 1.1 -1 2 + improper_coeff @improper:c3-ca-ca-n2 cvff 1.1 -1 2 + improper_coeff @improper:c3-ca-ca-na cvff 1.1 -1 2 + improper_coeff @improper:ca-ca-ca-c2 cvff 1.1 -1 2 + improper_coeff @improper:ca-ca-ca-c3 cvff 1.1 -1 2 + improper_coeff @improper:ca-ca-ca-f cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:ca-ca-ca-cl cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:ca-ca-ca-br cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:ca-ca-ca-i cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:ca-ca-c-oh cvff 1.1 -1 2 # (not used in tyr!) + improper_coeff @improper:ca-ca-na-c3 cvff 1.1 -1 2 + improper_coeff @improper:ca-c-ca-c3 cvff 1.1 -1 2 + improper_coeff @improper:ca-hc-c-o cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:ca-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 + improper_coeff @improper:hc-o-c-oh cvff 1.1 -1 2 # Junmei et al.1999 + improper_coeff @improper:hc-o-c-os cvff 1.1 -1 2 + improper_coeff @improper:n2-c2-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 + improper_coeff @improper:n2-ca-ca-n2 cvff 1.1 -1 2 # dac guess, 9/94 + improper_coeff @improper:na-n2-ca-n2 cvff 1.1 -1 2 # dac, 10/94 + } # (end of improper_coeffs) + + write_once("Data Impropers By Type (gaff_imp.py)") { + @improper:X-o-c-o @atom:* @atom:o @atom:c @atom:o + @improper:X-X-c-o @atom:* @atom:* @atom:c @atom:o + @improper:X-X-ca-ha @atom:* @atom:* @atom:ca @atom:ha + @improper:X-X-n-hn @atom:* @atom:* @atom:n @atom:hn + @improper:X-X-n2-hn @atom:* @atom:* @atom:n2 @atom:hn + @improper:X-X-na-hn @atom:* @atom:* @atom:na @atom:hn + @improper:X-c3-n-c3 @atom:* @atom:c3 @atom:n @atom:c3 + @improper:X-n2-ca-n2 @atom:* @atom:n2 @atom:ca @atom:n2 + @improper:c-c2-c2-c3 @atom:c @atom:c2 @atom:c2 @atom:c3 + @improper:c-ca-ca-c3 @atom:c @atom:ca @atom:ca @atom:c3 + @improper:c-c3-n-hn @atom:c @atom:c3 @atom:n @atom:hn + @improper:c-c3-n-o @atom:c @atom:c3 @atom:n @atom:o + @improper:c2-c2-na-c3 @atom:c2 @atom:c2 @atom:na @atom:c3 + @improper:c2-c-c2-c3 @atom:c2 @atom:c @atom:c2 @atom:c3 + @improper:c2-c3-c2-hc @atom:c2 @atom:c3 @atom:c2 @atom:hc + @improper:c2-c3-ca-hc @atom:c2 @atom:c3 @atom:ca @atom:hc + @improper:c2-hc-c-o @atom:c2 @atom:hc @atom:c @atom:o + @improper:c3-o-c-oh @atom:c3 @atom:o @atom:c @atom:oh + @improper:c3-c2-c2-n2 @atom:c3 @atom:c2 @atom:c2 @atom:n2 + @improper:c3-c2-c2-na @atom:c3 @atom:c2 @atom:c2 @atom:na + @improper:c3-ca-ca-n2 @atom:c3 @atom:ca @atom:ca @atom:n2 + @improper:c3-ca-ca-na @atom:c3 @atom:ca @atom:ca @atom:na + @improper:ca-ca-ca-c2 @atom:ca @atom:ca @atom:ca @atom:c2 + @improper:ca-ca-ca-c3 @atom:ca @atom:ca @atom:ca @atom:c3 + @improper:ca-ca-ca-f @atom:ca @atom:ca @atom:ca @atom:f + @improper:ca-ca-ca-cl @atom:ca @atom:ca @atom:ca @atom:cl + @improper:ca-ca-ca-br @atom:ca @atom:ca @atom:ca @atom:br + @improper:ca-ca-ca-i @atom:ca @atom:ca @atom:ca @atom:i + @improper:ca-ca-c-oh @atom:ca @atom:ca @atom:c @atom:oh + @improper:ca-ca-na-c3 @atom:ca @atom:ca @atom:na @atom:c3 + @improper:ca-c-ca-c3 @atom:ca @atom:c @atom:ca @atom:c3 + @improper:ca-hc-c-o @atom:ca @atom:hc @atom:c @atom:o + @improper:ca-n2-ca-n2 @atom:ca @atom:n2 @atom:ca @atom:n2 + @improper:hc-o-c-oh @atom:hc @atom:o @atom:c @atom:oh + @improper:hc-o-c-os @atom:hc @atom:o @atom:c @atom:os + @improper:n2-c2-ca-n2 @atom:n2 @atom:c2 @atom:ca @atom:n2 + @improper:n2-ca-ca-n2 @atom:n2 @atom:ca @atom:ca @atom:n2 + @improper:na-n2-ca-n2 @atom:na @atom:n2 @atom:ca @atom:n2 + } # (end of Impropers By Type) + + + write_once("In Init") { + # Default styles and settings for AMBER based force-fields: + units real + atom_style full + bond_style hybrid harmonic + angle_style hybrid harmonic + dihedral_style hybrid fourier + improper_style hybrid cvff + pair_style hybrid lj/charmm/coul/long 9.0 10.0 10.0 + kspace_style pppm 0.0001 + + # NOTE: If you do not want to use long-range coulombic forces, + # comment out the two lines above and uncomment this line: + # pair_style hybrid lj/charmm/coul/charmm 9.0 10.0 + + pair_modify mix arithmetic + special_bonds amber + } + +} + + diff --git a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt b/tools/moltemplate/moltemplate/force_fields/loplsaa.lt index 0c9614632c..017411a75f 100644 --- a/tools/moltemplate/moltemplate/force_fields/loplsaa.lt +++ b/tools/moltemplate/moltemplate/force_fields/loplsaa.lt @@ -1,17 +1,17 @@ -########################################################################### -## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## -## SOURCE: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 ## -## CREDIT: Sebastian Echeverri (file format conversion) ## -########################################################################### +############################################################################ +## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## +## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459 +## Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ## +## CREDIT: Sebastian Echeverri (file format conversion) ## +############################################################################ # This file was generated using: -# tinkerparm2lt.py -name LOPLSAA -file loplsaa_ext.prm -dihedral-style opls -# (and then edited manually to make sure the -# bond, angle, and improper interactions for these atoms -# remain unchanged) +# tinkerparm2lt.py -name OPLSAA -file loplsaa_ext.prm -dihedral-style opls -zeropad 3 +# (...and then EDITED manually to make sure the default bond, angle, +# and improper interactions for these atoms remain unchanged) -import "oplsaa.lt" # <-- Load the ordinary OPLS parameters - # We will extend and override them below +import "oplsaa.lt" # <-- Load the ordinary OPLS parameters first + # We will augment and override them below @@ -22,12 +22,20 @@ OPLSAA { write_once("In Charges") { set type @atom:80L charge -0.222 # "Alkane CH3- (LOPLS CT_CH3)" set type @atom:81L charge -0.148 # "Alkane -CH2- (LOPLS CT_CH2)" + set type @atom:81LL charge 0.19 # "Alkane -CH2- (LOPLS ALT)" set type @atom:85LCH3 charge 0.074 # "Alkane H-C CH3 (LOPLS HC_CH3)" set type @atom:85LCH2 charge 0.074 # "Alkane H-C CH2 (LOPLS HC_CH2)" set type @atom:87L charge -0.16 # "Alkene RH-C= (LOPLS CM_CH)" set type @atom:89L charge 0.16 # "Alkene H-C= (LOPLS HC_CH)" set type @atom:86L charge 0.0 # "Alkene R2-C= (LOPLS)" set type @atom:88L charge -0.23 # "Alkene H2-C= (LOPLS)" + set type @atom:96L charge -0.683 # "Alcohol -OH (LOPLS)" + set type @atom:97L charge 0.418 # "Alcohol -OH (LOPLS)" + set type @atom:111L charge -0.7 # "Diol -OH (LOPLS)" + set type @atom:112L charge 0.435 # "Diol -OH (LOPLS)" + set type @atom:113L charge -0.73 # "Triol -OH (LOPLS)" + set type @atom:114L charge 0.465 # "Triol -OH (LOPLS)" + set type @atom:118L charge 0.06 # "Diol & Triol H-COH (LOPLS)" set type @atom:169L charge 0.005 # "Chloroalkene Cl-CH= (LOPLS)" set type @atom:266L charge -0.07 # "Uracil & Thymine C5 (LOPLS)" set type @atom:267L charge 0.08 # "Uracil & Thymine C6 (LOPLS)" @@ -37,9 +45,14 @@ OPLSAA { set type @atom:325L charge 0.1 # "CytosineH+ C6 (LOPLS)" set type @atom:340L charge 0.18 # "Trifluorothymine CF3- (LOPLS)" set type @atom:342L charge 0.12 # "Chloroalkene Cl2-C= (LOPLS)" + set type @atom:406L charge 0.75 # "Ester -COOR (LOPLS)" + set type @atom:407L charge -0.55 # "Ester C=O (LOPLS)" + set type @atom:408L charge -0.45 # "Ester CO-O-R (LOPLS)" set type @atom:458L charge -0.03 # "Vinyl Ether =CH-OR (LOPLS)" set type @atom:459L charge 0.085 # "Vinyl Ether =CR-OR (LOPLS)" set type @atom:649L charge -0.344 # "Cl..CH3..Cl- Sn2 TS (LOPLS)" + set type @atom:718L charge 0.06 # "Propylene Carbonate CH2 (LOPLS)" + set type @atom:718LL charge 0.03 # "Propylene Carbonate CH2 (LOPLS ALT)" set type @atom:900L charge -0.25 # "Allene/Ketene H2C=C=X (LOPLS)" set type @atom:901L charge -0.1 # "Allene/Ketene HRC=C=X (LOPLS)" set type @atom:902L charge 0.05 # "Allene/Ketene R2C=C=X (LOPLS)" @@ -49,12 +62,20 @@ OPLSAA { write_once("Data Masses") { @atom:80L 12.011 @atom:81L 12.011 + @atom:81LL 12.011 @atom:85LCH3 1.008 @atom:85LCH2 1.008 @atom:87L 12.011 @atom:89L 1.008 @atom:86L 12.011 @atom:88L 12.011 + @atom:96L 15.999 + @atom:97L 1.008 + @atom:111L 15.999 + @atom:112L 1.008 + @atom:113L 15.999 + @atom:114L 1.008 + @atom:118L 1.008 @atom:169L 12.011 @atom:266L 12.011 @atom:267L 12.011 @@ -64,66 +85,113 @@ OPLSAA { @atom:325L 12.011 @atom:340L 12.011 @atom:342L 12.011 + @atom:406L 12.011 + @atom:407L 15.999 + @atom:408L 15.999 @atom:458L 12.011 @atom:459L 12.011 @atom:649L 12.011 + @atom:718L 1.008 + @atom:718LL 1.008 @atom:900L 12.011 @atom:901L 12.011 @atom:902L 12.011 } #(end of atom masses) - # ------- force-field-IDs for bonded interaction lookup ------- - # (First append the "force-field-ID" to the atom type name. - # Later use these expanded names for force-field lookup.) - replace{ @atom:80L @atom:80L_b13_a13_d13L_i13 } - replace{ @atom:81L @atom:81L_b13_a13_d13L_i13 } - replace{ @atom:85LCH3 @atom:85LCH3_b46_a46_d46_i46 } - replace{ @atom:85LCH2 @atom:85LCH2_b46_a46_d46_i46 } - replace{ @atom:87L @atom:87L_b47_a47_d47L_i47 } - replace{ @atom:89L @atom:89L_b46_a46_d46_i46 } - replace{ @atom:86L @atom:86L_b47_a47_d47L_i47 } - replace{ @atom:88L @atom:88L_b47_a47_d47L_i47 } - replace{ @atom:169L @atom:169L_b47_a47_d47L_i47 } - replace{ @atom:266L @atom:266L_b47_a47_d47L_i47 } - replace{ @atom:267L @atom:267L_b47_a47_d47L_i47 } - replace{ @atom:280L @atom:280L_b47_a47_d47L_i47 } - replace{ @atom:281L @atom:281L_b47_a47_d47L_i47 } - replace{ @atom:324L @atom:324L_b47_a47_d47L_i47 } - replace{ @atom:325L @atom:325L_b47_a47_d47L_i47 } - replace{ @atom:340L @atom:340L_b47_a47_d47L_i47 } - replace{ @atom:342L @atom:342L_b47_a47_d47L_i47 } - replace{ @atom:458L @atom:458L_b47_a47_d47L_i47 } - replace{ @atom:459L @atom:459L_b47_a47_d47L_i47 } - replace{ @atom:649L @atom:649L_b47_a47_d47L_i47 } - replace{ @atom:900L @atom:900L_b47_a47_d47L_i47 } - replace{ @atom:901L @atom:901L_b47_a47_d47L_i47 } - replace{ @atom:902L @atom:902L_b47_a47_d47L_i47 } - #(end of force-field-IDs) + + # ---------- EQUIVALENCE CATEGORIES for bonded interaction lookup ---------- + # Each type of atom has a separate ID used for looking up bond parameters + # and a separate ID for looking up 3-body angle interaction parameters + # and a separate ID for looking up 4-body dihedral interaction parameters + # and a separate ID for looking up 4-body improper interaction parameters + # The complete @atom type name includes ALL of these ID numbers. There's + # no need to force the end-user to type the complete name of each atom. + # The "replace" command used below informs moltemplate that the short + # @atom names we have been using abovee are equivalent to the complete + # @atom names used below: + + replace{ @atom:80L @atom:80L_b013_a013_d013L_i013 } + replace{ @atom:81L @atom:81L_b013_a013_d013L_i013 } + replace{ @atom:81LL @atom:81LL_b013_a013_d013LL_i013 } + replace{ @atom:85LCH3 @atom:85LCH3_b046_a046_d046_i046 } + replace{ @atom:85LCH2 @atom:85LCH2_b046_a046_d046_i046 } + replace{ @atom:87L @atom:87L_b047_a047_d047L_i047 } + replace{ @atom:89L @atom:89L_b046_a046_d046_i046 } + replace{ @atom:86L @atom:86L_b047_a047_d047L_i047 } + replace{ @atom:88L @atom:88L_b047_a047_d047L_i047 } + replace{ @atom:96L @atom:96L_b005_a005_d005L_i005 } + replace{ @atom:97L @atom:97L_b007_a007_d007L_i007 } + replace{ @atom:111L @atom:111L_b005_a005_d005L_i005 } + replace{ @atom:112L @atom:112L_b007_a007_d007L_i007 } + replace{ @atom:113L @atom:113L_b005_a005_d005L_i005 } + replace{ @atom:114L @atom:114L_b007_a007_d007L_i007 } + replace{ @atom:118L @atom:118L_b046_a046_d046L_i046 } + replace{ @atom:169L @atom:169L_b047_a047_d047L_i047 } + replace{ @atom:266L @atom:266L_b047_a047_d047L_i047 } + replace{ @atom:267L @atom:267L_b047_a047_d047L_i047 } + replace{ @atom:280L @atom:280L_b047_a047_d047L_i047 } + replace{ @atom:281L @atom:281L_b047_a047_d047L_i047 } + replace{ @atom:324L @atom:324L_b047_a047_d047L_i047 } + replace{ @atom:325L @atom:325L_b047_a047_d047L_i047 } + replace{ @atom:340L @atom:340L_b047_a047_d047L_i047 } + replace{ @atom:342L @atom:342L_b047_a047_d047L_i047 } + replace{ @atom:406L @atom:406L_b003_a003_d003L_i003 } + replace{ @atom:407L @atom:407L_b004_a004_d004L_i004 } + replace{ @atom:408L @atom:408L_b020_a020_d020L_i020 } + replace{ @atom:458L @atom:458L_b047_a047_d047L_i047 } + replace{ @atom:459L @atom:459L_b047_a047_d047L_i047 } + replace{ @atom:649L @atom:649L_b047_a047_d047L_i047 } + replace{ @atom:718L @atom:718L_b046_a046_d046L_i046 } + replace{ @atom:718LL @atom:718LL_b046_a046_d046L_i046 } + replace{ @atom:900L @atom:900L_b047_a047_d047L_i047 } + replace{ @atom:901L @atom:901L_b047_a047_d047L_i047 } + replace{ @atom:902L @atom:902L_b047_a047_d047L_i047 } + + + + + # --------------- Non-Bonded interactions: --------------------- + # http://lammps.sandia.gov/doc/pair_lj.html + # Syntax: + # pair_coeff AtomType1 AtomType2 parameters... write_once("In Settings") { - pair_coeff @atom:80L_b13_a13_d13L_i13 @atom:80L_b13_a13_d13L_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:81L_b13_a13_d13L_i13 @atom:81L_b13_a13_d13L_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:85LCH3_b46_a46_d46_i46 @atom:85LCH3_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:85LCH2_b46_a46_d46_i46 @atom:85LCH2_b46_a46_d46_i46 lj/cut/coul/long 0.026290630975 2.5 - pair_coeff @atom:87L_b47_a47_d47L_i47 @atom:87L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:89L_b46_a46_d46_i46 @atom:89L_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:86L_b47_a47_d47L_i47 @atom:86L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:88L_b47_a47_d47L_i47 @atom:88L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:169L_b47_a47_d47L_i47 @atom:169L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:266L_b47_a47_d47L_i47 @atom:266L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:267L_b47_a47_d47L_i47 @atom:267L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:280L_b47_a47_d47L_i47 @atom:280L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:281L_b47_a47_d47L_i47 @atom:281L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:324L_b47_a47_d47L_i47 @atom:324L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:325L_b47_a47_d47L_i47 @atom:325L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:340L_b47_a47_d47L_i47 @atom:340L_b47_a47_d47L_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:342L_b47_a47_d47L_i47 @atom:342L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:458L_b47_a47_d47L_i47 @atom:458L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:459L_b47_a47_d47L_i47 @atom:459L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:649L_b47_a47_d47L_i47 @atom:649L_b47_a47_d47L_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:900L_b47_a47_d47L_i47 @atom:900L_b47_a47_d47L_i47 lj/cut/coul/long 0.086 3.3 - pair_coeff @atom:901L_b47_a47_d47L_i47 @atom:901L_b47_a47_d47L_i47 lj/cut/coul/long 0.086 3.3 - pair_coeff @atom:902L_b47_a47_d47L_i47 @atom:902L_b47_a47_d47L_i47 lj/cut/coul/long 0.086 3.3 + pair_coeff @atom:80L_b013_a013_d013L_i013 @atom:80L_b013_a013_d013L_i013 0.066 3.5 + pair_coeff @atom:81L_b013_a013_d013L_i013 @atom:81L_b013_a013_d013L_i013 0.066 3.5 + pair_coeff @atom:81LL_b013_a013_d013LL_i013 @atom:81LL_b013_a013_d013LL_i013 0.066 0.35 + pair_coeff @atom:85LCH3_b046_a046_d046_i046 @atom:85LCH3_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:85LCH2_b046_a046_d046_i046 @atom:85LCH2_b046_a046_d046_i046 0.026290630975 2.5 + pair_coeff @atom:87L_b047_a047_d047L_i047 @atom:87L_b047_a047_d047L_i047 0.076 3.55 + pair_coeff @atom:89L_b046_a046_d046_i046 @atom:89L_b046_a046_d046_i046 0.03 2.42 + pair_coeff @atom:86L_b047_a047_d047L_i047 @atom:86L_b047_a047_d047L_i047 0.076 3.55 + pair_coeff @atom:88L_b047_a047_d047L_i047 @atom:88L_b047_a047_d047L_i047 0.076 3.55 + pair_coeff @atom:96L_b005_a005_d005L_i005 @atom:96L_b005_a005_d005L_i005 0.17 0.312 + pair_coeff @atom:97L_b007_a007_d007L_i007 @atom:97L_b007_a007_d007L_i007 0.0 0.0 + pair_coeff @atom:111L_b005_a005_d005L_i005 @atom:111L_b005_a005_d005L_i005 0.17 0.307 + pair_coeff @atom:112L_b007_a007_d007L_i007 @atom:112L_b007_a007_d007L_i007 0.0 0.0 + pair_coeff @atom:113L_b005_a005_d005L_i005 @atom:113L_b005_a005_d005L_i005 0.17 0.307 + pair_coeff @atom:114L_b007_a007_d007L_i007 @atom:114L_b007_a007_d007L_i007 0.0 0.0 + pair_coeff @atom:118L_b046_a046_d046L_i046 @atom:118L_b046_a046_d046L_i046 0.03 0.25 + pair_coeff @atom:169L_b047_a047_d047L_i047 @atom:169L_b047_a047_d047L_i047 0.076 3.55 + pair_coeff @atom:266L_b047_a047_d047L_i047 @atom:266L_b047_a047_d047L_i047 0.08 3.5 + pair_coeff @atom:267L_b047_a047_d047L_i047 @atom:267L_b047_a047_d047L_i047 0.08 3.5 + pair_coeff @atom:280L_b047_a047_d047L_i047 @atom:280L_b047_a047_d047L_i047 0.08 3.5 + pair_coeff @atom:281L_b047_a047_d047L_i047 @atom:281L_b047_a047_d047L_i047 0.08 3.5 + pair_coeff @atom:324L_b047_a047_d047L_i047 @atom:324L_b047_a047_d047L_i047 0.08 3.5 + pair_coeff @atom:325L_b047_a047_d047L_i047 @atom:325L_b047_a047_d047L_i047 0.08 3.5 + pair_coeff @atom:340L_b047_a047_d047L_i047 @atom:340L_b047_a047_d047L_i047 0.08 3.5 + pair_coeff @atom:342L_b047_a047_d047L_i047 @atom:342L_b047_a047_d047L_i047 0.076 3.55 + pair_coeff @atom:406L_b003_a003_d003L_i003 @atom:406L_b003_a003_d003L_i003 0.105 0.31875 + pair_coeff @atom:407L_b004_a004_d004L_i004 @atom:407L_b004_a004_d004L_i004 0.168 0.3108 + pair_coeff @atom:408L_b020_a020_d020L_i020 @atom:408L_b020_a020_d020L_i020 0.17 0.255 + pair_coeff @atom:458L_b047_a047_d047L_i047 @atom:458L_b047_a047_d047L_i047 0.076 3.55 + pair_coeff @atom:459L_b047_a047_d047L_i047 @atom:459L_b047_a047_d047L_i047 0.076 3.55 + pair_coeff @atom:649L_b047_a047_d047L_i047 @atom:649L_b047_a047_d047L_i047 0.076 3.55 + pair_coeff @atom:718L_b046_a046_d046L_i046 @atom:718L_b046_a046_d046L_i046 0.15 0.242 + pair_coeff @atom:718LL_b046_a046_d046L_i046 @atom:718LL_b046_a046_d046L_i046 0.15 0.242 + pair_coeff @atom:900L_b047_a047_d047L_i047 @atom:900L_b047_a047_d047L_i047 0.086 3.3 + pair_coeff @atom:901L_b047_a047_d047L_i047 @atom:901L_b047_a047_d047L_i047 0.086 3.3 + pair_coeff @atom:902L_b047_a047_d047L_i047 @atom:902L_b047_a047_d047L_i047 0.086 3.3 } #(end of pair_coeffs) @@ -135,499 +203,69 @@ OPLSAA { # Dihedral parameters for some of these atoms are modified: + # ----------- Dihedral Interactions: ------------ + # http://lammps.sandia.gov/doc/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... + write_once("In Settings") { - dihedral_coeff @dihedral:13L-13L-13L-13L opls 0.6446926386 -0.2143420172 0.1782194073 0.0 - dihedral_coeff @dihedral:X-47L-47L-X opls 0.0 12.2502629063 0.0 0.0 - dihedral_coeff @dihedral:47L-47L-13L-13L opls -0.8050121893 0.3218905354 -0.1032768881 0.0 - dihedral_coeff @dihedral:13L-13L-13L-47L opls 0.4821902486 0.1343683078 0.1777461759 0.0 + dihedral_coeff @dihedral:013L_013L_013L_013L 0.6446926386 -0.2143420172 0.1782194073 0.0 + dihedral_coeff @dihedral:X_047L_047L_X 0.0 12.2502629063 0.0 0.0 + dihedral_coeff @dihedral:047L_047L_013L_013L -0.8050121893 0.3218905354 -0.1032768881 0.0 + dihedral_coeff @dihedral:013L_013L_013L_047L 0.4821902486 0.1343683078 0.1777461759 0.0 + dihedral_coeff @dihedral:046L_013LL_005L_007L 0.00962596 -0.0145554 0.381091 0.0 + dihedral_coeff @dihedral:046L_013LL_013LL_005L 0.0143774 0.033021 0.26687 0.0 + dihedral_coeff @dihedral:013LL_013LL_005L_007L -0.675785 -0.0160421 0.373199 0.0 + dihedral_coeff @dihedral:013LL_013LL_013LL_005L 1.31261 -0.266307 0.637867 0.0 + dihedral_coeff @dihedral:005L_013LL_013LL_005L 2.69106 -0.849706 0.725731 0.0 + dihedral_coeff @dihedral:013LL_003L_020L_013LL 3.11923 5.73771 0.0 0.0 + dihedral_coeff @dihedral:013LL_020L_003L_004L 0.0 5.73772 0.0 0.0 + dihedral_coeff @dihedral:046L_013LL_003L_020L -0.00742471 0.00217734 0.111803 0.0 + dihedral_coeff @dihedral:003L_020L_013LL_013LL -1.7354 -1.24844 0.623897 0.0 + dihedral_coeff @dihedral:046L_013LL_013LL_020L 0.0113337 0.0236209 0.429747 0.0 + dihedral_coeff @dihedral:013LL_013LL_003L_020L 0.884988 -0.626905 -0.493344 0.0 + dihedral_coeff @dihedral:013LL_013LL_003L_004L -0.276019 1.23685 -0.670745 0.0 + dihedral_coeff @dihedral:003L_013LL_013LL_046L -0.0021152 0.0173542 -0.295208 0.0 + dihedral_coeff @dihedral:003L_013LL_013LL_013LL -2.30738 -0.627326 0.621951 0.0 + dihedral_coeff @dihedral:013LL_013LL_013LL_020L 2.25871 -1.02408 1.0071 0.0 + dihedral_coeff @dihedral:020L_013LL_013LL_020L 4.66787 -2.62698 1.3248 0.0 + dihedral_coeff @dihedral:005L_013LL_013LL_020L 5.03208 -2.37742 1.23809 0.0 } #(end of dihedral_coeffs) - - # First we must slightly loosen the requirements to generate dihedrals - # involving atom types d13 or d47. We want the same rules to apply - # for atoms of type d13L and d47L. To cover both of these cases, - # I replaced "d13_" with "d13*_" in the lines below: - # (Later I will add the custom dihedrals for these atom types.) + # Rules for creating dihedral interactions according to atom type: + # DihedralTypeName AtomType1 AtomType2 AtomType3 AtomType4 + # (* = wildcard) write_once("Data Dihedrals By Type") { - @dihedral:2-2-2-13 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13*_i* - @dihedral:2-2-13-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d2_i* - @dihedral:4-3-3-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-3-3-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-3-3-24 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* - @dihedral:13-3-3-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i* - @dihedral:13-3-5-7 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* - @dihedral:1-3-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:1-3-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:3-3-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:4-3-13-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:* - @dihedral:4-3-13-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:4-3-13-21 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i* - @dihedral:4-3-13-44 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* - @dihedral:4-3-13-24 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* - @dihedral:4-3-13-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:4-3-13-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* - @dihedral:5-3-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:5-3-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* - @dihedral:5-3-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:13-3-13-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-3-13-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:20-3-13-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:20-3-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:21-3-13-13 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:21-3-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:24-3-13-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:24-3-13-21 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i* - @dihedral:24-3-13-24 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* - @dihedral:24-3-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:46-3-13-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-3-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:48-3-13-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:52-3-13-13 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:52-3-13-44 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* - @dihedral:52-3-13-46 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:65-3-13-13 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:65-3-13-46 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:107-3-13-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:4-3-20-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-3-20-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-3-20-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* - @dihedral:24-3-20-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-3-20-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* - @dihedral:48-3-20-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* - @dihedral:3-3-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* - @dihedral:4-3-24-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* - @dihedral:4-3-24-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47*_i* - @dihedral:5-3-24-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-3-24-5 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d5_i* - @dihedral:13-3-24-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-3-24-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:13-3-24-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* - @dihedral:20-3-24-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* - @dihedral:24-3-24-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-3-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* - @dihedral:47-3-24-45 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:X-3-47-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* - @dihedral:4-3-47-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:4-3-47-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:5-3-47-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:24-3-47-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:24-3-47-47 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:107-3-47-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:107-3-47-47 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:13-3-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:X-3-50-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i* - @dihedral:4-3-50-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* - @dihedral:5-3-50-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* - @dihedral:13-3-50-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* - @dihedral:13-3-56-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:* - @dihedral:13-3-56-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i* - @dihedral:4-3-107-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-3-107-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i* - @dihedral:7-5-13-2 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d2_i* - @dihedral:7-5-13-6 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d6_i* - @dihedral:7-5-13-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:7-5-13-46 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:7-5-13-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* - @dihedral:7-5-13-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* - @dihedral:7-5-13-50 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* - @dihedral:7-5-44-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* - @dihedral:7-5-47-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:7-5-79-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i* - @dihedral:X-13-13-3 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* - @dihedral:X-13-13-13 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:X-13-13-24 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* - @dihedral:1-13-13-1 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d1_i* - @dihedral:1-13-13-5 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d5_i* - @dihedral:1-13-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:1-13-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:3-13-13-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d3_i* - @dihedral:3-13-13-5 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d5_i* - @dihedral:3-13-13-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:3-13-13-15 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i* - @dihedral:3-13-13-16 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* - @dihedral:3-13-13-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* - @dihedral:3-13-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:3-13-13-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* - @dihedral:3-13-13-80 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* - @dihedral:5-13-13-5 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d5_i* - @dihedral:5-13-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:5-13-13-20 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* - @dihedral:5-13-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* - @dihedral:5-13-13-24 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* - @dihedral:5-13-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:13-13-13-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-13-15 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i* - @dihedral:13-13-13-16 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* - @dihedral:13-13-13-19 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* - @dihedral:13-13-13-21 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i* - @dihedral:13-13-13-44 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* - @dihedral:13-13-13-24 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* - @dihedral:13-13-13-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:13-13-13-51 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* - @dihedral:13-13-13-53 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* - @dihedral:13-13-13-65 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d65_i* - @dihedral:13-13-13-66 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d66_i* - @dihedral:13-13-13-79 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* - @dihedral:13-13-13-107 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* - @dihedral:13-13-13-108 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* - @dihedral:15-13-13-46 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:16-13-13-46 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:19-13-13-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:20-13-13-20 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* - @dihedral:20-13-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:21-13-13-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d21_i* - @dihedral:21-13-13-44 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* - @dihedral:21-13-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:44-13-13-44 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* - @dihedral:44-13-13-46 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:44-13-13-48 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* - @dihedral:24-13-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:24-13-13-48 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* - @dihedral:24-13-13-80 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* - @dihedral:46-13-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-13-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* - @dihedral:46-13-13-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* - @dihedral:46-13-13-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* - @dihedral:46-13-13-53 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* - @dihedral:46-13-13-55 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* - @dihedral:46-13-13-59 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* - @dihedral:46-13-13-62 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d62_i* - @dihedral:46-13-13-65 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d65_i* - @dihedral:46-13-13-66 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d66_i* - @dihedral:46-13-13-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* - @dihedral:46-13-13-80 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* - @dihedral:46-13-13-82 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d82_i* - @dihedral:46-13-13-83 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* - @dihedral:46-13-13-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* - @dihedral:46-13-13-87 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* - @dihedral:46-13-13-88 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d88_i* - @dihedral:46-13-13-102 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d102_i* - @dihedral:46-13-13-104 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d104_i* - @dihedral:46-13-13-107 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* - @dihedral:46-13-13-108 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* - @dihedral:46-13-13-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* - @dihedral:48-13-13-53 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* - @dihedral:108-13-13-108 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* - @dihedral:13-13-15-17 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i* - @dihedral:46-13-15-17 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i* - @dihedral:13-13-16-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-16-16 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* - @dihedral:46-13-16-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-16-16 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* - @dihedral:46-13-16-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* - @dihedral:X-13-18-19 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i* - @dihedral:46-13-18-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i* - @dihedral:X-13-19-18 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i* - @dihedral:X-13-19-19 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* - @dihedral:13-13-19-19 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* - @dihedral:46-13-19-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* - @dihedral:X-13-20-13 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* - @dihedral:56-13-20-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* - @dihedral:57-13-20-13 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-20-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* - @dihedral:13-13-20-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-20-64 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* - @dihedral:46-13-20-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:* - @dihedral:46-13-20-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* - @dihedral:46-13-20-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* - @dihedral:46-13-20-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* - @dihedral:46-13-20-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* - @dihedral:46-13-20-64 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* - @dihedral:13-13-44-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-44-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-44-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-44-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-44-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* - @dihedral:X-13-24-45 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:3-13-24-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* - @dihedral:3-13-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* - @dihedral:3-13-24-45 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:13-13-24-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* - @dihedral:13-13-24-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-24-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:13-13-24-59 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* - @dihedral:13-13-24-79 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* - @dihedral:13-13-24-91 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* - @dihedral:46-13-24-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* - @dihedral:46-13-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-24-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-24-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* - @dihedral:46-13-24-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* - @dihedral:48-13-24-59 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* - @dihedral:X-13-47-13 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* - @dihedral:X-13-47-46 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:X-13-47-47 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:X-13-47-50 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* - @dihedral:1-13-47-47 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:13-13-47-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-47-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:13-13-47-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* - @dihedral:46-13-47-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-47-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:46-13-47-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* - @dihedral:46-13-47-110 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d110_i* - @dihedral:47-13-47-13 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* - @dihedral:47-13-47-46 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:X-13-48-48 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:1-13-48-48 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-48-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* - @dihedral:21-13-48-48 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:46-13-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:64-13-48-48 @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:65-13-48-48 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:X-13-50-47 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* - @dihedral:13-13-50-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* - @dihedral:46-13-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* - @dihedral:46-13-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* - @dihedral:46-13-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* - @dihedral:13-13-51-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* @atom:* - @dihedral:13-13-51-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-51-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i* - @dihedral:13-13-53-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-53-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-53-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-53-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-53-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d48_i* - @dihedral:46-13-53-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* - @dihedral:13-13-55-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* - @dihedral:13-13-55-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-55-54 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i* - @dihedral:46-13-55-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-55-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-55-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-56-18 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d18_i* - @dihedral:X-13-57-X @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:* - @dihedral:13-13-57-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:* - @dihedral:13-13-57-62 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* - @dihedral:13-13-57-82 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* - @dihedral:20-13-57-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:* - @dihedral:20-13-57-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* - @dihedral:20-13-57-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* - @dihedral:13-13-59-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* @atom:* - @dihedral:13-13-59-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* - @dihedral:46-13-59-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d59_i* @atom:* - @dihedral:13-13-62-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d62_i* @atom:* - @dihedral:46-13-62-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d62_i* @atom:* - @dihedral:46-13-64-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* - @dihedral:46-13-64-52 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* - @dihedral:48-13-64-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* - @dihedral:48-13-64-52 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* - @dihedral:X-13-79-23 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* - @dihedral:X-13-79-24 @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d24_i* - @dihedral:13-13-79-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-79-23 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* - @dihedral:46-13-79-5 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d5_i* - @dihedral:46-13-79-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-79-23 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* - @dihedral:46-13-79-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-80-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:* - @dihedral:13-13-80-60 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i* - @dihedral:13-13-80-84 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* - @dihedral:46-13-80-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:* - @dihedral:46-13-80-60 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i* - @dihedral:46-13-80-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* - @dihedral:13-13-82-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d82_i* @atom:* - @dihedral:46-13-82-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d82_i* @atom:* - @dihedral:13-13-83-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* @atom:* - @dihedral:46-13-83-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* @atom:* - @dihedral:1-13-84-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:13-13-84-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:13-13-84-57 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d57_i* - @dihedral:21-13-84-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:46-13-84-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:1-13-87-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:13-13-87-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:21-13-87-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:46-13-87-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:13-13-88-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:46-13-88-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:X-13-90-X @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d90_i* @atom:* - @dihedral:46-13-90-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d90_i* @atom:* - @dihedral:46-13-91-91 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* - @dihedral:13-13-95-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-95-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d46_i* - @dihedral:13-13-102-103 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i* - @dihedral:46-13-102-103 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i* - @dihedral:13-13-104-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-104-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13*_i* - @dihedral:X-13-105-X @atom:* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:* - @dihedral:13-13-105-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:* - @dihedral:13-13-105-62 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i* - @dihedral:13-13-105-82 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i* - @dihedral:20-13-105-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:* - @dihedral:20-13-105-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i* - @dihedral:20-13-105-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i* - @dihedral:3-13-107-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-107-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* - @dihedral:13-13-107-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-107-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* - @dihedral:46-13-107-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-107-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-108-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-13-108-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-108-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-108-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* - @dihedral:46-13-108-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i* - @dihedral:13-13-109-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:46-13-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-13-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:13-16-16-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-16-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-16-48-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* - @dihedral:13-16-59-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* - @dihedral:18-18-56-13 @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-19-19-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-19-19-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d46_i* - @dihedral:13-19-19-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* - @dihedral:13-19-19-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d109_i* - @dihedral:46-19-19-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* - @dihedral:19-19-47-13 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* - @dihedral:19-19-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:19-19-47-47 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:13-20-44-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-20-44-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* - @dihedral:13-20-47-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-20-47-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:13-20-47-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* - @dihedral:13-20-47-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* - @dihedral:13-20-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-20-48-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* - @dihedral:13-20-51-5 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d5_i* - @dihedral:13-20-51-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-20-51-20 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i* - @dihedral:13-20-51-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i* - @dihedral:13-20-56-3 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d3_i* - @dihedral:13-20-59-56 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* - @dihedral:13-20-64-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-20-64-52 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* - @dihedral:108-20-108-13 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-44-44-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-44-44-45 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* - @dihedral:13-44-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-24-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-24-79-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* - @dihedral:13-24-82-61 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:47-24-86-48 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:47-24-86-56 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* - @dihedral:47-46-47-13 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* - @dihedral:47-46-47-46 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:X-47-47-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:* - @dihedral:X-47-47-19 @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d19_i* - @dihedral:3-47-47-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d24_i* - @dihedral:3-47-47-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:5-47-47-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* - @dihedral:5-47-47-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:13-47-47-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-47-47-19 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d19_i* - @dihedral:13-47-47-20 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d20_i* - @dihedral:13-47-47-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:19-47-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:20-47-47-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:21-47-47-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d21_i* - @dihedral:21-47-47-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:46-47-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d46_i* - @dihedral:46-47-47-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* - @dihedral:13-47-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:46-47-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:46-47-48-56 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* - @dihedral:47-47-48-48 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-47-50-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-47-50-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* - @dihedral:13-47-50-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i* - @dihedral:13-47-50-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* - @dihedral:13-47-50-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* - @dihedral:24-47-50-3 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d3_i* - @dihedral:46-47-50-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i* - @dihedral:46-47-50-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* - @dihedral:46-47-50-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i* - @dihedral:46-47-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* - @dihedral:46-47-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* - @dihedral:X-47-84-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:X-47-86-48 @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:3-47-86-86 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* - @dihedral:49-47-86-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:* - @dihedral:49-47-86-24 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d24_i* - @dihedral:X-47-87-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:X-47-88-X @atom:* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:13-47-110-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47*_i* - @dihedral:46-47-110-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47*_i* - @dihedral:X-48-48-13 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-48-48-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-48-48-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-48-48-49 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* - @dihedral:13-48-48-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* - @dihedral:47-48-48-49 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* - @dihedral:48-48-50-47 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* - @dihedral:56-48-50-47 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* - @dihedral:48-48-53-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* - @dihedral:55-48-55-13 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13*_i* - @dihedral:48-48-79-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13*_i* - @dihedral:56-48-101-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d101_i* @atom:*_b*_a*_d13*_i* - @dihedral:48-48-109-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-50-50-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-50-50-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* - @dihedral:13-50-50-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* - @dihedral:46-50-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* - @dihedral:47-50-50-47 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47*_i* - @dihedral:13-50-109-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-50-109-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:46-50-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* - @dihedral:47-50-109-13 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* - @dihedral:47-50-109-46 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* - @dihedral:47-50-109-109 @atom:*_b*_a*_d47*_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:13-53-82-61 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:13-56-56-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-56-56-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* - @dihedral:4-89-90-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13*_i* - @dihedral:91-89-90-13 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-91-91-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-91-91-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* - @dihedral:13-109-109-13 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13*_i* - @dihedral:13-109-109-46 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* - @dihedral:13-109-109-48 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i* - @dihedral:13-109-109-50 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i* - @dihedral:13-109-109-109 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:24-3-13-53 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* - @dihedral:52-3-13-24 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d24_i* - @dihedral:3-13-13-53 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* - @dihedral:3-13-13-83 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* - @dihedral:3-13-13-84 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* - @dihedral:3-13-13-85 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* - @dihedral:5-13-13-53 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* - @dihedral:15-13-13-53 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* - @dihedral:16-13-13-53 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* - @dihedral:13-13-13-55 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* - @dihedral:24-13-13-83 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* - @dihedral:53-13-13-83 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d83_i* - @dihedral:24-13-13-84 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* - @dihedral:53-13-13-84 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d84_i* - @dihedral:24-13-13-85 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* - @dihedral:46-13-13-85 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* - @dihedral:53-13-13-85 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* - @dihedral:3-13-53-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13*_i* - @dihedral:3-13-53-54 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* - @dihedral:13-13-53-54 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* - @dihedral:46-13-55-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i* - @dihedral:13-13-85-X @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* @atom:* - @dihedral:13-13-85-57 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* @atom:*_b*_a*_d57_i* - @dihedral:46-13-85-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d85_i* @atom:* - @dihedral:13-13-13-20 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d20_i* - @dihedral:13-13-13-47 @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d13*_i* @atom:*_b*_a*_d47*_i* + @dihedral:013L_013L_013L_013L @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* + @dihedral:X_047L_047L_X @atom:* @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d047L_i* @atom:* + @dihedral:047L_047L_013L_013L @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d047L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* + @dihedral:013L_013L_013L_047L @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d013L_i* @atom:*_b*_a*_d047L_i* + @dihedral:046L_013LL_005L_007L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d007L_i* + @dihedral:046L_013LL_013LL_005L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* + @dihedral:013LL_013LL_005L_007L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d007L_i* + @dihedral:013LL_013LL_013LL_005L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* + @dihedral:005L_013LL_013LL_005L @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d005L_i* + @dihedral:013LL_003L_020L_013LL @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* + @dihedral:013LL_020L_003L_004L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d004L_i* + @dihedral:046L_013LL_003L_020L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* + @dihedral:003L_020L_013LL_013LL @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* + @dihedral:046L_013LL_013LL_020L @atom:*_b*_a*_d046L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* + @dihedral:013LL_013LL_003L_020L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d020L_i* + @dihedral:013LL_013LL_003L_004L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d004L_i* + @dihedral:003L_013LL_013LL_046L @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d046L_i* + @dihedral:003L_013LL_013LL_013LL @atom:*_b*_a*_d003L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* + @dihedral:013LL_013LL_013LL_020L @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* + @dihedral:020L_013LL_013LL_020L @atom:*_b*_a*_d020L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* + @dihedral:005L_013LL_013LL_020L @atom:*_b*_a*_d005L_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d013LL_i* @atom:*_b*_a*_d020L_i* } #(end of dihedrals by type) - # New dihedrals which have been customized: - # (These will override the rules above) + # ----------- New Dihedral Interactions: ------------ + # http://lammps.sandia.gov/doc/dihedral_opls.html + # Syntax: + # dihedral_coeff DihedralTypeName parameters... - write_once("Data Dihedrals By Type") { - @dihedral:13L-13L-13L-13L @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* - @dihedral:X-47L-47L-X @atom:* @atom:*_b*_a*_d47L_i* @atom:*_b*_a*_d47L_i* @atom:* - @dihedral:47L-47L-13L-13L @atom:*_b*_a*_d47L_i* @atom:*_b*_a*_d47L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* - @dihedral:13L-13L-13L-47L @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d13L_i* @atom:*_b*_a*_d47L_i* - } #(end of dihedrals by type) -} # end of additional parameters appended to the "OPLSAA" object +} # OPLSAA + diff --git a/tools/moltemplate/moltemplate/force_fields/martini.lt b/tools/moltemplate/moltemplate/force_fields/martini.lt index 3279e55dbc..9304de004a 100644 --- a/tools/moltemplate/moltemplate/force_fields/martini.lt +++ b/tools/moltemplate/moltemplate/force_fields/martini.lt @@ -1,13 +1,25 @@ # Autogenerated by EMC 2 LT tool v0.1 on 2017-06-28 # # cd martini/ -# ./emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini +# emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini # mv -f martini.lt ../ # +# For details see the "README.txt" file (located in "force_fields/martini/") +# +# (Note: The rigid bond constraints used original MARTINI model for +# cholesterol have been replaced by stiff but flexible bonds. +# There is a trade-off between increasing the stiffness of the bonds, and +# using larger time steps. To alter the stiffness of the bonds, and edit +# the "ITEM BOND" section of the "cholesterol.prm", edit the "k" parameters +# (3rd column, for the "S..." entries), and run "emcprm2lt.py" again.) +# # Adapted from EMC by Pieter J. in 't Veld # Originally written as, FFNAME:MARTINI STYLE:COARSE VERSION:V2.0 on Feb 2014 +# "emcprm2lt.py" was written by David Stelter. + MARTINI { + write_once("Data Masses") { @atom:BP4 72.000000 # BP4 @atom:C1 72.000000 # C1 @@ -2210,4 +2222,6 @@ MARTINI { pair_style hybrid lj/gromacs/coul/gromacs 9.000000 12.000000 special_bonds lj/coul 0.0 0.0 0.0 } # end init + } # MARTINI + diff --git a/tools/moltemplate/moltemplate/force_fields/martini/emcprm2lt.py b/tools/moltemplate/moltemplate/force_fields/martini/emcprm2lt.py deleted file mode 100755 index 81ed2358aa..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/martini/emcprm2lt.py +++ /dev/null @@ -1,580 +0,0 @@ -#!/usr/bin/python - -import os, sys, getopt -import datetime - -__version__ = 0.1 - -#################### UNITS #################### -# Only used with --units flag -econv = 1.0 # Additional Factor for unit conversion if needed (energies) -lconv = 1.0 # Additional Factor for unit conversion if neededa (lengths) -dconv = 1.0 # Additional Factor for unit conversion if neededa (densities) -############################################### - -print('\nEMC 2 LT conversion tool: v%s\n' % __version__) - -def helpme(): - print 'Help for the EMC 2 LT conversion tool\n' - print 'Input takes a list of files in EMC .prm format to be read.' - print 'Additional styles (bond, angle, etc) can be modified via the',\ - 'command line. Any valid LAMMPS style can be used.\n' - print 'Styles include:' - print '--pair-style=' - print '--bond-style=' - print '--angle-style=' - print '--dihedral-style=' - print '--improper-style=\n' - print 'Default styles are lj/cut/coul/long, harmonic, harmonic, harmonic,',\ - 'harmonic \n' - print 'Other commands:' - print '--name= provides basename for output file if desired\n' - print '--units flag for manual units (no parameter needed)\n' - print 'Usage example:' - print 'emcprm2lt.py file1 file2 --bond-style=harmonic --angle-style=harmonic' - print '' - -def Abort(): - print 'Aborting...' - sys.exit() - -def WriteInit(): -# Write generic LAMMPS settings, likely need additional on a per-ff basis - foutput.write(' write_once("In Init") {\n') - foutput.write(' # Warning: This is a very generic "In Init" section, further\n') - foutput.write(' # modification prior to any simulation is extremely likely\n') - foutput.write(' units real\n') - foutput.write(' atom_style full\n') - foutput.write(' bond_style hybrid %s\n' % bstyle) - if angle_flag: - foutput.write(' angle_style hybrid %s\n' % astyle) - if torsion_flag: - foutput.write(' dihedral_style hybrid %s\n' % dstyle) - if improp_flag: - foutput.write(' improper_style hybrid %s\n' % istyle) - foutput.write(' pair_style hybrid %s %f %f\n' % (pstyle, - float(inner[0])*lconv, float(cutoff[0])*lconv)) - if pair14[0] == 'OFF': - foutput.write(' special_bonds lj/coul 0.0 0.0 0.0\n') - else: - print 'Warning: special_bonds needed, add to "In Init" section\n' - foutput.write(' } # end init\n') - -def Units(length_flag, energy_flag, density_flag): -# Check flags for all units, determine what conversions are needed, hard-coded for LAMMPS 'real' - print 'Attempting to auto-convert units... This should always be double-checked',\ - ' especially for unique potential styles' - global lconv; global econv; global dconv - if length_flag: - print 'Warning: length scale does not match LAMMPS real units, attempting conversion to angstroms' - if length[0] == 'NANOMETER': - lconv = 10.0 - print ' nanometer -> angstrom' - elif length[0] == 'MICROMETER': - lconv = 10000.0 - print ' micrometer -> angstrom' - elif length[0] == 'METER': - lconv = 10000000000.0 - print ' meter -> angstrom' - else: - print 'Length units NOT converted' - if energy_flag: - print 'Warning: energy units do not match LAMMPS real units, attempting conversion to kcal/mol' - if energy[0] == 'KJ/MOL': - econv = 0.239006 - print ' kj/mol -> kcal/mol' - elif energy[0] == 'J/MOL': - econv = 0.000239006 - print ' j/mol -> kcal/mol' - elif energy[0] == 'CAL/MOL': - econv = 0.001 - print ' cal/mol -> kcal/mol' - else: - print 'Energy units NOT converted' - if density_flag: - print 'Warning: density units do not match LAMMPS real units, attempting conversion to gram/cm^3' - if density[0] == 'KG/M^3': - dconv = 0.001 - print ' kg/m^3 -> g/cm^3' - else: - print 'Density units NOT converted' - return lconv, econv, dconv - -def ChkPotential(manual_flag, angle_flag, torsion_flag, improp_flag): -# Check type of potential, determine type of unit conversion is necessary - global beconv - if angle_flag: - global aeconv - if torsion_flag: - global deconv - if improp_flag: - global ieconv - if manual_flag == False: - # Chk bond potential - if bstyle == '' or bstyle == 'harmonic': - beconv = econv / (2*pow(lconv,2)) - else: - print 'Cannot find bond potential type, use manual units' - Abort() - if angle_flag: - if astyle == '' or astyle == 'harmonic': - aeconv = econv - elif astyle == 'cosine/squared': - aeconv = econv / 2 - else: - print 'Cannot find angle potential type, use manual units' - Abort() - # torsion and improper not implemented fully - elif torsion_flag: - if dstyle == '' or dstyle == 'harmonic': - deconv = econv - else: - print 'Cannot find torsion potential type, use manual units' - Abort() - elif improp_flag: - if istyle == '' or istyle == 'harmonic': - ieconv = econv - else: - print 'Cannot find improper potential type, use manual units' - Abort() - else: - # Modify as needed - print 'Warning: Manual units used, set potential conversion units in script' - beconv = 1 - if angle_flag: - aeconv = 1 - if torsion_flag: - deconv = 1 - if improp_flag: - ieconv = 1 - - -### Parse input ### -if len(sys.argv) == 1: - helpme() - sys.exit() -manual_units = False # Turned on via command line -args = list(sys.argv[1:]) -myopts, args = getopt.gnu_getopt(args, 'fh', ['pair-style=', 'bond-style=', 'angle-style=', - 'dihedral-style=', 'improper-style=', 'name=', 'units']) -filenames = list(args) -pstyle = ''; bstyle = ''; astyle = ''; dstyle = ''; istyle = '' -name = '' -for opt, arg in myopts: - if opt in ('-f'): - filenames = arg - elif opt in ('--pair-style'): - pstyle = arg - elif opt in ('--bond-style'): - bstyle = arg - elif opt in ('--angle-style'): - astyle = arg - elif opt in ('--dihedral-style'): - dstyle = arg - elif opt in ('--improper-style'): - istyle = arg - elif opt in ('--name'): - name = arg - elif opt in ('--units'): - manual_units = True - print 'Manual units enabled, modify python script accordingly' - elif opt in ('-h', '--help'): - helpme() - sys.exit() - -### Check input filenames, make sure they exist ### -print 'Converting: ' -for i in range(len(filenames)): - if os.path.isfile(filenames[i]): - print '', filenames[i] - else: - print 'invalid filename:', filenames[i] - Abort() -print 'from EMC .prm to moltemplate .lt format\n' - -### Open all files ### -f = [open(fname, 'r') for fname in filenames] - -### All these settings from DEFINE should be list of fixed size ### -ffname = [[] for i in range(len(f))] -fftype = [[] for i in range(len(f))] -version = [[] for i in range(len(f))] -created1 = [[] for i in range(len(f))] -created2 = [[] for i in range(len(f))] -length = [[] for i in range(len(f))] -energy = [[] for i in range(len(f))] -density = [[] for i in range(len(f))] -mix = [[] for i in range(len(f))] -nbonded = [[] for i in range(len(f))] -inner = [[] for i in range(len(f))] -cutoff = [[] for i in range(len(f))] -pair14 = [[] for i in range(len(f))] -angle_def = [[] for i in range(len(f))] -torsion_def = [[] for i in range(len(f))] -improp_def = [[] for i in range(len(f))] # not all prm have this - -### Parse DEFINE section, save info for each file ### -for i in range(len(f)): - grab = False - for line in f[i]: - if line.strip() == 'ITEM DEFINE': - grab = True - elif line.strip() == 'ITEM END': - grab = False - elif grab: - if line.startswith('FFNAME'): - ffname[i] = line.split()[1].strip() - if line.startswith('FFTYPE'): - fftype[i] = line.split()[1].strip() - if line.startswith('VERSION'): - version[i] = line.split()[1].strip() - if line.startswith('CREATED'): - created1[i] = line.split()[1].strip() - created2[i] = line.split()[2].strip() - if line.startswith('LENGTH'): - length[i] = line.split()[1].strip() - if line.startswith('ENERGY'): - energy[i] = line.split()[1].strip() - if line.startswith('DENSITY'): - density[i] = line.split()[1].strip() - if line.startswith('MIX'): - mix[i] = line.split()[1].strip() - if line.startswith('NBONDED'): - nbonded[i] = line.split()[1].strip() - if line.startswith('INNER'): - inner[i] = line.split()[1].strip() - if line.startswith('CUTOFF'): - cutoff[i] = line.split()[1].strip() - if line.startswith('PAIR14'): - pair14[i] = line.split()[1].strip() - if line.startswith('ANGLE'): - angle_def[i] = line.split()[1].strip() - if line.startswith('TORSION'): - torsion_def[i] = line.split()[1].strip() - if line.startswith('IMPROP'): - improp_def[i] = line.split()[1].strip() - -### Sanity Checks ### -for i in range(len(f)): - for j in range(len(f)): - if ffname[j] != ffname[i]: - print 'force field files do not match' - Abort() - if length[j] != length[i]: - print 'units not identical between files' - Abort() - if energy[j] != energy[i]: - print 'units not identical between files' - Abort() - if density[j] != density[i]: - print 'units not identical between files' - Abort() - if inner[j] != inner[i]: - print 'inner cutoff not identical between files' - Abort() - if cutoff[j] != cutoff[i]: - print 'cutoff not identical between files' - Abort() - if pair14[j] != pair14[i]: - print '1-4 pair interaction not consistent between files' - Abort() - -### Check if sections exist in PRM file ### -angle_flag = False; torsion_flag = False; improp_flag = False -for i in range(len(f)): - if angle_def[i] == 'WARN': - angle_flag = True - if torsion_def[i] == 'WARN': - torsion_flag = True - if improp_def[i] == 'WARN': - improp_flag = True - -### Check which units to use, trip convert flags ### -length_flag = False; energy_flag = False; density_flag = False -if length[0] != 'ANGSTROM': - length_flag = True -if energy[0] != 'KCAL/MOL': - energy_flag = True -if density[0] != 'G/CC': - density_flag = True -if manual_units == True: - length_flag = False - energy_flag = False - density_flag = False -Units(length_flag, energy_flag, density_flag) - -### Read Whole File, save to lists ### -# Non-crucial sections include -# BONDS, ANGLE, TORSION, IMPROP, NONBOND -# Read all sections every time, only output sections when flags tripped -f = [open(fname, 'r') for fname in filenames] -masses = []; nonbond = []; bond = []; angle = []; torsion = []; improp = [] -equiv = [] -for i in range(len(f)): - MASS = False - NONBOND = False - BOND = False - ANGLE = False - TORSION = False - IMPROP = False - EQUIV = False - for line in f[i]: - if line.strip() == 'ITEM MASS': - MASS = True - elif line.strip() == 'ITEM END': - MASS = False - elif MASS: - if not line.startswith('#'): - if not line.startswith('\n'): - masses.append(line.strip().split()) - if line.strip() == 'ITEM NONBOND': - NONBOND = True - elif line.strip() == 'ITEM END': - NONBOND = False - elif NONBOND: - if not line.startswith('#'): - if not line.startswith('\n'): - nonbond.append(line.strip().split()) - if line.strip() == 'ITEM BOND': - BOND = True - elif line.strip() == 'ITEM END': - BOND = False - elif BOND: - if not line.startswith('#'): - if not line.startswith('\n'): - bond.append(line.strip().split()) - if line.strip() == 'ITEM ANGLE': - ANGLE = True - elif line.strip() == 'ITEM END': - ANGLE = False - elif ANGLE: - if not line.startswith('#'): - if not line.startswith('\n'): - angle.append(line.strip().split()) - if line.strip() == 'ITEM TORSION': - TORSION = True - elif line.strip() == 'ITEM END': - TORSION = False - elif TORSION: - if not line.startswith('#'): - if not line.startswith('\n'): - torsion.append(line.strip().split()) - if line.strip() == 'ITEM IMPROP': - IMPROP = True - elif line.strip() == 'ITEM END': - IMPROP = False - elif IMPROP: - if not line.startswith('#'): - if not line.startswith('\n'): - improp.append(line.strip().split()) - if line.strip() == 'ITEM EQUIVALENCE': - EQUIV = True - elif line.strip() == 'ITEM END': - EQUIV = False - elif EQUIV: - if not line.startswith('#'): - if not line.startswith('\n'): - equiv.append(line.strip().split()) -### Close prm files ### -for fname in f: - fname.close() - -### Sanity checks before writing LT files ### -# Check Equiv -for i in range(len(equiv)): - for j in range(len(equiv)): - if (equiv[i][0] == equiv[j][0]) and (equiv[i] != equiv[j]): - print 'Error: Identical atom types with different equivalences' - Abort() -# Check Masses -for i in range(len(masses)): - for j in range(len(masses)): - if (masses[i][0] == masses[j][0]) and (masses[i][1] != masses[j][1]): - print 'Error: Identical types with different mass' - Abort() -# Check Nonbond -for i in range(len(nonbond)): - for j in range(len(nonbond)): - if (nonbond[i][0] == nonbond[j][0]) and (nonbond[i][1] == nonbond[j][1]) and ((nonbond[i][2] != nonbond[j][2]) or (nonbond[i][3] != nonbond[j][3])): - print 'Error: Identical types with different pair-interactions' - Abort() - -### Remove double equivalences ### -for i in range(len(equiv)): - once = True - for j in range(len(equiv)): - if (equiv[i][0] == equiv[j][0]) and once: - once = False - elif (equiv[i][0] == equiv[j][0]): - equiv[j][1] = None - equiv[j][2] = 'duplicate' - if len(equiv[i]) != 6: - print 'Warning: Incorrect equivalence formatting for type %s' % equiv[i][0],\ - 'skipping type, topology may not be complete' - equiv[i][1] = None - equiv[i][2] = 'invalid_format' - -### Check Potential Styles and Set Units ### -ChkPotential(manual_units, angle_flag, torsion_flag, improp_flag) - -### Set output LT file ### -fname = 'ff_output.lt' -if name == '': - fname = ffname[0] + '.lt' -else: - fname = name + '.lt' -foutput = open(fname, 'w') - -### Output to LT format ### -foutput.write('# Autogenerated by EMC 2 LT tool v%s on %s\n' % (__version__, str(datetime.date.today()))) -foutput.write('#\n# ') -for i in range(len(sys.argv)): - foutput.write('%s ' % sys.argv[i]) -foutput.write('\n') -foutput.write('#\n') -foutput.write('# Adapted from EMC by Pieter J. in \'t Veld\n') -foutput.write('# Originally written as, FFNAME:%s STYLE:%s VERSION:%s on %s %s\n' % - (ffname[0], fftype[0], version[0], created1[0], created2[0])) -foutput.write('\n') -foutput.write('%s {\n' % ffname[0]) - -# Charges not necessary? emc file assign charges in smiles, which would -# be in the per-molecule files created by moltemplate user... not here - -### Mass Info ### -foutput.write(' write_once("Data Masses") {\n') -for i in range(len(masses)): - if equiv[i][1] != None: - foutput.write(' @atom:%s %f # %s\n' % - (masses[i][0], float(masses[i][1]), masses[i][0])) -foutput.write(' } # end of atom masses\n\n') - -### Equiv Info ### -# Write Equivalence -foutput.write(' # ----- EQUIVALENCE CATEGORIES for bonded interaction lookup -----\n') -for i in range(len(equiv)): - if equiv[i][1] != None: - foutput.write(' replace{ @atom:%s @atom:%s_b%s_a%s_d%s_i%s}\n' % - (equiv[i][0], equiv[i][0], equiv[i][2], equiv[i][3], equiv[i][4], equiv[i][5])) -foutput.write(' # END EQUIVALENCE\n\n') - -### Nonbonded Info ### -if pstyle == '': - print 'Warning: no non-bonded potential provided, assuming lj/cut/coul/long' - pstyle = 'lj/cut/coul/long' -foutput.write(' write_once("In Settings") {\n') -foutput.write(' # ----- Non-Bonded interactions -----\n') -# Add new types from equivalence -for i in range(len(equiv)): - once = True - for j in range(len(nonbond)): - # Get terms for new types - if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][0]): - if not equiv[i][1] == nonbond[j][1]: - line = '%s %s %s %s' % (equiv[i][0], nonbond[j][1], nonbond[j][2], nonbond[j][3]) - nonbond.append(line.split()) - if once: - once = False - line = '%s %s %s %s' % (equiv[i][0], equiv[i][0], nonbond[j][2], nonbond[j][3]) - nonbond.append(line.split()) - if (equiv[i][0] != equiv[i][1]) and (equiv[i][1] == nonbond[j][1]): - line = '%s %s %s %s' % (equiv[i][0], nonbond[j][0], nonbond[j][2], nonbond[j][3]) - if line.split() != nonbond[-1]: - nonbond.append(line.split()) -for i in range(len(nonbond)): - atom1name = None - atom2name = None - # Cross Terms + Diagonal, normal - for j in range(len(equiv)): - if nonbond[i][0] == equiv[j][0]: - atom1name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][0], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) - if nonbond[i][1] == equiv[j][0]: - atom2name = '%s_b%s_a%s_d%s_i%s' % (nonbond[i][1], equiv[j][2], equiv[j][3], equiv[j][4], equiv[j][5]) - #foutput.write(' pair_coeff @atom:%s @atom:%s %s %f %f' % - # (nonbond[i][0], nonbond[i][1], pstyle, float(nonbond[i][2])*econv, float(nonbond[i][2])*lconv)) - foutput.write(' pair_coeff @atom:%s @atom:%s %s %f %f' % - (atom1name, atom2name, pstyle, float(nonbond[i][3])*econv, float(nonbond[i][2])*lconv)) - foutput.write(' # %s-%s\n' % (nonbond[i][0], nonbond[i][1])) -foutput.write(' } # end of nonbonded parameters\n\n') - -### Bond Info ### -if bstyle == '': - print 'Warning: no bond potential provided, assuming harmonic' - bstyle == 'harmonic' -foutput.write(' write_once("In Settings") {\n') -foutput.write(' # ----- Bonds -----\n') -for i in range(len(bond)): - foutput.write(' bond_coeff @bond:%s-%s %s %f %f' % - (bond[i][0], bond[i][1], bstyle, float(bond[i][2])*beconv, float(bond[i][3])*lconv)) - foutput.write(' # %s-%s\n' % (bond[i][0], bond[i][1])) -foutput.write(' }\n\n') -foutput.write(' write_once("Data Bonds By Type") {\n') -for i in range(len(bond)): - foutput.write(' @bond:%s-%s @atom:*_b%s_a*_d*_i* @atom:*_b%s_a*_d*_i*\n' % - (bond[i][0], bond[i][1], bond[i][0], bond[i][1])) -foutput.write(' } # end of bonds\n\n') - -### Angle Info ### -if angle_flag: - if astyle == '': - print 'Warning: no angle potential provided, assuming harmonic' - astyle == 'harmonic' - foutput.write(' write_once("In Settings") {\n') - foutput.write(' # ----- Angles -----\n') - for i in range(len(angle)): - foutput.write(' angle_coeff @angle:%s-%s-%s %s %f %f' % - (angle[i][0], angle[i][1], angle[i][2], astyle, float(angle[i][3])*aeconv, float(angle[i][4]))) - foutput.write(' # %s-%s-%s\n' % (angle[i][0], angle[i][1], angle[i][2])) - foutput.write(' }\n\n') - foutput.write(' write_once("Data Angles By Type") {\n') - for i in range(len(angle)): - foutput.write(' @angle:%s-%s-%s @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i* @atom:*_b*_a%s_d*_i*\n' % - (angle[i][0], angle[i][1], angle[i][2], angle[i][0], angle[i][1], angle[i][2])) - foutput.write(' } # end of angles\n\n') - -### Torsion/Dihedral Info ###a -# Incomplete -if torsion_flag: - if dstyle == '': - print 'Warning: no dihedral/torsion potential provided, assuming harmonic' - dstyle == 'harmonic' - foutput.write(' write_once("In Settings") {\n') - foutput.write(' # ----- Dihedrals -----\n') - for i in range(len(torsion)): - foutput.write(' dihedral_coeff @dihedral:%s-%s-%s-%s %s %f %f %f %f\n' % - (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], dstyle, float(torsion[i][4])*deconv, float(torsion[i][5]), float(torsion[i][6]))) - foutput.write(' }\n\n') - foutput.write(' write_once("Data Dihedrals By Type") {\n') - for i in range(len(torsion)): - foutput.write(' @dihedral:%s-%s-%s-%s @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i* @atom:*_b*_a*_d%s_i*' % - (torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3], torsion[i][0], torsion[i][1], torsion[i][2], torsion[i][3])) - foutput.write(' } # end of dihedrals\n\n') - -### Improper Info ### -# Incomplete -ieconv = econv # improper coeff conversion -if improp_flag: - if istyle == '': - print 'Warning: no improper potential provided, assuming harmonic' - istyle == 'harmonic' - foutput.write(' write_once("In Settings") {\n') - foutput.write(' # ----- Impropers -----\n') - # As discussed, a check for convention of impropers is probably needed here - for i in range(len(improp)): - foutput.write(' improper_coeff @improper:%s-%s-%s-%s %s %f %f\n' % - (improp[i][0], improp[i][1], improp[i][2], improp[i][3], istyle, - float(improp[i][4]), float(improp[i][5]))) - foutput.write(' }\n\n') - foutput.write(' write_once("Data Impropers By Type") {\n') - for i in range(len(improp)): - foutput.write(' @improper:%s-%s-%s-%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s @atom:*_b*_a*_d*_i%s' % - (improp[i][0], improp[i][1], improp[i][2], improp[i][3], improp[i][0], improp[i][1], improp[i][2], improp[i][3])) - foutput.write(' } # end of impropers\n\n') - -### Initialization Info ### -print 'Warning: Attempting to write generic "In Init" section,',\ - 'further modification after this script is extremely likely' -WriteInit() - -foutput.write('} # %s\n' % ffname[0]) -sys.exit() diff --git a/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt new file mode 100644 index 0000000000..2e20697a43 --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/martini_original_format/README.txt @@ -0,0 +1,42 @@ +The files in this directory are used to create the "martini.lt" file +(containing MARTINI force field parameters for moltemplate). +These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld. +The original MARTINI files are distributed at http://cgmartini.nl + +Conversion from EMC (.PRM) format to moltemplate (.LT) format was +done using the "emcprm2lt.py" script written by David Stelter. +Here is an example how to use the emcprm2lt.py script: + +emcprm2lt.py martini.prm lipids.prm cholesterol.prm --bond-style=harmonic --angle-style=cosine/squared --pair-style=lj/gromacs/coul/gromacs --name=martini + +This will generate a file named "martini.lt" which (in this example) +only includes the force field parameters for lipids and cholestrol. +Later you can define new molecules in moltemplate using: + +import "martini.lt" +NewMolecule inherits MARTINI { + write("Data Atoms") {...atom coordinates and types go here...} + write("Data Bond List") {...list of bonds goes here...} +} + +See "DOPC.lt" in /examples/coarse_grained/MARTINI_examples/ for more details. + +(Note: The rigid bond constraints used for cholesterol in the original MARTINI + model for cholesterol have been replaced by stiff but flexible bonds. + There is a trade-off between increasing the stiffness of the bonds + and using larger time steps. To alter the stiffness of the bonds + edit the "ITEM BOND" section of the "cholesterol.prm", edit the "k" + parameters (3rd column, for the "S..." entries, and run "emcprm2lt.py" again.) + +---- Credits: ---- +emcprm2lt.py was written by David Stelter +EMC was written by Pieter J. in 't Veld +MARTINI was created by S.J. Marrink and coworkers (http://cgmartini.nl) + +---- additional citation request ---- + +Since we borrowed force field parameters from files distributed with EMC, +if you use files generated by "emcprm2lt.py", please also cite the EMC paper: +P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 + + diff --git a/tools/moltemplate/moltemplate/force_fields/martini/aminoacids.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/martini/aminoacids.prm rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/aminoacids.prm diff --git a/tools/moltemplate/moltemplate/force_fields/martini/cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm similarity index 98% rename from tools/moltemplate/moltemplate/force_fields/martini/cholesterol.prm rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm index 7d78eed759..f9b4f7b8d0 100644 --- a/tools/moltemplate/moltemplate/force_fields/martini/cholesterol.prm +++ b/tools/moltemplate/moltemplate/force_fields/martini_original_format/cholesterol.prm @@ -78,6 +78,7 @@ SP12 SP1 SP12 SP12 SP12 SP12 ITEM END # Bond parameters +# To change the bond stiffness, edit the "k" parameter ITEM BOND diff --git a/tools/moltemplate/moltemplate/force_fields/martini/lipids.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/martini/lipids.prm rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/lipids.prm diff --git a/tools/moltemplate/moltemplate/force_fields/martini/martini.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/martini/martini.prm rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/martini.prm diff --git a/tools/moltemplate/moltemplate/force_fields/martini/polymers.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/martini/polymers.prm rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/polymers.prm diff --git a/tools/moltemplate/moltemplate/force_fields/martini/sugars.prm b/tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/martini/sugars.prm rename to tools/moltemplate/moltemplate/force_fields/martini_original_format/sugars.prm diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt b/tools/moltemplate/moltemplate/force_fields/oplsaa.lt index 92b2628df5..7bb69a7445 100644 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa.lt +++ b/tools/moltemplate/moltemplate/force_fields/oplsaa.lt @@ -1,6 +1,18 @@ -# This file contains OPLSAA parameters and rules for creating -# angle, dihedral, and improper interactions according to OPLSAA conventions. -# These parameters are taken from those distributed with BOSS Version 4.8. +# This file contains OPLSAA parameters and rules for creating angle, dihedral, +# and improper interactions according to OPLSAA conventions, taken from +# "OPLS All-Atom Parameters for Organic Molecules, Ions, +# Peptides & Nucleic Acids, July 2008" and distributed with BOSS Version 4.8. +# This file was generated automatically using this script: +# +# tinkerparm2lt.py -name OPLSAA -file oplsaa.prm -dihedral-style opls -zeropad 3 +# +# The "oplsaa.prm" file was downloaded on 2018-6-15 from the TINKER website +# https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm +# (Corrections to imrpopers were added by David Huang (adelaide.edu.au)) +# (Additional conversion details are explained at the end of this file.) +# Urey-Bradley parameters are not included, and a quadratic energy function +# is used (rather than a cosine) for the improper interactions (in order +# to take advantage of available GPU acceleration in LAMMPS at this time). # # USAGE: You can create molecules using this force-field this way: # @@ -13,6 +25,8 @@ # } # } # +# You can omit the atom charge in your molecule definition. +# (Partial charges will be assigned later according to the force field rules.) # Responsibility for choosing the atom types (eg "@atom:88", "@atom:89") falls # on the user. You must select the type of each atom in the molecule carefully # by looking at the description in the "In Charges" section of this file @@ -23,7 +37,6 @@ - OPLSAA { # Below we will use lammps "set" command to assign atom charges @@ -1860,912 +1873,912 @@ OPLSAA { # @atom names we have been using abovee are equivalent to the complete # @atom names used below: - replace{ @atom:1 @atom:1_b1_a1_d1_i1 } - replace{ @atom:2 @atom:2_b2_a2_d2_i2 } - replace{ @atom:3 @atom:3_b3_a3_d3_i3 } - replace{ @atom:4 @atom:4_b4_a4_d4_i4 } - replace{ @atom:5 @atom:5_b5_a5_d5_i5 } - replace{ @atom:6 @atom:6_b6_a6_d6_i6 } - replace{ @atom:7 @atom:7_b7_a7_d7_i7 } - replace{ @atom:8 @atom:8_b8_a8_d8_i8 } - replace{ @atom:9 @atom:9_b6_a6_d6_i6 } - replace{ @atom:10 @atom:10_b6_a6_d6_i6 } - replace{ @atom:11 @atom:11_b6_a6_d6_i6 } - replace{ @atom:12 @atom:12_b6_a6_d6_i6 } - replace{ @atom:13 @atom:13_b2_a2_d2_i2 } - replace{ @atom:14 @atom:14_b9_a9_d9_i9 } - replace{ @atom:15 @atom:15_b10_a10_d10_i10 } - replace{ @atom:16 @atom:16_b11_a11_d11_i11 } - replace{ @atom:17 @atom:17_b12_a12_d12_i12 } - replace{ @atom:18 @atom:18_b13_a13_d13_i13 } - replace{ @atom:19 @atom:19_b14_a14_d14_i14 } - replace{ @atom:20 @atom:20_b5_a5_d5_i5 } - replace{ @atom:21 @atom:21_b7_a7_d7_i7 } - replace{ @atom:22 @atom:22_b6_a6_d6_i6 } - replace{ @atom:23 @atom:23_b2_a2_d2_i2 } - replace{ @atom:24 @atom:24_b15_a15_d15_i15 } - replace{ @atom:25 @atom:25_b15_a15_d15_i15 } - replace{ @atom:26 @atom:26_b16_a16_d16_i16 } - replace{ @atom:27 @atom:27_b16_a16_d16_i16 } - replace{ @atom:28 @atom:28_b17_a17_d17_i17 } - replace{ @atom:29 @atom:29_b17_a17_d17_i17 } - replace{ @atom:30 @atom:30_b6_a6_d6_i6 } - replace{ @atom:31 @atom:31_b2_a2_d2_i2 } - replace{ @atom:32 @atom:32_b6_a6_d6_i6 } - replace{ @atom:33 @atom:33_b2_a2_d2_i2 } - replace{ @atom:34 @atom:34_b6_a6_d6_i6 } - replace{ @atom:35 @atom:35_b2_a2_d2_i2 } - replace{ @atom:36 @atom:36_b18_a18_d18_i18 } - replace{ @atom:37 @atom:37_b19_a19_d19_i19 } - replace{ @atom:38 @atom:38_b6_a6_d6_i6 } - replace{ @atom:39 @atom:39_b10_a10_d10_i10 } - replace{ @atom:40 @atom:40_b13_a13_d13_i13 } - replace{ @atom:41 @atom:41_b20_a20_d20_i20 } - replace{ @atom:42 @atom:42_b6_a6_d6_i6 } - replace{ @atom:43 @atom:43_b2_a2_d2_i2 } - replace{ @atom:44 @atom:44_b2_a2_d2_i2 } - replace{ @atom:45 @atom:45_b21_a21_d21_i21 } - replace{ @atom:46 @atom:46_b10_a10_d10_i10 } - replace{ @atom:47 @atom:47_b21_a21_d21_i21 } - replace{ @atom:48 @atom:48_b13_a13_d13_i13 } - replace{ @atom:49 @atom:49_b21_a21_d21_i21 } - replace{ @atom:50 @atom:50_b22_a22_d22_i22 } - replace{ @atom:51 @atom:51_b23_a23_d23_i23 } - replace{ @atom:52 @atom:52_b6_a6_d6_i6 } - replace{ @atom:53 @atom:53_b4_a4_d4_i4 } - replace{ @atom:54 @atom:54_b24_a24_d24_i24 } - replace{ @atom:55 @atom:55_b3_a3_d3_i3 } - replace{ @atom:56 @atom:56_b6_a6_d6_i6 } - replace{ @atom:57 @atom:57_b25_a25_d25_i25 } - replace{ @atom:58 @atom:58_b26_a26_d26_i26 } - replace{ @atom:59 @atom:59_b27_a27_d27_i27 } - replace{ @atom:60 @atom:60_b28_a28_d28_i28 } - replace{ @atom:61 @atom:61_b29_a29_d29_i29 } - replace{ @atom:62 @atom:62_b30_a30_d30_i30 } - replace{ @atom:63 @atom:63_b31_a31_d31_i31 } - replace{ @atom:64 @atom:64_b32_a32_d32_i32 } - replace{ @atom:65 @atom:65_b31_a31_d31_i31 } - replace{ @atom:66 @atom:66_b32_a32_d32_i32 } - replace{ @atom:67 @atom:67_b33_a33_d33_i33 } - replace{ @atom:68 @atom:68_b34_a34_d34_i34 } - replace{ @atom:69 @atom:69_b35_a35_d35_i35 } - replace{ @atom:70 @atom:70_b36_a36_d36_i36 } - replace{ @atom:71 @atom:71_b37_a37_d37_i37 } - replace{ @atom:72 @atom:72_b38_a38_d38_i38 } - replace{ @atom:73 @atom:73_b39_a39_d39_i39 } - replace{ @atom:74 @atom:74_b40_a40_d40_i40 } - replace{ @atom:75 @atom:75_b41_a41_d41_i41 } - replace{ @atom:76 @atom:76_b42_a42_d42_i42 } - replace{ @atom:77 @atom:77_b43_a43_d43_i43 } - replace{ @atom:78 @atom:78_b44_a44_d44_i44 } - replace{ @atom:79 @atom:79_b45_a45_d45_i45 } - replace{ @atom:80 @atom:80_b13_a13_d13_i13 } - replace{ @atom:81 @atom:81_b13_a13_d13_i13 } - replace{ @atom:82 @atom:82_b13_a13_d13_i13 } - replace{ @atom:83 @atom:83_b13_a13_d13_i13 } - replace{ @atom:84 @atom:84_b13_a13_d13_i13 } - replace{ @atom:85 @atom:85_b46_a46_d46_i46 } - replace{ @atom:86 @atom:86_b47_a47_d47_i47 } - replace{ @atom:87 @atom:87_b47_a47_d47_i47 } - replace{ @atom:88 @atom:88_b47_a47_d47_i47 } - replace{ @atom:89 @atom:89_b46_a46_d46_i46 } - replace{ @atom:90 @atom:90_b48_a48_d48_i48 } - replace{ @atom:91 @atom:91_b49_a49_d49_i49 } - replace{ @atom:92 @atom:92_b48_a48_d48_i48 } - replace{ @atom:93 @atom:93_b13_a13_d13_i13 } - replace{ @atom:94 @atom:94_b13_a13_d13_i13 } - replace{ @atom:95 @atom:95_b50_a50_d50_i50 } - replace{ @atom:96 @atom:96_b5_a5_d5_i5 } - replace{ @atom:97 @atom:97_b7_a7_d7_i7 } - replace{ @atom:98 @atom:98_b46_a46_d46_i46 } - replace{ @atom:99 @atom:99_b13_a13_d13_i13 } - replace{ @atom:100 @atom:100_b13_a13_d13_i13 } - replace{ @atom:101 @atom:101_b13_a13_d13_i13 } - replace{ @atom:102 @atom:102_b13_a13_d13_i13 } - replace{ @atom:103 @atom:103_b13_a13_d13_i13 } - replace{ @atom:104 @atom:104_b5_a5_d5_i5 } - replace{ @atom:105 @atom:105_b7_a7_d7_i7 } - replace{ @atom:106 @atom:106_b1_a1_d1_i1 } - replace{ @atom:107 @atom:107_b46_a46_d46_i46 } - replace{ @atom:108 @atom:108_b48_a48_d48_i48 } - replace{ @atom:109 @atom:109_b5_a5_d5_i5 } - replace{ @atom:110 @atom:110_b7_a7_d7_i7 } - replace{ @atom:111 @atom:111_b5_a5_d5_i5 } - replace{ @atom:112 @atom:112_b7_a7_d7_i7 } - replace{ @atom:113 @atom:113_b5_a5_d5_i5 } - replace{ @atom:114 @atom:114_b7_a7_d7_i7 } - replace{ @atom:115 @atom:115_b13_a13_d13_i13 } - replace{ @atom:116 @atom:116_b13_a13_d13_i13 } - replace{ @atom:117 @atom:117_b13_a13_d13_i13 } - replace{ @atom:118 @atom:118_b46_a46_d46_i46 } - replace{ @atom:119 @atom:119_b20_a20_d20_i20 } - replace{ @atom:120 @atom:120_b50_a50_d50_i50 } - replace{ @atom:121 @atom:121_b20_a20_d20_i20 } - replace{ @atom:122 @atom:122_b20_a20_d20_i20 } - replace{ @atom:123 @atom:123_b13_a13_d13_i13 } - replace{ @atom:124 @atom:124_b13_a13_d13_i13 } - replace{ @atom:125 @atom:125_b13_a13_d13_i13 } - replace{ @atom:126 @atom:126_b13_a13_d13_i13 } - replace{ @atom:127 @atom:127_b46_a46_d46_i46 } - replace{ @atom:128 @atom:128_b20_a20_d20_i20 } - replace{ @atom:129 @atom:129_b5_a5_d5_i5 } - replace{ @atom:130 @atom:130_b7_a7_d7_i7 } - replace{ @atom:131 @atom:131_b51_a51_d51_i51 } - replace{ @atom:132 @atom:132_b46_a46_d46_i46 } - replace{ @atom:133 @atom:133_b51_a51_d51_i51 } - replace{ @atom:134 @atom:134_b46_a46_d46_i46 } - replace{ @atom:135 @atom:135_b51_a51_d51_i51 } - replace{ @atom:136 @atom:136_b46_a46_d46_i46 } - replace{ @atom:137 @atom:137_b51_a51_d51_i51 } - replace{ @atom:138 @atom:138_b46_a46_d46_i46 } - replace{ @atom:139 @atom:139_b51_a51_d51_i51 } - replace{ @atom:140 @atom:140_b51_a51_d51_i51 } - replace{ @atom:141 @atom:141_b48_a48_d48_i48 } - replace{ @atom:142 @atom:142_b15_a15_d15_i15 } - replace{ @atom:143 @atom:143_b15_a15_d15_i15 } - replace{ @atom:144 @atom:144_b16_a16_d16_i16 } - replace{ @atom:145 @atom:145_b16_a16_d16_i16 } - replace{ @atom:146 @atom:146_b17_a17_d17_i17 } - replace{ @atom:147 @atom:147_b17_a17_d17_i17 } - replace{ @atom:148 @atom:148_b13_a13_d13_i13 } - replace{ @atom:149 @atom:149_b13_a13_d13_i13 } - replace{ @atom:150 @atom:150_b13_a13_d13_i13 } - replace{ @atom:151 @atom:151_b13_a13_d13_i13 } - replace{ @atom:152 @atom:152_b13_a13_d13_i13 } - replace{ @atom:153 @atom:153_b13_a13_d13_i13 } - replace{ @atom:154 @atom:154_b13_a13_d13_i13 } - replace{ @atom:155 @atom:155_b13_a13_d13_i13 } - replace{ @atom:156 @atom:156_b13_a13_d13_i13 } - replace{ @atom:157 @atom:157_b13_a13_d13_i13 } - replace{ @atom:158 @atom:158_b13_a13_d13_i13 } - replace{ @atom:159 @atom:159_b13_a13_d13_i13 } - replace{ @atom:160 @atom:160_b13_a13_d13_i13 } - replace{ @atom:161 @atom:161_b13_a13_d13_i13 } - replace{ @atom:162 @atom:162_b13_a13_d13_i13 } - replace{ @atom:163 @atom:163_b48_a48_d48_i48 } - replace{ @atom:164 @atom:164_b16_a16_d16_i16 } - replace{ @atom:165 @atom:165_b13_a13_d13_i13 } - replace{ @atom:166 @atom:166_b13_a13_d13_i13 } - replace{ @atom:167 @atom:167_b13_a13_d13_i13 } - replace{ @atom:168 @atom:168_b21_a21_d21_i21 } - replace{ @atom:169 @atom:169_b47_a47_d47_i47 } - replace{ @atom:170 @atom:170_b48_a48_d48_i48 } - replace{ @atom:171 @atom:171_b13_a13_d13_i13 } - replace{ @atom:172 @atom:172_b13_a13_d13_i13 } - replace{ @atom:173 @atom:173_b3_a3_d3_i3 } - replace{ @atom:174 @atom:174_b3_a3_d3_i3 } - replace{ @atom:175 @atom:175_b3_a3_d3_i3 } - replace{ @atom:176 @atom:176_b3_a3_d3_i3 } - replace{ @atom:177 @atom:177_b3_a3_d3_i3 } - replace{ @atom:178 @atom:178_b4_a4_d4_i4 } - replace{ @atom:179 @atom:179_b24_a24_d24_i24 } - replace{ @atom:180 @atom:180_b24_a24_d24_i24 } - replace{ @atom:181 @atom:181_b24_a24_d24_i24 } - replace{ @atom:182 @atom:182_b45_a45_d45_i45 } - replace{ @atom:183 @atom:183_b45_a45_d45_i45 } - replace{ @atom:184 @atom:184_b13_a13_d13_i13 } - replace{ @atom:185 @atom:185_b13_a13_d13_i13 } - replace{ @atom:186 @atom:186_b13_a13_d13_i13 } - replace{ @atom:187 @atom:187_b13_a13_d13_i13 } - replace{ @atom:188 @atom:188_b13_a13_d13_i13 } - replace{ @atom:189 @atom:189_b3_a3_d3_i3 } - replace{ @atom:190 @atom:190_b4_a4_d4_i4 } - replace{ @atom:191 @atom:191_b24_a24_d24_i24 } - replace{ @atom:192 @atom:192_b45_a45_d45_i45 } - replace{ @atom:193 @atom:193_b24_a24_d24_i24 } - replace{ @atom:194 @atom:194_b3_a3_d3_i3 } - replace{ @atom:195 @atom:195_b4_a4_d4_i4 } - replace{ @atom:196 @atom:196_b45_a45_d45_i45 } - replace{ @atom:197 @atom:197_b46_a46_d46_i46 } - replace{ @atom:198 @atom:198_b13_a13_d13_i13 } - replace{ @atom:199 @atom:199_b13_a13_d13_i13 } - replace{ @atom:200 @atom:200_b13_a13_d13_i13 } - replace{ @atom:201 @atom:201_b13_a13_d13_i13 } - replace{ @atom:202 @atom:202_b48_a48_d48_i48 } - replace{ @atom:203 @atom:203_b19_a19_d19_i19 } - replace{ @atom:204 @atom:204_b18_a18_d18_i18 } - replace{ @atom:205 @atom:205_b48_a48_d48_i48 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@atom:308_b60_a60_d60_i60 } - replace{ @atom:309 @atom:309_b3_a3_d3_i3 } - replace{ @atom:310 @atom:310_b45_a45_d45_i45 } - replace{ @atom:311 @atom:311_b55_a55_d55_i55 } - replace{ @atom:312 @atom:312_b45_a45_d45_i45 } - replace{ @atom:313 @atom:313_b4_a4_d4_i4 } - replace{ @atom:314 @atom:314_b13_a13_d13_i13 } - replace{ @atom:315 @atom:315_b46_a46_d46_i46 } - replace{ @atom:316 @atom:316_b13_a13_d13_i13 } - replace{ @atom:317 @atom:317_b46_a46_d46_i46 } - replace{ @atom:318 @atom:318_b13_a13_d13_i13 } - replace{ @atom:319 @atom:319_b46_a46_d46_i46 } - replace{ @atom:320 @atom:320_b57_a57_d57_i57 } - replace{ @atom:321 @atom:321_b3_a3_d3_i3 } - replace{ @atom:322 @atom:322_b57_a57_d57_i57 } - replace{ @atom:323 @atom:323_b48_a48_d48_i48 } - replace{ @atom:324 @atom:324_b47_a47_d47_i47 } - replace{ @atom:325 @atom:325_b47_a47_d47_i47 } - replace{ @atom:326 @atom:326_b45_a45_d45_i45 } - replace{ @atom:327 @atom:327_b4_a4_d4_i4 } - replace{ @atom:328 @atom:328_b45_a45_d45_i45 } - 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@atom:471_b56_a56_d56_i56 } - replace{ @atom:472 @atom:472_b59_a59_d59_i59 } - replace{ @atom:473 @atom:473_b48_a48_d48_i48 } - replace{ @atom:474 @atom:474_b48_a48_d48_i48 } - replace{ @atom:475 @atom:475_b49_a49_d49_i49 } - replace{ @atom:476 @atom:476_b49_a49_d49_i49 } - replace{ @atom:477 @atom:477_b49_a49_d49_i49 } - replace{ @atom:478 @atom:478_b56_a56_d56_i56 } - replace{ @atom:479 @atom:479_b48_a48_d48_i48 } - replace{ @atom:480 @atom:480_b48_a48_d48_i48 } - replace{ @atom:481 @atom:481_b49_a49_d49_i49 } - replace{ @atom:482 @atom:482_b49_a49_d49_i49 } - replace{ @atom:483 @atom:483_b57_a57_d57_i57 } - replace{ @atom:484 @atom:484_b84_a84_d84_i84 } - replace{ @atom:485 @atom:485_b87_a87_d87_i87 } - replace{ @atom:486 @atom:486_b45_a45_d45_i45 } - replace{ @atom:487 @atom:487_b49_a49_d49_i49 } - replace{ @atom:488 @atom:488_b49_a49_d49_i49 } - replace{ @atom:489 @atom:489_b57_a57_d57_i57 } - replace{ @atom:490 @atom:490_b61_a61_d61_i61 } - replace{ @atom:491 @atom:491_b88_a88_d88_i88 } - replace{ @atom:492 @atom:492_b87_a87_d87_i87 } - replace{ @atom:493 @atom:493_b84_a84_d84_i84 } - replace{ @atom:494 @atom:494_b45_a45_d45_i45 } - replace{ @atom:495 @atom:495_b49_a49_d49_i49 } - replace{ @atom:496 @atom:496_b49_a49_d49_i49 } - replace{ @atom:497 @atom:497_b49_a49_d49_i49 } - replace{ @atom:498 @atom:498_b57_a57_d57_i57 } - replace{ @atom:499 @atom:499_b82_a82_d82_i82 } - replace{ @atom:500 @atom:500_b61_a61_d61_i61 } - replace{ @atom:501 @atom:501_b83_a83_d83_i83 } - replace{ @atom:502 @atom:502_b84_a84_d84_i84 } - replace{ @atom:503 @atom:503_b45_a45_d45_i45 } - replace{ @atom:504 @atom:504_b49_a49_d49_i49 } - replace{ @atom:505 @atom:505_b49_a49_d49_i49 } - replace{ @atom:506 @atom:506_b49_a49_d49_i49 } - replace{ @atom:507 @atom:507_b20_a20_d20_i20 } - replace{ @atom:508 @atom:508_b84_a84_d84_i84 } - replace{ @atom:509 @atom:509_b87_a87_d87_i87 } - replace{ @atom:510 @atom:510_b49_a49_d49_i49 } - replace{ @atom:511 @atom:511_b49_a49_d49_i49 } - replace{ @atom:512 @atom:512_b20_a20_d20_i20 } - replace{ @atom:513 @atom:513_b82_a82_d82_i82 } - replace{ @atom:514 @atom:514_b61_a61_d61_i61 } - replace{ @atom:515 @atom:515_b83_a83_d83_i83 } - replace{ @atom:516 @atom:516_b84_a84_d84_i84 } - replace{ @atom:517 @atom:517_b49_a49_d49_i49 } - replace{ @atom:518 @atom:518_b49_a49_d49_i49 } - replace{ @atom:519 @atom:519_b49_a49_d49_i49 } - replace{ @atom:520 @atom:520_b20_a20_d20_i20 } - replace{ @atom:521 @atom:521_b61_a61_d61_i61 } - replace{ @atom:522 @atom:522_b88_a88_d88_i88 } - replace{ @atom:523 @atom:523_b87_a87_d87_i87 } - replace{ @atom:524 @atom:524_b84_a84_d84_i84 } - replace{ @atom:525 @atom:525_b49_a49_d49_i49 } - replace{ @atom:526 @atom:526_b49_a49_d49_i49 } - replace{ @atom:527 @atom:527_b49_a49_d49_i49 } - replace{ @atom:528 @atom:528_b57_a57_d57_i57 } - replace{ @atom:529 @atom:529_b84_a84_d84_i84 } - replace{ @atom:530 @atom:530_b87_a87_d87_i87 } - replace{ @atom:531 @atom:531_b48_a48_d48_i48 } - replace{ @atom:532 @atom:532_b48_a48_d48_i48 } - replace{ @atom:533 @atom:533_b48_a48_d48_i48 } - replace{ @atom:534 @atom:534_b48_a48_d48_i48 } - replace{ @atom:535 @atom:535_b81_a81_d81_i81 } - replace{ @atom:536 @atom:536_b60_a60_d60_i60 } - replace{ @atom:537 @atom:537_b45_a45_d45_i45 } - replace{ @atom:538 @atom:538_b49_a49_d49_i49 } - replace{ @atom:539 @atom:539_b49_a49_d49_i49 } - replace{ @atom:540 @atom:540_b49_a49_d49_i49 } - replace{ @atom:541 @atom:541_b49_a49_d49_i49 } - replace{ @atom:542 @atom:542_b49_a49_d49_i49 } - replace{ @atom:543 @atom:543_b49_a49_d49_i49 } - replace{ @atom:544 @atom:544_b56_a56_d56_i56 } - replace{ @atom:545 @atom:545_b48_a48_d48_i48 } - replace{ @atom:546 @atom:546_b48_a48_d48_i48 } - replace{ @atom:547 @atom:547_b48_a48_d48_i48 } - replace{ @atom:548 @atom:548_b48_a48_d48_i48 } - replace{ @atom:549 @atom:549_b48_a48_d48_i48 } - replace{ @atom:550 @atom:550_b48_a48_d48_i48 } - replace{ @atom:551 @atom:551_b48_a48_d48_i48 } - replace{ @atom:552 @atom:552_b48_a48_d48_i48 } - replace{ @atom:553 @atom:553_b48_a48_d48_i48 } - replace{ @atom:554 @atom:554_b49_a49_d49_i49 } - replace{ @atom:555 @atom:555_b49_a49_d49_i49 } - replace{ @atom:556 @atom:556_b49_a49_d49_i49 } - replace{ @atom:557 @atom:557_b49_a49_d49_i49 } - replace{ @atom:558 @atom:558_b49_a49_d49_i49 } - replace{ @atom:559 @atom:559_b49_a49_d49_i49 } - replace{ @atom:560 @atom:560_b49_a49_d49_i49 } - replace{ @atom:561 @atom:561_b56_a56_d56_i56 } - replace{ @atom:562 @atom:562_b59_a59_d59_i59 } - replace{ @atom:563 @atom:563_b56_a56_d56_i56 } - replace{ @atom:564 @atom:564_b60_a60_d60_i60 } - replace{ @atom:565 @atom:565_b60_a60_d60_i60 } - replace{ @atom:566 @atom:566_b48_a48_d48_i48 } - replace{ @atom:567 @atom:567_b61_a61_d61_i61 } - replace{ @atom:568 @atom:568_b62_a62_d62_i62 } - replace{ @atom:569 @atom:569_b57_a57_d57_i57 } - replace{ @atom:570 @atom:570_b49_a49_d49_i49 } - replace{ @atom:571 @atom:571_b49_a49_d49_i49 } - replace{ @atom:572 @atom:572_b49_a49_d49_i49 } - replace{ @atom:573 @atom:573_b45_a45_d45_i45 } - replace{ @atom:574 @atom:574_b16_a16_d16_i16 } - replace{ @atom:575 @atom:575_b82_a82_d82_i82 } - replace{ @atom:576 @atom:576_b61_a61_d61_i61 } - replace{ @atom:577 @atom:577_b83_a83_d83_i83 } - replace{ @atom:578 @atom:578_b84_a84_d84_i84 } - replace{ @atom:579 @atom:579_b49_a49_d49_i49 } - replace{ @atom:580 @atom:580_b49_a49_d49_i49 } - replace{ @atom:581 @atom:581_b49_a49_d49_i49 } - replace{ @atom:582 @atom:582_b56_a56_d56_i56 } - replace{ @atom:583 @atom:583_b59_a59_d59_i59 } - replace{ @atom:584 @atom:584_b49_a49_d49_i49 } - replace{ @atom:585 @atom:585_b48_a48_d48_i48 } - replace{ @atom:586 @atom:586_b13_a13_d13_i13 } - replace{ @atom:587 @atom:587_b56_a56_d56_i56 } - replace{ @atom:588 @atom:588_b48_a48_d48_i48 } - replace{ @atom:589 @atom:589_b48_a48_d48_i48 } - replace{ @atom:590 @atom:590_b48_a48_d48_i48 } - replace{ @atom:591 @atom:591_b48_a48_d48_i48 } - replace{ @atom:592 @atom:592_b48_a48_d48_i48 } - replace{ @atom:593 @atom:593_b48_a48_d48_i48 } - replace{ @atom:594 @atom:594_b49_a49_d49_i49 } - replace{ @atom:595 @atom:595_b49_a49_d49_i49 } - replace{ @atom:596 @atom:596_b49_a49_d49_i49 } - replace{ @atom:597 @atom:597_b49_a49_d49_i49 } - replace{ @atom:598 @atom:598_b57_a57_d57_i57 } - replace{ @atom:599 @atom:599_b82_a82_d82_i82 } - replace{ @atom:600 @atom:600_b61_a61_d61_i61 } - replace{ @atom:601 @atom:601_b83_a83_d83_i83 } - replace{ @atom:602 @atom:602_b84_a84_d84_i84 } - replace{ @atom:603 @atom:603_b13_a13_d13_i13 } - replace{ @atom:604 @atom:604_b49_a49_d49_i49 } - replace{ @atom:605 @atom:605_b49_a49_d49_i49 } - replace{ @atom:606 @atom:606_b49_a49_d49_i49 } - replace{ @atom:607 @atom:607_b46_a46_d46_i46 } - replace{ @atom:608 @atom:608_b13_a13_d13_i13 } - replace{ @atom:609 @atom:609_b13_a13_d13_i13 } - replace{ @atom:610 @atom:610_b13_a13_d13_i13 } - replace{ @atom:611 @atom:611_b13_a13_d13_i13 } - replace{ @atom:612 @atom:612_b13_a13_d13_i13 } - replace{ @atom:613 @atom:613_b13_a13_d13_i13 } - replace{ @atom:614 @atom:614_b13_a13_d13_i13 } - replace{ @atom:615 @atom:615_b13_a13_d13_i13 } - replace{ @atom:616 @atom:616_b13_a13_d13_i13 } - replace{ @atom:617 @atom:617_b13_a13_d13_i13 } - replace{ @atom:618 @atom:618_b13_a13_d13_i13 } - replace{ @atom:619 @atom:619_b13_a13_d13_i13 } - replace{ @atom:620 @atom:620_b13_a13_d13_i13 } - replace{ @atom:621 @atom:621_b13_a13_d13_i13 } - replace{ @atom:622 @atom:622_b13_a13_d13_i13 } - replace{ @atom:623 @atom:623_b15_a15_d15_i15 } - replace{ @atom:624 @atom:624_b17_a17_d17_i17 } - replace{ @atom:625 @atom:625_b48_a48_d48_i48 } - replace{ @atom:626 @atom:626_b89_a89_d89_i89 } - replace{ @atom:627 @atom:627_b90_a90_d90_i90 } - replace{ @atom:628 @atom:628_b91_a91_d91_i91 } - replace{ @atom:629 @atom:629_b91_a91_d91_i91 } - replace{ @atom:630 @atom:630_b13_a13_d13_i13 } - replace{ @atom:631 @atom:631_b86_a86_d86_i86 } - replace{ @atom:632 @atom:632_b86_a86_d86_i86 } - replace{ @atom:633 @atom:633_b86_a86_d86_i86 } - replace{ @atom:634 @atom:634_b86_a86_d86_i86 } - replace{ @atom:635 @atom:635_b86_a86_d86_i86 } - replace{ @atom:636 @atom:636_b86_a86_d86_i86 } - replace{ @atom:637 @atom:637_b16_a16_d16_i16 } - replace{ @atom:638 @atom:638_b92_a92_d92_i92 } - replace{ @atom:639 @atom:639_b93_a93_d93_i93 } - replace{ @atom:640 @atom:640_b94_a94_d94_i94 } - replace{ @atom:641 @atom:641_b95_a95_d95_i95 } - replace{ @atom:642 @atom:642_b13_a13_d13_i13 } - replace{ @atom:643 @atom:643_b46_a46_d46_i46 } - replace{ @atom:644 @atom:644_b96_a96_d96_i96 } - replace{ @atom:645 @atom:645_b97_a97_d97_i97 } - replace{ @atom:646 @atom:646_b98_a98_d98_i98 } - replace{ @atom:647 @atom:647_b99_a99_d99_i99 } + replace{ @atom:1 @atom:1_b001_a001_d001_i001 } + replace{ @atom:2 @atom:2_b002_a002_d002_i002 } + replace{ @atom:3 @atom:3_b003_a003_d003_i003 } + replace{ @atom:4 @atom:4_b004_a004_d004_i004 } + replace{ @atom:5 @atom:5_b005_a005_d005_i005 } + replace{ @atom:6 @atom:6_b006_a006_d006_i006 } + replace{ @atom:7 @atom:7_b007_a007_d007_i007 } + replace{ @atom:8 @atom:8_b008_a008_d008_i008 } + replace{ @atom:9 @atom:9_b006_a006_d006_i006 } + replace{ @atom:10 @atom:10_b006_a006_d006_i006 } + replace{ @atom:11 @atom:11_b006_a006_d006_i006 } + replace{ @atom:12 @atom:12_b006_a006_d006_i006 } + replace{ @atom:13 @atom:13_b002_a002_d002_i002 } + replace{ @atom:14 @atom:14_b009_a009_d009_i009 } + replace{ @atom:15 @atom:15_b010_a010_d010_i010 } + replace{ @atom:16 @atom:16_b011_a011_d011_i011 } + replace{ @atom:17 @atom:17_b012_a012_d012_i012 } + replace{ @atom:18 @atom:18_b013_a013_d013_i013 } + replace{ @atom:19 @atom:19_b014_a014_d014_i014 } + replace{ @atom:20 @atom:20_b005_a005_d005_i005 } + replace{ @atom:21 @atom:21_b007_a007_d007_i007 } + replace{ @atom:22 @atom:22_b006_a006_d006_i006 } + replace{ @atom:23 @atom:23_b002_a002_d002_i002 } + replace{ @atom:24 @atom:24_b015_a015_d015_i015 } + replace{ @atom:25 @atom:25_b015_a015_d015_i015 } + replace{ @atom:26 @atom:26_b016_a016_d016_i016 } + replace{ @atom:27 @atom:27_b016_a016_d016_i016 } + replace{ @atom:28 @atom:28_b017_a017_d017_i017 } + replace{ @atom:29 @atom:29_b017_a017_d017_i017 } + replace{ @atom:30 @atom:30_b006_a006_d006_i006 } + replace{ @atom:31 @atom:31_b002_a002_d002_i002 } + replace{ @atom:32 @atom:32_b006_a006_d006_i006 } + replace{ @atom:33 @atom:33_b002_a002_d002_i002 } + replace{ @atom:34 @atom:34_b006_a006_d006_i006 } + replace{ @atom:35 @atom:35_b002_a002_d002_i002 } + replace{ @atom:36 @atom:36_b018_a018_d018_i018 } + replace{ @atom:37 @atom:37_b019_a019_d019_i019 } + replace{ @atom:38 @atom:38_b006_a006_d006_i006 } + replace{ @atom:39 @atom:39_b010_a010_d010_i010 } + replace{ @atom:40 @atom:40_b013_a013_d013_i013 } + replace{ @atom:41 @atom:41_b020_a020_d020_i020 } + replace{ @atom:42 @atom:42_b006_a006_d006_i006 } + replace{ @atom:43 @atom:43_b002_a002_d002_i002 } + replace{ @atom:44 @atom:44_b002_a002_d002_i002 } + replace{ @atom:45 @atom:45_b021_a021_d021_i021 } + replace{ @atom:46 @atom:46_b010_a010_d010_i010 } + replace{ @atom:47 @atom:47_b021_a021_d021_i021 } + replace{ @atom:48 @atom:48_b013_a013_d013_i013 } + replace{ @atom:49 @atom:49_b021_a021_d021_i021 } + replace{ @atom:50 @atom:50_b022_a022_d022_i022 } + replace{ @atom:51 @atom:51_b023_a023_d023_i023 } + replace{ @atom:52 @atom:52_b006_a006_d006_i006 } + replace{ @atom:53 @atom:53_b004_a004_d004_i004 } + replace{ @atom:54 @atom:54_b024_a024_d024_i024 } + replace{ @atom:55 @atom:55_b003_a003_d003_i003 } + replace{ @atom:56 @atom:56_b006_a006_d006_i006 } + replace{ @atom:57 @atom:57_b025_a025_d025_i025 } + replace{ @atom:58 @atom:58_b026_a026_d026_i026 } + replace{ @atom:59 @atom:59_b027_a027_d027_i027 } + replace{ @atom:60 @atom:60_b028_a028_d028_i028 } + replace{ @atom:61 @atom:61_b029_a029_d029_i029 } + replace{ @atom:62 @atom:62_b030_a030_d030_i030 } + replace{ @atom:63 @atom:63_b031_a031_d031_i031 } + replace{ @atom:64 @atom:64_b032_a032_d032_i032 } + replace{ @atom:65 @atom:65_b031_a031_d031_i031 } + replace{ @atom:66 @atom:66_b032_a032_d032_i032 } + replace{ @atom:67 @atom:67_b033_a033_d033_i033 } + replace{ @atom:68 @atom:68_b034_a034_d034_i034 } + replace{ @atom:69 @atom:69_b035_a035_d035_i035 } + replace{ @atom:70 @atom:70_b036_a036_d036_i036 } + replace{ @atom:71 @atom:71_b037_a037_d037_i037 } + replace{ @atom:72 @atom:72_b038_a038_d038_i038 } + replace{ @atom:73 @atom:73_b039_a039_d039_i039 } + replace{ @atom:74 @atom:74_b040_a040_d040_i040 } + replace{ @atom:75 @atom:75_b041_a041_d041_i041 } + replace{ @atom:76 @atom:76_b042_a042_d042_i042 } + replace{ @atom:77 @atom:77_b043_a043_d043_i043 } + replace{ @atom:78 @atom:78_b044_a044_d044_i044 } + replace{ @atom:79 @atom:79_b045_a045_d045_i045 } + replace{ @atom:80 @atom:80_b013_a013_d013_i013 } + replace{ @atom:81 @atom:81_b013_a013_d013_i013 } + replace{ @atom:82 @atom:82_b013_a013_d013_i013 } + replace{ @atom:83 @atom:83_b013_a013_d013_i013 } + replace{ @atom:84 @atom:84_b013_a013_d013_i013 } + replace{ @atom:85 @atom:85_b046_a046_d046_i046 } + replace{ @atom:86 @atom:86_b047_a047_d047_i047 } + replace{ @atom:87 @atom:87_b047_a047_d047_i047 } + replace{ @atom:88 @atom:88_b047_a047_d047_i047 } + replace{ @atom:89 @atom:89_b046_a046_d046_i046 } + replace{ @atom:90 @atom:90_b048_a048_d048_i048 } + replace{ @atom:91 @atom:91_b049_a049_d049_i049 } + replace{ @atom:92 @atom:92_b048_a048_d048_i048 } + replace{ @atom:93 @atom:93_b013_a013_d013_i013 } + replace{ @atom:94 @atom:94_b013_a013_d013_i013 } + replace{ @atom:95 @atom:95_b050_a050_d050_i050 } + replace{ @atom:96 @atom:96_b005_a005_d005_i005 } + replace{ @atom:97 @atom:97_b007_a007_d007_i007 } + replace{ @atom:98 @atom:98_b046_a046_d046_i046 } + replace{ @atom:99 @atom:99_b013_a013_d013_i013 } + replace{ @atom:100 @atom:100_b013_a013_d013_i013 } + replace{ @atom:101 @atom:101_b013_a013_d013_i013 } + replace{ @atom:102 @atom:102_b013_a013_d013_i013 } + replace{ @atom:103 @atom:103_b013_a013_d013_i013 } + replace{ @atom:104 @atom:104_b005_a005_d005_i005 } + replace{ @atom:105 @atom:105_b007_a007_d007_i007 } + replace{ @atom:106 @atom:106_b001_a001_d001_i001 } + replace{ @atom:107 @atom:107_b046_a046_d046_i046 } + replace{ @atom:108 @atom:108_b048_a048_d048_i048 } + replace{ @atom:109 @atom:109_b005_a005_d005_i005 } + replace{ @atom:110 @atom:110_b007_a007_d007_i007 } + replace{ @atom:111 @atom:111_b005_a005_d005_i005 } + replace{ @atom:112 @atom:112_b007_a007_d007_i007 } + replace{ @atom:113 @atom:113_b005_a005_d005_i005 } + replace{ @atom:114 @atom:114_b007_a007_d007_i007 } + replace{ @atom:115 @atom:115_b013_a013_d013_i013 } + replace{ @atom:116 @atom:116_b013_a013_d013_i013 } + replace{ @atom:117 @atom:117_b013_a013_d013_i013 } + replace{ @atom:118 @atom:118_b046_a046_d046_i046 } + replace{ @atom:119 @atom:119_b020_a020_d020_i020 } + replace{ @atom:120 @atom:120_b050_a050_d050_i050 } + replace{ @atom:121 @atom:121_b020_a020_d020_i020 } + replace{ @atom:122 @atom:122_b020_a020_d020_i020 } + replace{ @atom:123 @atom:123_b013_a013_d013_i013 } + replace{ @atom:124 @atom:124_b013_a013_d013_i013 } + replace{ @atom:125 @atom:125_b013_a013_d013_i013 } + replace{ @atom:126 @atom:126_b013_a013_d013_i013 } + replace{ @atom:127 @atom:127_b046_a046_d046_i046 } + replace{ @atom:128 @atom:128_b020_a020_d020_i020 } + replace{ @atom:129 @atom:129_b005_a005_d005_i005 } + replace{ @atom:130 @atom:130_b007_a007_d007_i007 } + replace{ @atom:131 @atom:131_b051_a051_d051_i051 } + replace{ @atom:132 @atom:132_b046_a046_d046_i046 } + replace{ @atom:133 @atom:133_b051_a051_d051_i051 } + replace{ @atom:134 @atom:134_b046_a046_d046_i046 } + replace{ @atom:135 @atom:135_b051_a051_d051_i051 } + replace{ @atom:136 @atom:136_b046_a046_d046_i046 } + replace{ @atom:137 @atom:137_b051_a051_d051_i051 } + replace{ @atom:138 @atom:138_b046_a046_d046_i046 } + replace{ @atom:139 @atom:139_b051_a051_d051_i051 } + replace{ @atom:140 @atom:140_b051_a051_d051_i051 } + replace{ @atom:141 @atom:141_b048_a048_d048_i048 } + replace{ @atom:142 @atom:142_b015_a015_d015_i015 } + replace{ @atom:143 @atom:143_b015_a015_d015_i015 } + replace{ @atom:144 @atom:144_b016_a016_d016_i016 } + replace{ @atom:145 @atom:145_b016_a016_d016_i016 } + replace{ @atom:146 @atom:146_b017_a017_d017_i017 } + replace{ @atom:147 @atom:147_b017_a017_d017_i017 } + replace{ @atom:148 @atom:148_b013_a013_d013_i013 } + replace{ @atom:149 @atom:149_b013_a013_d013_i013 } + replace{ @atom:150 @atom:150_b013_a013_d013_i013 } + replace{ @atom:151 @atom:151_b013_a013_d013_i013 } + replace{ @atom:152 @atom:152_b013_a013_d013_i013 } + replace{ @atom:153 @atom:153_b013_a013_d013_i013 } + replace{ @atom:154 @atom:154_b013_a013_d013_i013 } + replace{ @atom:155 @atom:155_b013_a013_d013_i013 } + replace{ @atom:156 @atom:156_b013_a013_d013_i013 } + replace{ @atom:157 @atom:157_b013_a013_d013_i013 } + replace{ @atom:158 @atom:158_b013_a013_d013_i013 } + replace{ @atom:159 @atom:159_b013_a013_d013_i013 } + replace{ @atom:160 @atom:160_b013_a013_d013_i013 } + replace{ @atom:161 @atom:161_b013_a013_d013_i013 } + replace{ @atom:162 @atom:162_b013_a013_d013_i013 } + replace{ @atom:163 @atom:163_b048_a048_d048_i048 } + replace{ @atom:164 @atom:164_b016_a016_d016_i016 } + replace{ @atom:165 @atom:165_b013_a013_d013_i013 } + replace{ @atom:166 @atom:166_b013_a013_d013_i013 } + replace{ @atom:167 @atom:167_b013_a013_d013_i013 } + replace{ @atom:168 @atom:168_b021_a021_d021_i021 } + replace{ @atom:169 @atom:169_b047_a047_d047_i047 } + replace{ @atom:170 @atom:170_b048_a048_d048_i048 } + replace{ @atom:171 @atom:171_b013_a013_d013_i013 } + replace{ @atom:172 @atom:172_b013_a013_d013_i013 } + replace{ @atom:173 @atom:173_b003_a003_d003_i003 } + replace{ @atom:174 @atom:174_b003_a003_d003_i003 } + replace{ @atom:175 @atom:175_b003_a003_d003_i003 } + replace{ @atom:176 @atom:176_b003_a003_d003_i003 } + replace{ @atom:177 @atom:177_b003_a003_d003_i003 } + replace{ @atom:178 @atom:178_b004_a004_d004_i004 } + replace{ @atom:179 @atom:179_b024_a024_d024_i024 } + replace{ @atom:180 @atom:180_b024_a024_d024_i024 } + replace{ @atom:181 @atom:181_b024_a024_d024_i024 } + replace{ @atom:182 @atom:182_b045_a045_d045_i045 } + replace{ @atom:183 @atom:183_b045_a045_d045_i045 } + replace{ @atom:184 @atom:184_b013_a013_d013_i013 } + replace{ @atom:185 @atom:185_b013_a013_d013_i013 } + replace{ @atom:186 @atom:186_b013_a013_d013_i013 } + replace{ @atom:187 @atom:187_b013_a013_d013_i013 } + replace{ @atom:188 @atom:188_b013_a013_d013_i013 } + replace{ @atom:189 @atom:189_b003_a003_d003_i003 } + replace{ @atom:190 @atom:190_b004_a004_d004_i004 } + replace{ @atom:191 @atom:191_b024_a024_d024_i024 } + replace{ @atom:192 @atom:192_b045_a045_d045_i045 } + replace{ @atom:193 @atom:193_b024_a024_d024_i024 } + replace{ @atom:194 @atom:194_b003_a003_d003_i003 } + replace{ @atom:195 @atom:195_b004_a004_d004_i004 } + replace{ @atom:196 @atom:196_b045_a045_d045_i045 } + replace{ @atom:197 @atom:197_b046_a046_d046_i046 } + replace{ @atom:198 @atom:198_b013_a013_d013_i013 } + replace{ @atom:199 @atom:199_b013_a013_d013_i013 } + replace{ @atom:200 @atom:200_b013_a013_d013_i013 } + replace{ @atom:201 @atom:201_b013_a013_d013_i013 } + replace{ @atom:202 @atom:202_b048_a048_d048_i048 } + replace{ @atom:203 @atom:203_b019_a019_d019_i019 } + replace{ @atom:204 @atom:204_b018_a018_d018_i018 } + replace{ @atom:205 @atom:205_b048_a048_d048_i048 } + replace{ @atom:206 @atom:206_b021_a021_d021_i021 } + replace{ @atom:207 @atom:207_b024_a024_d024_i024 } + replace{ @atom:208 @atom:208_b048_a048_d048_i048 } + replace{ @atom:209 @atom:209_b003_a003_d003_i003 } + replace{ @atom:210 @atom:210_b004_a004_d004_i004 } + replace{ @atom:211 @atom:211_b005_a005_d005_i005 } + replace{ @atom:212 @atom:212_b007_a007_d007_i007 } + replace{ @atom:213 @atom:213_b003_a003_d003_i003 } + replace{ @atom:214 @atom:214_b052_a052_d052_i052 } + replace{ @atom:215 @atom:215_b013_a013_d013_i013 } + replace{ @atom:216 @atom:216_b013_a013_d013_i013 } + replace{ @atom:217 @atom:217_b013_a013_d013_i013 } + replace{ @atom:218 @atom:218_b013_a013_d013_i013 } + replace{ @atom:219 @atom:219_b003_a003_d003_i003 } + replace{ @atom:220 @atom:220_b004_a004_d004_i004 } + replace{ @atom:221 @atom:221_b046_a046_d046_i046 } + replace{ @atom:222 @atom:222_b003_a003_d003_i003 } + replace{ @atom:223 @atom:223_b004_a004_d004_i004 } + replace{ @atom:224 @atom:224_b046_a046_d046_i046 } + replace{ @atom:225 @atom:225_b013_a013_d013_i013 } + replace{ @atom:226 @atom:226_b013_a013_d013_i013 } + replace{ @atom:227 @atom:227_b013_a013_d013_i013 } + replace{ @atom:228 @atom:228_b013_a013_d013_i013 } + replace{ @atom:229 @atom:229_b053_a053_d053_i053 } + replace{ @atom:230 @atom:230_b053_a053_d053_i053 } + replace{ @atom:231 @atom:231_b053_a053_d053_i053 } + replace{ @atom:232 @atom:232_b054_a054_d054_i054 } + replace{ @atom:233 @atom:233_b054_a054_d054_i054 } + replace{ @atom:234 @atom:234_b013_a013_d013_i013 } + replace{ @atom:235 @atom:235_b013_a013_d013_i013 } + replace{ @atom:236 @atom:236_b013_a013_d013_i013 } + replace{ @atom:237 @atom:237_b013_a013_d013_i013 } + replace{ @atom:238 @atom:238_b013_a013_d013_i013 } + replace{ @atom:239 @atom:239_b013_a013_d013_i013 } + replace{ @atom:240 @atom:240_b013_a013_d013_i013 } + replace{ @atom:241 @atom:241_b013_a013_d013_i013 } + replace{ @atom:242 @atom:242_b013_a013_d013_i013 } + replace{ @atom:243 @atom:243_b055_a055_d055_i055 } + replace{ @atom:244 @atom:244_b054_a054_d054_i054 } + replace{ @atom:245 @atom:245_b048_a048_d048_i048 } + replace{ @atom:246 @atom:246_b055_a055_d055_i055 } + replace{ @atom:247 @atom:247_b054_a054_d054_i054 } + replace{ @atom:248 @atom:248_b013_a013_d013_i013 } + replace{ @atom:249 @atom:249_b013_a013_d013_i013 } + replace{ @atom:250 @atom:250_b013_a013_d013_i013 } + replace{ @atom:251 @atom:251_b013_a013_d013_i013 } + replace{ @atom:252 @atom:252_b053_a053_d053_i053 } + replace{ @atom:253 @atom:253_b054_a054_d054_i054 } + replace{ @atom:254 @atom:254_b056_a056_d056_i056 } + replace{ @atom:255 @atom:255_b048_a048_d048_i048 } + replace{ @atom:256 @atom:256_b055_a055_d055_i055 } + replace{ @atom:257 @atom:257_b045_a045_d045_i045 } + replace{ @atom:258 @atom:258_b048_a048_d048_i048 } + replace{ @atom:259 @atom:259_b049_a049_d049_i049 } + replace{ @atom:260 @atom:260_b048_a048_d048_i048 } + replace{ @atom:261 @atom:261_b049_a049_d049_i049 } + replace{ @atom:262 @atom:262_b057_a057_d057_i057 } + replace{ @atom:263 @atom:263_b003_a003_d003_i003 } + replace{ @atom:264 @atom:264_b057_a057_d057_i057 } + replace{ @atom:265 @atom:265_b003_a003_d003_i003 } + replace{ @atom:266 @atom:266_b047_a047_d047_i047 } + replace{ @atom:267 @atom:267_b047_a047_d047_i047 } + replace{ @atom:268 @atom:268_b045_a045_d045_i045 } + replace{ @atom:269 @atom:269_b004_a004_d004_i004 } + replace{ @atom:270 @atom:270_b045_a045_d045_i045 } + replace{ @atom:271 @atom:271_b004_a004_d004_i004 } + replace{ @atom:272 @atom:272_b046_a046_d046_i046 } + replace{ @atom:273 @atom:273_b046_a046_d046_i046 } + replace{ @atom:274 @atom:274_b013_a013_d013_i013 } + replace{ @atom:275 @atom:275_b046_a046_d046_i046 } + replace{ @atom:276 @atom:276_b057_a057_d057_i057 } + replace{ @atom:277 @atom:277_b003_a003_d003_i003 } + replace{ @atom:278 @atom:278_b056_a056_d056_i056 } + replace{ @atom:279 @atom:279_b048_a048_d048_i048 } + replace{ @atom:280 @atom:280_b047_a047_d047_i047 } + replace{ @atom:281 @atom:281_b047_a047_d047_i047 } + replace{ @atom:282 @atom:282_b045_a045_d045_i045 } + replace{ @atom:283 @atom:283_b004_a004_d004_i004 } + replace{ @atom:284 @atom:284_b055_a055_d055_i055 } + replace{ @atom:285 @atom:285_b045_a045_d045_i045 } + replace{ @atom:286 @atom:286_b045_a045_d045_i045 } + replace{ @atom:287 @atom:287_b046_a046_d046_i046 } + replace{ @atom:288 @atom:288_b058_a058_d058_i058 } + replace{ @atom:289 @atom:289_b056_a056_d056_i056 } + replace{ @atom:290 @atom:290_b059_a059_d059_i059 } + replace{ @atom:291 @atom:291_b056_a056_d056_i056 } + replace{ @atom:292 @atom:292_b060_a060_d060_i060 } + replace{ @atom:293 @atom:293_b060_a060_d060_i060 } + replace{ @atom:294 @atom:294_b048_a048_d048_i048 } + replace{ @atom:295 @atom:295_b061_a061_d061_i061 } + replace{ @atom:296 @atom:296_b062_a062_d062_i062 } + replace{ @atom:297 @atom:297_b057_a057_d057_i057 } + replace{ @atom:298 @atom:298_b063_a063_d063_i063 } + replace{ @atom:299 @atom:299_b055_a055_d055_i055 } + replace{ @atom:300 @atom:300_b045_a045_d045_i045 } + replace{ @atom:301 @atom:301_b045_a045_d045_i045 } + replace{ @atom:302 @atom:302_b063_a063_d063_i063 } + replace{ @atom:303 @atom:303_b045_a045_d045_i045 } + replace{ @atom:304 @atom:304_b057_a057_d057_i057 } + replace{ @atom:305 @atom:305_b048_a048_d048_i048 } + replace{ @atom:306 @atom:306_b056_a056_d056_i056 } + replace{ @atom:307 @atom:307_b060_a060_d060_i060 } + replace{ @atom:308 @atom:308_b060_a060_d060_i060 } + replace{ @atom:309 @atom:309_b003_a003_d003_i003 } + replace{ @atom:310 @atom:310_b045_a045_d045_i045 } + replace{ @atom:311 @atom:311_b055_a055_d055_i055 } + replace{ @atom:312 @atom:312_b045_a045_d045_i045 } + replace{ @atom:313 @atom:313_b004_a004_d004_i004 } + replace{ @atom:314 @atom:314_b013_a013_d013_i013 } + replace{ @atom:315 @atom:315_b046_a046_d046_i046 } + replace{ @atom:316 @atom:316_b013_a013_d013_i013 } + replace{ @atom:317 @atom:317_b046_a046_d046_i046 } + replace{ @atom:318 @atom:318_b013_a013_d013_i013 } + replace{ @atom:319 @atom:319_b046_a046_d046_i046 } + replace{ @atom:320 @atom:320_b057_a057_d057_i057 } + replace{ @atom:321 @atom:321_b003_a003_d003_i003 } + replace{ @atom:322 @atom:322_b057_a057_d057_i057 } + replace{ @atom:323 @atom:323_b048_a048_d048_i048 } + replace{ @atom:324 @atom:324_b047_a047_d047_i047 } + replace{ @atom:325 @atom:325_b047_a047_d047_i047 } + replace{ @atom:326 @atom:326_b045_a045_d045_i045 } + replace{ @atom:327 @atom:327_b004_a004_d004_i004 } + replace{ @atom:328 @atom:328_b045_a045_d045_i045 } + replace{ @atom:329 @atom:329_b055_a055_d055_i055 } + replace{ @atom:330 @atom:330_b045_a045_d045_i045 } + replace{ @atom:331 @atom:331_b045_a045_d045_i045 } + replace{ @atom:332 @atom:332_b049_a049_d049_i049 } + replace{ @atom:333 @atom:333_b058_a058_d058_i058 } + replace{ @atom:334 @atom:334_b013_a013_d013_i013 } + replace{ @atom:335 @atom:335_b046_a046_d046_i046 } + replace{ @atom:336 @atom:336_b064_a064_d064_i064 } + replace{ @atom:337 @atom:337_b052_a052_d052_i052 } + replace{ @atom:338 @atom:338_b020_a020_d020_i020 } + replace{ @atom:339 @atom:339_b013_a013_d013_i013 } + replace{ @atom:340 @atom:340_b047_a047_d047_i047 } + replace{ @atom:341 @atom:341_b021_a021_d021_i021 } + replace{ @atom:342 @atom:342_b047_a047_d047_i047 } + replace{ @atom:343 @atom:343_b001_a001_d001_i001 } + replace{ @atom:344 @atom:344_b021_a021_d021_i021 } + replace{ @atom:345 @atom:345_b065_a065_d065_i065 } + replace{ @atom:346 @atom:346_b066_a066_d066_i066 } + replace{ @atom:347 @atom:347_b067_a067_d067_i067 } + replace{ @atom:348 @atom:348_b068_a068_d068_i068 } + replace{ @atom:349 @atom:349_b069_a069_d069_i069 } + replace{ @atom:350 @atom:350_b070_a070_d070_i070 } + replace{ @atom:351 @atom:351_b071_a071_d071_i071 } + replace{ @atom:352 @atom:352_b072_a072_d072_i072 } + replace{ @atom:353 @atom:353_b073_a073_d073_i073 } + replace{ @atom:354 @atom:354_b074_a074_d074_i074 } + replace{ @atom:355 @atom:355_b075_a075_d075_i075 } + replace{ @atom:356 @atom:356_b076_a076_d076_i076 } + replace{ @atom:357 @atom:357_b006_a006_d006_i006 } + replace{ @atom:358 @atom:358_b046_a046_d046_i046 } + replace{ @atom:359 @atom:359_b015_a015_d015_i015 } + replace{ @atom:360 @atom:360_b006_a006_d006_i006 } + replace{ @atom:361 @atom:361_b046_a046_d046_i046 } + replace{ @atom:362 @atom:362_b005_a005_d005_i005 } + replace{ @atom:363 @atom:363_b013_a013_d013_i013 } + replace{ @atom:364 @atom:364_b046_a046_d046_i046 } + replace{ @atom:365 @atom:365_b019_a019_d019_i019 } + replace{ @atom:366 @atom:366_b018_a018_d018_i018 } + replace{ @atom:367 @atom:367_b006_a006_d006_i006 } + replace{ @atom:368 @atom:368_b046_a046_d046_i046 } + replace{ @atom:369 @atom:369_b053_a053_d053_i053 } + replace{ @atom:370 @atom:370_b045_a045_d045_i045 } + replace{ @atom:371 @atom:371_b006_a006_d006_i006 } + replace{ @atom:372 @atom:372_b046_a046_d046_i046 } + replace{ @atom:373 @atom:373_b013_a013_d013_i013 } + replace{ @atom:374 @atom:374_b046_a046_d046_i046 } + replace{ @atom:375 @atom:375_b033_a033_d033_i033 } + replace{ @atom:376 @atom:376_b005_a005_d005_i005 } + replace{ @atom:377 @atom:377_b007_a007_d007_i007 } + replace{ @atom:378 @atom:378_b077_a077_d077_i077 } + replace{ @atom:379 @atom:379_b078_a078_d078_i078 } + replace{ @atom:380 @atom:380_b020_a020_d020_i020 } + replace{ @atom:381 @atom:381_b064_a064_d064_i064 } + replace{ @atom:382 @atom:382_b052_a052_d052_i052 } + replace{ @atom:383 @atom:383_b020_a020_d020_i020 } + replace{ @atom:384 @atom:384_b013_a013_d013_i013 } + replace{ @atom:385 @atom:385_b046_a046_d046_i046 } + replace{ @atom:386 @atom:386_b064_a064_d064_i064 } + replace{ @atom:387 @atom:387_b052_a052_d052_i052 } + replace{ @atom:388 @atom:388_b020_a020_d020_i020 } + replace{ @atom:389 @atom:389_b013_a013_d013_i013 } + replace{ @atom:390 @atom:390_b046_a046_d046_i046 } + replace{ @atom:391 @atom:391_b064_a064_d064_i064 } + replace{ @atom:392 @atom:392_b052_a052_d052_i052 } + replace{ @atom:393 @atom:393_b020_a020_d020_i020 } + replace{ @atom:394 @atom:394_b013_a013_d013_i013 } + replace{ @atom:395 @atom:395_b046_a046_d046_i046 } + replace{ @atom:396 @atom:396_b013_a013_d013_i013 } + replace{ @atom:397 @atom:397_b046_a046_d046_i046 } + replace{ @atom:398 @atom:398_b048_a048_d048_i048 } + replace{ @atom:399 @atom:399_b013_a013_d013_i013 } + replace{ @atom:400 @atom:400_b046_a046_d046_i046 } + replace{ @atom:401 @atom:401_b048_a048_d048_i048 } + replace{ @atom:402 @atom:402_b013_a013_d013_i013 } + replace{ @atom:403 @atom:403_b046_a046_d046_i046 } + replace{ @atom:404 @atom:404_b048_a048_d048_i048 } + replace{ @atom:405 @atom:405_b013_a013_d013_i013 } + replace{ @atom:406 @atom:406_b003_a003_d003_i003 } + replace{ @atom:407 @atom:407_b004_a004_d004_i004 } + replace{ @atom:408 @atom:408_b020_a020_d020_i020 } + replace{ @atom:409 @atom:409_b013_a013_d013_i013 } + replace{ @atom:410 @atom:410_b046_a046_d046_i046 } + replace{ @atom:411 @atom:411_b003_a003_d003_i003 } + replace{ @atom:412 @atom:412_b003_a003_d003_i003 } + replace{ @atom:413 @atom:413_b048_a048_d048_i048 } + replace{ @atom:414 @atom:414_b020_a020_d020_i020 } + replace{ @atom:415 @atom:415_b079_a079_d079_i079 } + replace{ @atom:416 @atom:416_b023_a023_d023_i023 } + replace{ @atom:417 @atom:417_b013_a013_d013_i013 } + replace{ @atom:418 @atom:418_b046_a046_d046_i046 } + replace{ @atom:419 @atom:419_b024_a024_d024_i024 } + replace{ @atom:420 @atom:420_b045_a045_d045_i045 } + replace{ @atom:421 @atom:421_b024_a024_d024_i024 } + replace{ @atom:422 @atom:422_b045_a045_d045_i045 } + replace{ @atom:423 @atom:423_b013_a013_d013_i013 } + replace{ @atom:424 @atom:424_b046_a046_d046_i046 } + replace{ @atom:425 @atom:425_b013_a013_d013_i013 } + replace{ @atom:426 @atom:426_b046_a046_d046_i046 } + replace{ @atom:427 @atom:427_b013_a013_d013_i013 } + replace{ @atom:428 @atom:428_b046_a046_d046_i046 } + replace{ @atom:429 @atom:429_b048_a048_d048_i048 } + replace{ @atom:430 @atom:430_b048_a048_d048_i048 } + replace{ @atom:431 @atom:431_b013_a013_d013_i013 } + replace{ @atom:432 @atom:432_b013_a013_d013_i013 } + replace{ @atom:433 @atom:433_b013_a013_d013_i013 } + replace{ @atom:434 @atom:434_b079_a079_d079_i079 } + replace{ @atom:435 @atom:435_b023_a023_d023_i023 } + replace{ @atom:436 @atom:436_b022_a022_d022_i022 } + replace{ @atom:437 @atom:437_b022_a022_d022_i022 } + replace{ @atom:438 @atom:438_b023_a023_d023_i023 } + replace{ @atom:439 @atom:439_b013_a013_d013_i013 } + replace{ @atom:440 @atom:440_b013_a013_d013_i013 } + replace{ @atom:441 @atom:441_b080_a080_d080_i080 } + replace{ @atom:442 @atom:442_b060_a060_d060_i060 } + replace{ @atom:443 @atom:443_b081_a081_d081_i081 } + replace{ @atom:444 @atom:444_b057_a057_d057_i057 } + replace{ @atom:445 @atom:445_b045_a045_d045_i045 } + replace{ @atom:446 @atom:446_b013_a013_d013_i013 } + replace{ @atom:447 @atom:447_b082_a082_d082_i082 } + replace{ @atom:448 @atom:448_b083_a083_d083_i083 } + replace{ @atom:449 @atom:449_b084_a084_d084_i084 } + replace{ @atom:450 @atom:450_b082_a082_d082_i082 } + replace{ @atom:451 @atom:451_b085_a085_d085_i085 } + replace{ @atom:452 @atom:452_b061_a061_d061_i061 } + replace{ @atom:453 @atom:453_b057_a057_d057_i057 } + replace{ @atom:454 @atom:454_b045_a045_d045_i045 } + replace{ @atom:455 @atom:455_b084_a084_d084_i084 } + replace{ @atom:456 @atom:456_b013_a013_d013_i013 } + replace{ @atom:457 @atom:457_b013_a013_d013_i013 } + replace{ @atom:458 @atom:458_b047_a047_d047_i047 } + replace{ @atom:459 @atom:459_b047_a047_d047_i047 } + replace{ @atom:460 @atom:460_b086_a086_d086_i086 } + replace{ @atom:461 @atom:461_b056_a056_d056_i056 } + replace{ @atom:462 @atom:462_b048_a048_d048_i048 } + replace{ @atom:463 @atom:463_b048_a048_d048_i048 } + replace{ @atom:464 @atom:464_b048_a048_d048_i048 } + replace{ @atom:465 @atom:465_b049_a049_d049_i049 } + replace{ @atom:466 @atom:466_b049_a049_d049_i049 } + replace{ @atom:467 @atom:467_b049_a049_d049_i049 } + replace{ @atom:468 @atom:468_b056_a056_d056_i056 } + replace{ @atom:469 @atom:469_b048_a048_d048_i048 } + replace{ @atom:470 @atom:470_b049_a049_d049_i049 } + replace{ @atom:471 @atom:471_b056_a056_d056_i056 } + replace{ @atom:472 @atom:472_b059_a059_d059_i059 } + replace{ @atom:473 @atom:473_b048_a048_d048_i048 } + replace{ @atom:474 @atom:474_b048_a048_d048_i048 } + replace{ @atom:475 @atom:475_b049_a049_d049_i049 } + replace{ @atom:476 @atom:476_b049_a049_d049_i049 } + replace{ @atom:477 @atom:477_b049_a049_d049_i049 } + replace{ @atom:478 @atom:478_b056_a056_d056_i056 } + replace{ @atom:479 @atom:479_b048_a048_d048_i048 } + replace{ @atom:480 @atom:480_b048_a048_d048_i048 } + replace{ @atom:481 @atom:481_b049_a049_d049_i049 } + replace{ @atom:482 @atom:482_b049_a049_d049_i049 } + replace{ @atom:483 @atom:483_b057_a057_d057_i057 } + replace{ @atom:484 @atom:484_b084_a084_d084_i084 } + replace{ @atom:485 @atom:485_b087_a087_d087_i087 } + replace{ @atom:486 @atom:486_b045_a045_d045_i045 } + replace{ @atom:487 @atom:487_b049_a049_d049_i049 } + replace{ @atom:488 @atom:488_b049_a049_d049_i049 } + replace{ @atom:489 @atom:489_b057_a057_d057_i057 } + replace{ @atom:490 @atom:490_b061_a061_d061_i061 } + replace{ @atom:491 @atom:491_b088_a088_d088_i088 } + replace{ @atom:492 @atom:492_b087_a087_d087_i087 } + replace{ @atom:493 @atom:493_b084_a084_d084_i084 } + replace{ @atom:494 @atom:494_b045_a045_d045_i045 } + replace{ @atom:495 @atom:495_b049_a049_d049_i049 } + replace{ @atom:496 @atom:496_b049_a049_d049_i049 } + replace{ @atom:497 @atom:497_b049_a049_d049_i049 } + replace{ @atom:498 @atom:498_b057_a057_d057_i057 } + replace{ @atom:499 @atom:499_b082_a082_d082_i082 } + replace{ @atom:500 @atom:500_b061_a061_d061_i061 } + replace{ @atom:501 @atom:501_b083_a083_d083_i083 } + replace{ @atom:502 @atom:502_b084_a084_d084_i084 } + replace{ @atom:503 @atom:503_b045_a045_d045_i045 } + replace{ @atom:504 @atom:504_b049_a049_d049_i049 } + replace{ @atom:505 @atom:505_b049_a049_d049_i049 } + replace{ @atom:506 @atom:506_b049_a049_d049_i049 } + replace{ @atom:507 @atom:507_b020_a020_d020_i020 } + replace{ @atom:508 @atom:508_b084_a084_d084_i084 } + replace{ @atom:509 @atom:509_b087_a087_d087_i087 } + replace{ @atom:510 @atom:510_b049_a049_d049_i049 } + replace{ @atom:511 @atom:511_b049_a049_d049_i049 } + replace{ @atom:512 @atom:512_b020_a020_d020_i020 } + replace{ @atom:513 @atom:513_b082_a082_d082_i082 } + replace{ @atom:514 @atom:514_b061_a061_d061_i061 } + replace{ @atom:515 @atom:515_b083_a083_d083_i083 } + replace{ @atom:516 @atom:516_b084_a084_d084_i084 } + replace{ @atom:517 @atom:517_b049_a049_d049_i049 } + replace{ @atom:518 @atom:518_b049_a049_d049_i049 } + replace{ @atom:519 @atom:519_b049_a049_d049_i049 } + replace{ @atom:520 @atom:520_b020_a020_d020_i020 } + replace{ @atom:521 @atom:521_b061_a061_d061_i061 } + replace{ @atom:522 @atom:522_b088_a088_d088_i088 } + replace{ @atom:523 @atom:523_b087_a087_d087_i087 } + replace{ @atom:524 @atom:524_b084_a084_d084_i084 } + replace{ @atom:525 @atom:525_b049_a049_d049_i049 } + replace{ @atom:526 @atom:526_b049_a049_d049_i049 } + replace{ @atom:527 @atom:527_b049_a049_d049_i049 } + replace{ @atom:528 @atom:528_b057_a057_d057_i057 } + replace{ @atom:529 @atom:529_b084_a084_d084_i084 } + replace{ @atom:530 @atom:530_b087_a087_d087_i087 } + replace{ @atom:531 @atom:531_b048_a048_d048_i048 } + replace{ @atom:532 @atom:532_b048_a048_d048_i048 } + replace{ @atom:533 @atom:533_b048_a048_d048_i048 } + replace{ @atom:534 @atom:534_b048_a048_d048_i048 } + replace{ @atom:535 @atom:535_b081_a081_d081_i081 } + replace{ @atom:536 @atom:536_b060_a060_d060_i060 } + replace{ @atom:537 @atom:537_b045_a045_d045_i045 } + replace{ @atom:538 @atom:538_b049_a049_d049_i049 } + replace{ @atom:539 @atom:539_b049_a049_d049_i049 } + replace{ @atom:540 @atom:540_b049_a049_d049_i049 } + replace{ @atom:541 @atom:541_b049_a049_d049_i049 } + replace{ @atom:542 @atom:542_b049_a049_d049_i049 } + replace{ @atom:543 @atom:543_b049_a049_d049_i049 } + replace{ @atom:544 @atom:544_b056_a056_d056_i056 } + replace{ @atom:545 @atom:545_b048_a048_d048_i048 } + replace{ @atom:546 @atom:546_b048_a048_d048_i048 } + replace{ @atom:547 @atom:547_b048_a048_d048_i048 } + replace{ @atom:548 @atom:548_b048_a048_d048_i048 } + replace{ @atom:549 @atom:549_b048_a048_d048_i048 } + replace{ @atom:550 @atom:550_b048_a048_d048_i048 } + replace{ @atom:551 @atom:551_b048_a048_d048_i048 } + replace{ @atom:552 @atom:552_b048_a048_d048_i048 } + replace{ @atom:553 @atom:553_b048_a048_d048_i048 } + replace{ @atom:554 @atom:554_b049_a049_d049_i049 } + replace{ @atom:555 @atom:555_b049_a049_d049_i049 } + replace{ @atom:556 @atom:556_b049_a049_d049_i049 } + replace{ @atom:557 @atom:557_b049_a049_d049_i049 } + replace{ @atom:558 @atom:558_b049_a049_d049_i049 } + replace{ @atom:559 @atom:559_b049_a049_d049_i049 } + replace{ @atom:560 @atom:560_b049_a049_d049_i049 } + replace{ @atom:561 @atom:561_b056_a056_d056_i056 } + replace{ @atom:562 @atom:562_b059_a059_d059_i059 } + replace{ @atom:563 @atom:563_b056_a056_d056_i056 } + replace{ @atom:564 @atom:564_b060_a060_d060_i060 } + replace{ @atom:565 @atom:565_b060_a060_d060_i060 } + replace{ @atom:566 @atom:566_b048_a048_d048_i048 } + replace{ @atom:567 @atom:567_b061_a061_d061_i061 } + replace{ @atom:568 @atom:568_b062_a062_d062_i062 } + replace{ @atom:569 @atom:569_b057_a057_d057_i057 } + replace{ @atom:570 @atom:570_b049_a049_d049_i049 } + replace{ @atom:571 @atom:571_b049_a049_d049_i049 } + replace{ @atom:572 @atom:572_b049_a049_d049_i049 } + replace{ @atom:573 @atom:573_b045_a045_d045_i045 } + replace{ @atom:574 @atom:574_b016_a016_d016_i016 } + replace{ @atom:575 @atom:575_b082_a082_d082_i082 } + replace{ @atom:576 @atom:576_b061_a061_d061_i061 } + replace{ @atom:577 @atom:577_b083_a083_d083_i083 } + replace{ @atom:578 @atom:578_b084_a084_d084_i084 } + replace{ @atom:579 @atom:579_b049_a049_d049_i049 } + replace{ @atom:580 @atom:580_b049_a049_d049_i049 } + replace{ @atom:581 @atom:581_b049_a049_d049_i049 } + replace{ @atom:582 @atom:582_b056_a056_d056_i056 } + replace{ @atom:583 @atom:583_b059_a059_d059_i059 } + replace{ @atom:584 @atom:584_b049_a049_d049_i049 } + replace{ @atom:585 @atom:585_b048_a048_d048_i048 } + replace{ @atom:586 @atom:586_b013_a013_d013_i013 } + replace{ @atom:587 @atom:587_b056_a056_d056_i056 } + replace{ @atom:588 @atom:588_b048_a048_d048_i048 } + replace{ @atom:589 @atom:589_b048_a048_d048_i048 } + replace{ @atom:590 @atom:590_b048_a048_d048_i048 } + replace{ @atom:591 @atom:591_b048_a048_d048_i048 } + replace{ @atom:592 @atom:592_b048_a048_d048_i048 } + replace{ @atom:593 @atom:593_b048_a048_d048_i048 } + replace{ @atom:594 @atom:594_b049_a049_d049_i049 } + replace{ @atom:595 @atom:595_b049_a049_d049_i049 } + replace{ @atom:596 @atom:596_b049_a049_d049_i049 } + replace{ @atom:597 @atom:597_b049_a049_d049_i049 } + replace{ @atom:598 @atom:598_b057_a057_d057_i057 } + replace{ @atom:599 @atom:599_b082_a082_d082_i082 } + replace{ @atom:600 @atom:600_b061_a061_d061_i061 } + replace{ @atom:601 @atom:601_b083_a083_d083_i083 } + replace{ @atom:602 @atom:602_b084_a084_d084_i084 } + replace{ @atom:603 @atom:603_b013_a013_d013_i013 } + replace{ @atom:604 @atom:604_b049_a049_d049_i049 } + replace{ @atom:605 @atom:605_b049_a049_d049_i049 } + replace{ @atom:606 @atom:606_b049_a049_d049_i049 } + replace{ @atom:607 @atom:607_b046_a046_d046_i046 } + replace{ @atom:608 @atom:608_b013_a013_d013_i013 } + replace{ @atom:609 @atom:609_b013_a013_d013_i013 } + replace{ @atom:610 @atom:610_b013_a013_d013_i013 } + replace{ @atom:611 @atom:611_b013_a013_d013_i013 } + replace{ @atom:612 @atom:612_b013_a013_d013_i013 } + replace{ @atom:613 @atom:613_b013_a013_d013_i013 } + replace{ @atom:614 @atom:614_b013_a013_d013_i013 } + replace{ @atom:615 @atom:615_b013_a013_d013_i013 } + replace{ @atom:616 @atom:616_b013_a013_d013_i013 } + replace{ @atom:617 @atom:617_b013_a013_d013_i013 } + replace{ @atom:618 @atom:618_b013_a013_d013_i013 } + replace{ @atom:619 @atom:619_b013_a013_d013_i013 } + replace{ @atom:620 @atom:620_b013_a013_d013_i013 } + replace{ @atom:621 @atom:621_b013_a013_d013_i013 } + replace{ @atom:622 @atom:622_b013_a013_d013_i013 } + replace{ @atom:623 @atom:623_b015_a015_d015_i015 } + replace{ @atom:624 @atom:624_b017_a017_d017_i017 } + replace{ @atom:625 @atom:625_b048_a048_d048_i048 } + replace{ @atom:626 @atom:626_b089_a089_d089_i089 } + replace{ @atom:627 @atom:627_b090_a090_d090_i090 } + replace{ @atom:628 @atom:628_b091_a091_d091_i091 } + replace{ @atom:629 @atom:629_b091_a091_d091_i091 } + replace{ @atom:630 @atom:630_b013_a013_d013_i013 } + replace{ @atom:631 @atom:631_b086_a086_d086_i086 } + replace{ @atom:632 @atom:632_b086_a086_d086_i086 } + replace{ @atom:633 @atom:633_b086_a086_d086_i086 } + replace{ @atom:634 @atom:634_b086_a086_d086_i086 } + replace{ @atom:635 @atom:635_b086_a086_d086_i086 } + replace{ @atom:636 @atom:636_b086_a086_d086_i086 } + replace{ @atom:637 @atom:637_b016_a016_d016_i016 } + replace{ @atom:638 @atom:638_b092_a092_d092_i092 } + replace{ @atom:639 @atom:639_b093_a093_d093_i093 } + replace{ @atom:640 @atom:640_b094_a094_d094_i094 } + replace{ @atom:641 @atom:641_b095_a095_d095_i095 } + replace{ @atom:642 @atom:642_b013_a013_d013_i013 } + replace{ @atom:643 @atom:643_b046_a046_d046_i046 } + replace{ @atom:644 @atom:644_b096_a096_d096_i096 } + replace{ @atom:645 @atom:645_b097_a097_d097_i097 } + replace{ @atom:646 @atom:646_b098_a098_d098_i098 } + replace{ @atom:647 @atom:647_b099_a099_d099_i099 } replace{ @atom:648 @atom:648_b100_a100_d100_i100 } - replace{ @atom:649 @atom:649_b47_a47_d47_i47 } - replace{ @atom:650 @atom:650_b21_a21_d21_i21 } - replace{ @atom:651 @atom:651_b46_a46_d46_i46 } - replace{ @atom:652 @atom:652_b91_a91_d91_i91 } - replace{ @atom:653 @atom:653_b91_a91_d91_i91 } - replace{ @atom:654 @atom:654_b91_a91_d91_i91 } - replace{ @atom:655 @atom:655_b48_a48_d48_i48 } - replace{ @atom:656 @atom:656_b49_a49_d49_i49 } - replace{ @atom:657 @atom:657_b48_a48_d48_i48 } - replace{ @atom:658 @atom:658_b49_a49_d49_i49 } - replace{ @atom:659 @atom:659_b48_a48_d48_i48 } - replace{ @atom:660 @atom:660_b1_a1_d1_i1 } - replace{ @atom:661 @atom:661_b48_a48_d48_i48 } - replace{ @atom:662 @atom:662_b1_a1_d1_i1 } - replace{ @atom:663 @atom:663_b65_a65_d65_i65 } - replace{ @atom:664 @atom:664_b2_a2_d2_i2 } - replace{ @atom:665 @atom:665_b48_a48_d48_i48 } - replace{ @atom:666 @atom:666_b13_a13_d13_i13 } - replace{ @atom:667 @atom:667_b1_a1_d1_i1 } - replace{ @atom:668 @atom:668_b48_a48_d48_i48 } - replace{ @atom:669 @atom:669_b1_a1_d1_i1 } - replace{ @atom:670 @atom:670_b48_a48_d48_i48 } - replace{ @atom:671 @atom:671_b65_a65_d65_i65 } - replace{ @atom:672 @atom:672_b48_a48_d48_i48 } - replace{ @atom:673 @atom:673_b66_a66_d66_i66 } - replace{ @atom:674 @atom:674_b91_a91_d91_i91 } - replace{ @atom:675 @atom:675_b15_a15_d15_i15 } - replace{ @atom:676 @atom:676_b48_a48_d48_i48 } - replace{ @atom:677 @atom:677_b48_a48_d48_i48 } - replace{ @atom:678 @atom:678_b48_a48_d48_i48 } - replace{ @atom:679 @atom:679_b48_a48_d48_i48 } - replace{ @atom:680 @atom:680_b48_a48_d48_i48 } - replace{ @atom:681 @atom:681_b49_a49_d49_i49 } - replace{ @atom:682 @atom:682_b49_a49_d49_i49 } - replace{ @atom:683 @atom:683_b48_a48_d48_i48 } - replace{ @atom:684 @atom:684_b55_a55_d55_i55 } - replace{ @atom:685 @atom:685_b45_a45_d45_i45 } - replace{ @atom:686 @atom:686_b45_a45_d45_i45 } - replace{ @atom:687 @atom:687_b49_a49_d49_i49 } - replace{ @atom:688 @atom:688_b13_a13_d13_i13 } - replace{ @atom:689 @atom:689_b13_a13_d13_i13 } + replace{ @atom:649 @atom:649_b047_a047_d047_i047 } + replace{ @atom:650 @atom:650_b021_a021_d021_i021 } + replace{ @atom:651 @atom:651_b046_a046_d046_i046 } + replace{ @atom:652 @atom:652_b091_a091_d091_i091 } + replace{ @atom:653 @atom:653_b091_a091_d091_i091 } + replace{ @atom:654 @atom:654_b091_a091_d091_i091 } + replace{ @atom:655 @atom:655_b048_a048_d048_i048 } + replace{ @atom:656 @atom:656_b049_a049_d049_i049 } + replace{ @atom:657 @atom:657_b048_a048_d048_i048 } + replace{ @atom:658 @atom:658_b049_a049_d049_i049 } + replace{ @atom:659 @atom:659_b048_a048_d048_i048 } + replace{ @atom:660 @atom:660_b001_a001_d001_i001 } + replace{ @atom:661 @atom:661_b048_a048_d048_i048 } + replace{ @atom:662 @atom:662_b001_a001_d001_i001 } + replace{ @atom:663 @atom:663_b065_a065_d065_i065 } + replace{ @atom:664 @atom:664_b002_a002_d002_i002 } + replace{ @atom:665 @atom:665_b048_a048_d048_i048 } + replace{ @atom:666 @atom:666_b013_a013_d013_i013 } + replace{ @atom:667 @atom:667_b001_a001_d001_i001 } + replace{ @atom:668 @atom:668_b048_a048_d048_i048 } + replace{ @atom:669 @atom:669_b001_a001_d001_i001 } + replace{ @atom:670 @atom:670_b048_a048_d048_i048 } + replace{ @atom:671 @atom:671_b065_a065_d065_i065 } + replace{ @atom:672 @atom:672_b048_a048_d048_i048 } + replace{ @atom:673 @atom:673_b066_a066_d066_i066 } + replace{ @atom:674 @atom:674_b091_a091_d091_i091 } + replace{ @atom:675 @atom:675_b015_a015_d015_i015 } + replace{ @atom:676 @atom:676_b048_a048_d048_i048 } + replace{ @atom:677 @atom:677_b048_a048_d048_i048 } + replace{ @atom:678 @atom:678_b048_a048_d048_i048 } + replace{ @atom:679 @atom:679_b048_a048_d048_i048 } + replace{ @atom:680 @atom:680_b048_a048_d048_i048 } + replace{ @atom:681 @atom:681_b049_a049_d049_i049 } + replace{ @atom:682 @atom:682_b049_a049_d049_i049 } + replace{ @atom:683 @atom:683_b048_a048_d048_i048 } + replace{ @atom:684 @atom:684_b055_a055_d055_i055 } + replace{ @atom:685 @atom:685_b045_a045_d045_i045 } + replace{ @atom:686 @atom:686_b045_a045_d045_i045 } + replace{ @atom:687 @atom:687_b049_a049_d049_i049 } + replace{ @atom:688 @atom:688_b013_a013_d013_i013 } + replace{ @atom:689 @atom:689_b013_a013_d013_i013 } replace{ @atom:690 @atom:690_b101_a101_d101_i101 } - replace{ @atom:691 @atom:691_b56_a56_d56_i56 } + replace{ @atom:691 @atom:691_b056_a056_d056_i056 } replace{ @atom:692 @atom:692_b101_a101_d101_i101 } - replace{ @atom:693 @atom:693_b48_a48_d48_i48 } - replace{ @atom:694 @atom:694_b18_a18_d18_i18 } - replace{ @atom:695 @atom:695_b19_a19_d19_i19 } - replace{ @atom:696 @atom:696_b13_a13_d13_i13 } - replace{ @atom:697 @atom:697_b13_a13_d13_i13 } - replace{ @atom:698 @atom:698_b13_a13_d13_i13 } - replace{ @atom:699 @atom:699_b13_a13_d13_i13 } - replace{ @atom:700 @atom:700_b46_a46_d46_i46 } + replace{ @atom:693 @atom:693_b048_a048_d048_i048 } + replace{ @atom:694 @atom:694_b018_a018_d018_i018 } + replace{ @atom:695 @atom:695_b019_a019_d019_i019 } + replace{ @atom:696 @atom:696_b013_a013_d013_i013 } + replace{ @atom:697 @atom:697_b013_a013_d013_i013 } + replace{ @atom:698 @atom:698_b013_a013_d013_i013 } + replace{ @atom:699 @atom:699_b013_a013_d013_i013 } + replace{ @atom:700 @atom:700_b046_a046_d046_i046 } replace{ @atom:701 @atom:701_b102_a102_d102_i102 } replace{ @atom:702 @atom:702_b103_a103_d103_i103 } - replace{ @atom:703 @atom:703_b13_a13_d13_i13 } - replace{ @atom:704 @atom:704_b46_a46_d46_i46 } - replace{ @atom:705 @atom:705_b13_a13_d13_i13 } - replace{ @atom:706 @atom:706_b13_a13_d13_i13 } - replace{ @atom:707 @atom:707_b13_a13_d13_i13 } + replace{ @atom:703 @atom:703_b013_a013_d013_i013 } + replace{ @atom:704 @atom:704_b046_a046_d046_i046 } + replace{ @atom:705 @atom:705_b013_a013_d013_i013 } + replace{ @atom:706 @atom:706_b013_a013_d013_i013 } + replace{ @atom:707 @atom:707_b013_a013_d013_i013 } replace{ @atom:708 @atom:708_b102_a102_d102_i102 } - replace{ @atom:709 @atom:709_b48_a48_d48_i48 } - replace{ @atom:710 @atom:710_b13_a13_d13_i13 } - replace{ @atom:711 @atom:711_b56_a56_d56_i56 } - replace{ @atom:712 @atom:712_b4_a4_d4_i4 } - replace{ @atom:713 @atom:713_b3_a3_d3_i3 } - replace{ @atom:714 @atom:714_b20_a20_d20_i20 } - replace{ @atom:715 @atom:715_b13_a13_d13_i13 } - replace{ @atom:716 @atom:716_b13_a13_d13_i13 } - replace{ @atom:717 @atom:717_b13_a13_d13_i13 } - replace{ @atom:718 @atom:718_b46_a46_d46_i46 } - replace{ @atom:719 @atom:719_b46_a46_d46_i46 } - replace{ @atom:720 @atom:720_b46_a46_d46_i46 } - replace{ @atom:721 @atom:721_b20_a20_d20_i20 } + replace{ @atom:709 @atom:709_b048_a048_d048_i048 } + replace{ @atom:710 @atom:710_b013_a013_d013_i013 } + replace{ @atom:711 @atom:711_b056_a056_d056_i056 } + replace{ @atom:712 @atom:712_b004_a004_d004_i004 } + replace{ @atom:713 @atom:713_b003_a003_d003_i003 } + replace{ @atom:714 @atom:714_b020_a020_d020_i020 } + replace{ @atom:715 @atom:715_b013_a013_d013_i013 } + replace{ @atom:716 @atom:716_b013_a013_d013_i013 } + replace{ @atom:717 @atom:717_b013_a013_d013_i013 } + replace{ @atom:718 @atom:718_b046_a046_d046_i046 } + replace{ @atom:719 @atom:719_b046_a046_d046_i046 } + replace{ @atom:720 @atom:720_b046_a046_d046_i046 } + replace{ @atom:721 @atom:721_b020_a020_d020_i020 } replace{ @atom:722 @atom:722_b104_a104_d104_i104 } - replace{ @atom:723 @atom:723_b13_a13_d13_i13 } - replace{ @atom:724 @atom:724_b13_a13_d13_i13 } - replace{ @atom:725 @atom:725_b46_a46_d46_i46 } - replace{ @atom:726 @atom:726_b64_a64_d64_i64 } - replace{ @atom:727 @atom:727_b1_a1_d1_i1 } - replace{ @atom:728 @atom:728_b24_a24_d24_i24 } - replace{ @atom:729 @atom:729_b4_a4_d4_i4 } - replace{ @atom:730 @atom:730_b44_a44_d44_i44 } - replace{ @atom:731 @atom:731_b44_a44_d44_i44 } - replace{ @atom:732 @atom:732_b44_a44_d44_i44 } - replace{ @atom:733 @atom:733_b13_a13_d13_i13 } - replace{ @atom:734 @atom:734_b13_a13_d13_i13 } - replace{ @atom:735 @atom:735_b13_a13_d13_i13 } - replace{ @atom:736 @atom:736_b13_a13_d13_i13 } - replace{ @atom:737 @atom:737_b13_a13_d13_i13 } - replace{ @atom:738 @atom:738_b13_a13_d13_i13 } - replace{ @atom:739 @atom:739_b45_a45_d45_i45 } - replace{ @atom:740 @atom:740_b45_a45_d45_i45 } - replace{ @atom:741 @atom:741_b46_a46_d46_i46 } - replace{ @atom:742 @atom:742_b13_a13_d13_i13 } - replace{ @atom:743 @atom:743_b13_a13_d13_i13 } - replace{ @atom:744 @atom:744_b13_a13_d13_i13 } - replace{ @atom:745 @atom:745_b13_a13_d13_i13 } - replace{ @atom:746 @atom:746_b48_a48_d48_i48 } - replace{ @atom:747 @atom:747_b48_a48_d48_i48 } - replace{ @atom:748 @atom:748_b48_a48_d48_i48 } - replace{ @atom:749 @atom:749_b13_a13_d13_i13 } - replace{ @atom:750 @atom:750_b13_a13_d13_i13 } - replace{ @atom:751 @atom:751_b13_a13_d13_i13 } - replace{ @atom:752 @atom:752_b13_a13_d13_i13 } - replace{ @atom:753 @atom:753_b13_a13_d13_i13 } - replace{ @atom:754 @atom:754_b13_a13_d13_i13 } - replace{ @atom:755 @atom:755_b19_a19_d19_i19 } - replace{ @atom:756 @atom:756_b46_a46_d46_i46 } - replace{ @atom:757 @atom:757_b19_a19_d19_i19 } - replace{ @atom:758 @atom:758_b19_a19_d19_i19 } - replace{ @atom:759 @atom:759_b19_a19_d19_i19 } - replace{ @atom:760 @atom:760_b46_a46_d46_i46 } - replace{ @atom:761 @atom:761_b51_a51_d51_i51 } - replace{ @atom:762 @atom:762_b51_a51_d51_i51 } - replace{ @atom:763 @atom:763_b51_a51_d51_i51 } - replace{ @atom:764 @atom:764_b5_a5_d5_i5 } - replace{ @atom:765 @atom:765_b7_a7_d7_i7 } + replace{ @atom:723 @atom:723_b013_a013_d013_i013 } + replace{ @atom:724 @atom:724_b013_a013_d013_i013 } + replace{ @atom:725 @atom:725_b046_a046_d046_i046 } + replace{ @atom:726 @atom:726_b064_a064_d064_i064 } + replace{ @atom:727 @atom:727_b001_a001_d001_i001 } + replace{ @atom:728 @atom:728_b024_a024_d024_i024 } + replace{ @atom:729 @atom:729_b004_a004_d004_i004 } + replace{ @atom:730 @atom:730_b044_a044_d044_i044 } + replace{ @atom:731 @atom:731_b044_a044_d044_i044 } + replace{ @atom:732 @atom:732_b044_a044_d044_i044 } + replace{ @atom:733 @atom:733_b013_a013_d013_i013 } + replace{ @atom:734 @atom:734_b013_a013_d013_i013 } + replace{ @atom:735 @atom:735_b013_a013_d013_i013 } + replace{ @atom:736 @atom:736_b013_a013_d013_i013 } + replace{ @atom:737 @atom:737_b013_a013_d013_i013 } + replace{ @atom:738 @atom:738_b013_a013_d013_i013 } + replace{ @atom:739 @atom:739_b045_a045_d045_i045 } + replace{ @atom:740 @atom:740_b045_a045_d045_i045 } + replace{ @atom:741 @atom:741_b046_a046_d046_i046 } + replace{ @atom:742 @atom:742_b013_a013_d013_i013 } + replace{ @atom:743 @atom:743_b013_a013_d013_i013 } + replace{ @atom:744 @atom:744_b013_a013_d013_i013 } + replace{ @atom:745 @atom:745_b013_a013_d013_i013 } + replace{ @atom:746 @atom:746_b048_a048_d048_i048 } + replace{ @atom:747 @atom:747_b048_a048_d048_i048 } + replace{ @atom:748 @atom:748_b048_a048_d048_i048 } + replace{ @atom:749 @atom:749_b013_a013_d013_i013 } + replace{ @atom:750 @atom:750_b013_a013_d013_i013 } + replace{ @atom:751 @atom:751_b013_a013_d013_i013 } + replace{ @atom:752 @atom:752_b013_a013_d013_i013 } + replace{ @atom:753 @atom:753_b013_a013_d013_i013 } + replace{ @atom:754 @atom:754_b013_a013_d013_i013 } + replace{ @atom:755 @atom:755_b019_a019_d019_i019 } + replace{ @atom:756 @atom:756_b046_a046_d046_i046 } + replace{ @atom:757 @atom:757_b019_a019_d019_i019 } + replace{ @atom:758 @atom:758_b019_a019_d019_i019 } + replace{ @atom:759 @atom:759_b019_a019_d019_i019 } + replace{ @atom:760 @atom:760_b046_a046_d046_i046 } + replace{ @atom:761 @atom:761_b051_a051_d051_i051 } + replace{ @atom:762 @atom:762_b051_a051_d051_i051 } + replace{ @atom:763 @atom:763_b051_a051_d051_i051 } + replace{ @atom:764 @atom:764_b005_a005_d005_i005 } + replace{ @atom:765 @atom:765_b007_a007_d007_i007 } replace{ @atom:766 @atom:766_b105_a105_d105_i105 } replace{ @atom:767 @atom:767_b105_a105_d105_i105 } replace{ @atom:768 @atom:768_b105_a105_d105_i105 } - replace{ @atom:769 @atom:769_b19_a19_d19_i19 } - replace{ @atom:770 @atom:770_b53_a53_d53_i53 } - replace{ @atom:771 @atom:771_b54_a54_d54_i54 } - replace{ @atom:772 @atom:772_b13_a13_d13_i13 } - replace{ @atom:773 @atom:773_b13_a13_d13_i13 } - replace{ @atom:774 @atom:774_b13_a13_d13_i13 } - replace{ @atom:775 @atom:775_b13_a13_d13_i13 } - replace{ @atom:776 @atom:776_b84_a84_d84_i84 } - replace{ @atom:777 @atom:777_b87_a87_d87_i87 } - replace{ @atom:778 @atom:778_b86_a86_d86_i86 } - replace{ @atom:779 @atom:779_b86_a86_d86_i86 } - replace{ @atom:780 @atom:780_b46_a46_d46_i46 } - replace{ @atom:781 @atom:781_b13_a13_d13_i13 } - replace{ @atom:782 @atom:782_b3_a3_d3_i3 } - replace{ @atom:783 @atom:783_b53_a53_d53_i53 } - replace{ @atom:784 @atom:784_b52_a52_d52_i52 } - replace{ @atom:785 @atom:785_b54_a54_d54_i54 } - replace{ @atom:786 @atom:786_b1_a1_d1_i1 } - replace{ @atom:787 @atom:787_b13_a13_d13_i13 } - replace{ @atom:788 @atom:788_b46_a46_d46_i46 } - replace{ @atom:789 @atom:789_b13_a13_d13_i13 } - replace{ @atom:790 @atom:790_b13_a13_d13_i13 } - replace{ @atom:791 @atom:791_b13_a13_d13_i13 } - replace{ @atom:792 @atom:792_b13_a13_d13_i13 } - replace{ @atom:793 @atom:793_b13_a13_d13_i13 } - replace{ @atom:794 @atom:794_b13_a13_d13_i13 } - replace{ @atom:795 @atom:795_b1_a1_d1_i1 } - replace{ @atom:796 @atom:796_b13_a13_d13_i13 } - replace{ @atom:797 @atom:797_b46_a46_d46_i46 } - replace{ @atom:798 @atom:798_b13_a13_d13_i13 } - replace{ @atom:799 @atom:799_b13_a13_d13_i13 } - replace{ @atom:800 @atom:800_b21_a21_d21_i21 } - replace{ @atom:801 @atom:801_b13_a13_d13_i13 } - replace{ @atom:802 @atom:802_b46_a46_d46_i46 } - replace{ @atom:803 @atom:803_b13_a13_d13_i13 } - replace{ @atom:804 @atom:804_b13_a13_d13_i13 } - replace{ @atom:805 @atom:805_b65_a65_d65_i65 } - replace{ @atom:806 @atom:806_b13_a13_d13_i13 } - replace{ @atom:807 @atom:807_b46_a46_d46_i46 } - replace{ @atom:808 @atom:808_b13_a13_d13_i13 } - replace{ @atom:809 @atom:809_b13_a13_d13_i13 } - replace{ @atom:810 @atom:810_b1_a1_d1_i1 } - replace{ @atom:811 @atom:811_b21_a21_d21_i21 } - replace{ @atom:812 @atom:812_b65_a65_d65_i65 } - replace{ @atom:813 @atom:813_b48_a48_d48_i48 } - replace{ @atom:814 @atom:814_b20_a20_d20_i20 } - replace{ @atom:815 @atom:815_b13_a13_d13_i13 } - replace{ @atom:816 @atom:816_b1_a1_d1_i1 } - replace{ @atom:817 @atom:817_b24_a24_d24_i24 } - replace{ @atom:818 @atom:818_b48_a48_d48_i48 } - replace{ @atom:819 @atom:819_b13_a13_d13_i13 } - replace{ @atom:820 @atom:820_b3_a3_d3_i3 } - replace{ @atom:821 @atom:821_b3_a3_d3_i3 } - replace{ @atom:822 @atom:822_b4_a4_d4_i4 } - replace{ @atom:823 @atom:823_b24_a24_d24_i24 } - replace{ @atom:824 @atom:824_b45_a45_d45_i45 } - replace{ @atom:825 @atom:825_b5_a5_d5_i5 } - replace{ @atom:826 @atom:826_b7_a7_d7_i7 } - replace{ @atom:827 @atom:827_b13_a13_d13_i13 } - replace{ @atom:828 @atom:828_b13_a13_d13_i13 } - replace{ @atom:829 @atom:829_b86_a86_d86_i86 } - replace{ @atom:830 @atom:830_b86_a86_d86_i86 } - replace{ @atom:831 @atom:831_b86_a86_d86_i86 } - replace{ @atom:832 @atom:832_b86_a86_d86_i86 } - replace{ @atom:833 @atom:833_b48_a48_d48_i48 } + replace{ @atom:769 @atom:769_b019_a019_d019_i019 } + replace{ @atom:770 @atom:770_b053_a053_d053_i053 } + replace{ @atom:771 @atom:771_b054_a054_d054_i054 } + replace{ @atom:772 @atom:772_b013_a013_d013_i013 } + replace{ @atom:773 @atom:773_b013_a013_d013_i013 } + replace{ @atom:774 @atom:774_b013_a013_d013_i013 } + replace{ @atom:775 @atom:775_b013_a013_d013_i013 } + replace{ @atom:776 @atom:776_b084_a084_d084_i084 } + replace{ @atom:777 @atom:777_b087_a087_d087_i087 } + replace{ @atom:778 @atom:778_b086_a086_d086_i086 } + replace{ @atom:779 @atom:779_b086_a086_d086_i086 } + replace{ @atom:780 @atom:780_b046_a046_d046_i046 } + replace{ @atom:781 @atom:781_b013_a013_d013_i013 } + replace{ @atom:782 @atom:782_b003_a003_d003_i003 } + replace{ @atom:783 @atom:783_b053_a053_d053_i053 } + replace{ @atom:784 @atom:784_b052_a052_d052_i052 } + replace{ @atom:785 @atom:785_b054_a054_d054_i054 } + replace{ @atom:786 @atom:786_b001_a001_d001_i001 } + replace{ @atom:787 @atom:787_b013_a013_d013_i013 } + replace{ @atom:788 @atom:788_b046_a046_d046_i046 } + replace{ @atom:789 @atom:789_b013_a013_d013_i013 } + replace{ @atom:790 @atom:790_b013_a013_d013_i013 } + replace{ @atom:791 @atom:791_b013_a013_d013_i013 } + replace{ @atom:792 @atom:792_b013_a013_d013_i013 } + replace{ @atom:793 @atom:793_b013_a013_d013_i013 } + replace{ @atom:794 @atom:794_b013_a013_d013_i013 } + replace{ @atom:795 @atom:795_b001_a001_d001_i001 } + replace{ @atom:796 @atom:796_b013_a013_d013_i013 } + replace{ @atom:797 @atom:797_b046_a046_d046_i046 } + replace{ @atom:798 @atom:798_b013_a013_d013_i013 } + replace{ @atom:799 @atom:799_b013_a013_d013_i013 } + replace{ @atom:800 @atom:800_b021_a021_d021_i021 } + replace{ @atom:801 @atom:801_b013_a013_d013_i013 } + replace{ @atom:802 @atom:802_b046_a046_d046_i046 } + replace{ @atom:803 @atom:803_b013_a013_d013_i013 } + replace{ @atom:804 @atom:804_b013_a013_d013_i013 } + replace{ @atom:805 @atom:805_b065_a065_d065_i065 } + replace{ @atom:806 @atom:806_b013_a013_d013_i013 } + replace{ @atom:807 @atom:807_b046_a046_d046_i046 } + replace{ @atom:808 @atom:808_b013_a013_d013_i013 } + replace{ @atom:809 @atom:809_b013_a013_d013_i013 } + replace{ @atom:810 @atom:810_b001_a001_d001_i001 } + replace{ @atom:811 @atom:811_b021_a021_d021_i021 } + replace{ @atom:812 @atom:812_b065_a065_d065_i065 } + replace{ @atom:813 @atom:813_b048_a048_d048_i048 } + replace{ @atom:814 @atom:814_b020_a020_d020_i020 } + replace{ @atom:815 @atom:815_b013_a013_d013_i013 } + replace{ @atom:816 @atom:816_b001_a001_d001_i001 } + replace{ @atom:817 @atom:817_b024_a024_d024_i024 } + replace{ @atom:818 @atom:818_b048_a048_d048_i048 } + replace{ @atom:819 @atom:819_b013_a013_d013_i013 } + replace{ @atom:820 @atom:820_b003_a003_d003_i003 } + replace{ @atom:821 @atom:821_b003_a003_d003_i003 } + replace{ @atom:822 @atom:822_b004_a004_d004_i004 } + replace{ @atom:823 @atom:823_b024_a024_d024_i024 } + replace{ @atom:824 @atom:824_b045_a045_d045_i045 } + replace{ @atom:825 @atom:825_b005_a005_d005_i005 } + replace{ @atom:826 @atom:826_b007_a007_d007_i007 } + replace{ @atom:827 @atom:827_b013_a013_d013_i013 } + replace{ @atom:828 @atom:828_b013_a013_d013_i013 } + replace{ @atom:829 @atom:829_b086_a086_d086_i086 } + replace{ @atom:830 @atom:830_b086_a086_d086_i086 } + replace{ @atom:831 @atom:831_b086_a086_d086_i086 } + replace{ @atom:832 @atom:832_b086_a086_d086_i086 } + replace{ @atom:833 @atom:833_b048_a048_d048_i048 } replace{ @atom:834 @atom:834_b106_a106_d106_i106 } - replace{ @atom:835 @atom:835_b13_a13_d13_i13 } - replace{ @atom:836 @atom:836_b13_a13_d13_i13 } - replace{ @atom:837 @atom:837_b13_a13_d13_i13 } - replace{ @atom:838 @atom:838_b66_a66_d66_i66 } - replace{ @atom:839 @atom:839_b46_a46_d46_i46 } - replace{ @atom:840 @atom:840_b24_a24_d24_i24 } - replace{ @atom:841 @atom:841_b48_a48_d48_i48 } - replace{ @atom:842 @atom:842_b48_a48_d48_i48 } - replace{ @atom:843 @atom:843_b24_a24_d24_i24 } - replace{ @atom:844 @atom:844_b48_a48_d48_i48 } - replace{ @atom:845 @atom:845_b3_a3_d3_i3 } - replace{ @atom:846 @atom:846_b4_a4_d4_i4 } + replace{ @atom:835 @atom:835_b013_a013_d013_i013 } + replace{ @atom:836 @atom:836_b013_a013_d013_i013 } + replace{ @atom:837 @atom:837_b013_a013_d013_i013 } + replace{ @atom:838 @atom:838_b066_a066_d066_i066 } + replace{ @atom:839 @atom:839_b046_a046_d046_i046 } + replace{ @atom:840 @atom:840_b024_a024_d024_i024 } + replace{ @atom:841 @atom:841_b048_a048_d048_i048 } + replace{ @atom:842 @atom:842_b048_a048_d048_i048 } + replace{ @atom:843 @atom:843_b024_a024_d024_i024 } + replace{ @atom:844 @atom:844_b048_a048_d048_i048 } + replace{ @atom:845 @atom:845_b003_a003_d003_i003 } + replace{ @atom:846 @atom:846_b004_a004_d004_i004 } replace{ @atom:847 @atom:847_b107_a107_d107_i107 } - replace{ @atom:848 @atom:848_b13_a13_d13_i13 } - replace{ @atom:849 @atom:849_b13_a13_d13_i13 } - replace{ @atom:850 @atom:850_b13_a13_d13_i13 } - replace{ @atom:851 @atom:851_b13_a13_d13_i13 } - replace{ @atom:852 @atom:852_b46_a46_d46_i46 } - replace{ @atom:853 @atom:853_b3_a3_d3_i3 } - replace{ @atom:854 @atom:854_b4_a4_d4_i4 } - replace{ @atom:855 @atom:855_b46_a46_d46_i46 } - replace{ @atom:856 @atom:856_b13_a13_d13_i13 } - replace{ @atom:857 @atom:857_b13_a13_d13_i13 } - replace{ @atom:858 @atom:858_b13_a13_d13_i13 } - replace{ @atom:859 @atom:859_b13_a13_d13_i13 } - replace{ @atom:860 @atom:860_b13_a13_d13_i13 } - replace{ @atom:861 @atom:861_b13_a13_d13_i13 } - replace{ @atom:862 @atom:862_b13_a13_d13_i13 } - replace{ @atom:863 @atom:863_b13_a13_d13_i13 } - replace{ @atom:864 @atom:864_b13_a13_d13_i13 } - replace{ @atom:865 @atom:865_b13_a13_d13_i13 } + replace{ @atom:848 @atom:848_b013_a013_d013_i013 } + replace{ @atom:849 @atom:849_b013_a013_d013_i013 } + replace{ @atom:850 @atom:850_b013_a013_d013_i013 } + replace{ @atom:851 @atom:851_b013_a013_d013_i013 } + replace{ @atom:852 @atom:852_b046_a046_d046_i046 } + replace{ @atom:853 @atom:853_b003_a003_d003_i003 } + replace{ @atom:854 @atom:854_b004_a004_d004_i004 } + replace{ @atom:855 @atom:855_b046_a046_d046_i046 } + replace{ @atom:856 @atom:856_b013_a013_d013_i013 } + replace{ @atom:857 @atom:857_b013_a013_d013_i013 } + replace{ @atom:858 @atom:858_b013_a013_d013_i013 } + replace{ @atom:859 @atom:859_b013_a013_d013_i013 } + replace{ @atom:860 @atom:860_b013_a013_d013_i013 } + replace{ @atom:861 @atom:861_b013_a013_d013_i013 } + replace{ @atom:862 @atom:862_b013_a013_d013_i013 } + replace{ @atom:863 @atom:863_b013_a013_d013_i013 } + replace{ @atom:864 @atom:864_b013_a013_d013_i013 } + replace{ @atom:865 @atom:865_b013_a013_d013_i013 } replace{ @atom:866 @atom:866_b108_a108_d108_i108 } replace{ @atom:867 @atom:867_b108_a108_d108_i108 } replace{ @atom:868 @atom:868_b108_a108_d108_i108 } replace{ @atom:869 @atom:869_b108_a108_d108_i108 } - replace{ @atom:870 @atom:870_b45_a45_d45_i45 } - replace{ @atom:871 @atom:871_b13_a13_d13_i13 } - replace{ @atom:872 @atom:872_b13_a13_d13_i13 } - replace{ @atom:873 @atom:873_b13_a13_d13_i13 } - replace{ @atom:874 @atom:874_b13_a13_d13_i13 } - replace{ @atom:875 @atom:875_b1_a1_d1_i1 } - replace{ @atom:876 @atom:876_b21_a21_d21_i21 } - replace{ @atom:877 @atom:877_b65_a65_d65_i65 } - replace{ @atom:878 @atom:878_b66_a66_d66_i66 } - replace{ @atom:879 @atom:879_b68_a68_d68_i68 } - replace{ @atom:880 @atom:880_b69_a69_d69_i69 } - replace{ @atom:881 @atom:881_b70_a70_d70_i70 } - replace{ @atom:882 @atom:882_b71_a71_d71_i71 } - replace{ @atom:883 @atom:883_b72_a72_d72_i72 } - replace{ @atom:884 @atom:884_b73_a73_d73_i73 } - replace{ @atom:885 @atom:885_b74_a74_d74_i74 } - replace{ @atom:886 @atom:886_b75_a75_d75_i75 } - replace{ @atom:887 @atom:887_b76_a76_d76_i76 } - replace{ @atom:888 @atom:888_b13_a13_d13_i13 } - replace{ @atom:889 @atom:889_b13_a13_d13_i13 } - replace{ @atom:890 @atom:890_b13_a13_d13_i13 } - replace{ @atom:891 @atom:891_b13_a13_d13_i13 } - replace{ @atom:892 @atom:892_b46_a46_d46_i46 } - replace{ @atom:893 @atom:893_b53_a53_d53_i53 } - replace{ @atom:894 @atom:894_b48_a48_d48_i48 } - replace{ @atom:895 @atom:895_b53_a53_d53_i53 } - replace{ @atom:896 @atom:896_b48_a48_d48_i48 } + replace{ @atom:870 @atom:870_b045_a045_d045_i045 } + replace{ @atom:871 @atom:871_b013_a013_d013_i013 } + replace{ @atom:872 @atom:872_b013_a013_d013_i013 } + replace{ @atom:873 @atom:873_b013_a013_d013_i013 } + replace{ @atom:874 @atom:874_b013_a013_d013_i013 } + replace{ @atom:875 @atom:875_b001_a001_d001_i001 } + replace{ @atom:876 @atom:876_b021_a021_d021_i021 } + replace{ @atom:877 @atom:877_b065_a065_d065_i065 } + replace{ @atom:878 @atom:878_b066_a066_d066_i066 } + replace{ @atom:879 @atom:879_b068_a068_d068_i068 } + replace{ @atom:880 @atom:880_b069_a069_d069_i069 } + replace{ @atom:881 @atom:881_b070_a070_d070_i070 } + replace{ @atom:882 @atom:882_b071_a071_d071_i071 } + replace{ @atom:883 @atom:883_b072_a072_d072_i072 } + replace{ @atom:884 @atom:884_b073_a073_d073_i073 } + replace{ @atom:885 @atom:885_b074_a074_d074_i074 } + replace{ @atom:886 @atom:886_b075_a075_d075_i075 } + replace{ @atom:887 @atom:887_b076_a076_d076_i076 } + replace{ @atom:888 @atom:888_b013_a013_d013_i013 } + replace{ @atom:889 @atom:889_b013_a013_d013_i013 } + replace{ @atom:890 @atom:890_b013_a013_d013_i013 } + replace{ @atom:891 @atom:891_b013_a013_d013_i013 } + replace{ @atom:892 @atom:892_b046_a046_d046_i046 } + replace{ @atom:893 @atom:893_b053_a053_d053_i053 } + replace{ @atom:894 @atom:894_b048_a048_d048_i048 } + replace{ @atom:895 @atom:895_b053_a053_d053_i053 } + replace{ @atom:896 @atom:896_b048_a048_d048_i048 } replace{ @atom:897 @atom:897_b109_a109_d109_i109 } replace{ @atom:898 @atom:898_b109_a109_d109_i109 } - replace{ @atom:899 @atom:899_b46_a46_d46_i46 } - replace{ @atom:900 @atom:900_b47_a47_d47_i47 } - replace{ @atom:901 @atom:901_b47_a47_d47_i47 } - replace{ @atom:902 @atom:902_b47_a47_d47_i47 } + replace{ @atom:899 @atom:899_b046_a046_d046_i046 } + replace{ @atom:900 @atom:900_b047_a047_d047_i047 } + replace{ @atom:901 @atom:901_b047_a047_d047_i047 } + replace{ @atom:902 @atom:902_b047_a047_d047_i047 } replace{ @atom:903 @atom:903_b110_a110_d110_i110 } replace{ @atom:904 @atom:904_b110_a110_d110_i110 } - replace{ @atom:905 @atom:905_b4_a4_d4_i4 } - replace{ @atom:906 @atom:906_b13_a13_d13_i13 } + replace{ @atom:905 @atom:905_b004_a004_d004_i004 } + replace{ @atom:906 @atom:906_b013_a013_d013_i013 } @@ -2773,915 +2786,915 @@ OPLSAA { # --------------- Non-Bonded interactions: --------------------- # http://lammps.sandia.gov/doc/pair_lj.html # Syntax: - # pair_coeff AtomType1 AtomType2 pair_style_name parameters... + # pair_coeff AtomType1 AtomType2 parameters... write_once("In Settings") { - pair_coeff @atom:1_b1_a1_d1_i1 @atom:1_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94 - pair_coeff @atom:2_b2_a2_d2_i2 @atom:2_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905 - pair_coeff @atom:3_b3_a3_d3_i3 @atom:3_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:4_b4_a4_d4_i4 @atom:4_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:5_b5_a5_d5_i5 @atom:5_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.0 - pair_coeff @atom:6_b6_a6_d6_i6 @atom:6_b6_a6_d6_i6 lj/cut/coul/long 0.16 3.91 - pair_coeff @atom:7_b7_a7_d7_i7 @atom:7_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:8_b8_a8_d8_i8 @atom:8_b8_a8_d8_i8 lj/cut/coul/long 0.294 3.73 - pair_coeff @atom:9_b6_a6_d6_i6 @atom:9_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775 - pair_coeff @atom:10_b6_a6_d6_i6 @atom:10_b6_a6_d6_i6 lj/cut/coul/long 0.175 3.905 - pair_coeff @atom:11_b6_a6_d6_i6 @atom:11_b6_a6_d6_i6 lj/cut/coul/long 0.16 3.91 - pair_coeff @atom:12_b6_a6_d6_i6 @atom:12_b6_a6_d6_i6 lj/cut/coul/long 0.145 3.96 - pair_coeff @atom:13_b2_a2_d2_i2 @atom:13_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905 - pair_coeff @atom:14_b9_a9_d9_i9 @atom:14_b9_a9_d9_i9 lj/cut/coul/long 0.14 3.85 - pair_coeff @atom:15_b10_a10_d10_i10 @atom:15_b10_a10_d10_i10 lj/cut/coul/long 0.08 3.85 - pair_coeff @atom:16_b11_a11_d11_i11 @atom:16_b11_a11_d11_i11 lj/cut/coul/long 0.115 3.8 - pair_coeff @atom:17_b12_a12_d12_i12 @atom:17_b12_a12_d12_i12 lj/cut/coul/long 0.11 3.75 - pair_coeff @atom:18_b13_a13_d13_i13 @atom:18_b13_a13_d13_i13 lj/cut/coul/long 0.05 3.8 - pair_coeff @atom:19_b14_a14_d14_i14 @atom:19_b14_a14_d14_i14 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:20_b5_a5_d5_i5 @atom:20_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 - pair_coeff @atom:21_b7_a7_d7_i7 @atom:21_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:22_b6_a6_d6_i6 @atom:22_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775 - pair_coeff @atom:23_b2_a2_d2_i2 @atom:23_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905 - pair_coeff @atom:24_b15_a15_d15_i15 @atom:24_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.7 - pair_coeff @atom:25_b15_a15_d15_i15 @atom:25_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:26_b16_a16_d16_i16 @atom:26_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:27_b16_a16_d16_i16 @atom:27_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:28_b17_a17_d17_i17 @atom:28_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:29_b17_a17_d17_i17 @atom:29_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:30_b6_a6_d6_i6 @atom:30_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775 - pair_coeff @atom:31_b2_a2_d2_i2 @atom:31_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905 - pair_coeff @atom:32_b6_a6_d6_i6 @atom:32_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8 - pair_coeff @atom:33_b2_a2_d2_i2 @atom:33_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8 - pair_coeff @atom:34_b6_a6_d6_i6 @atom:34_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8 - pair_coeff @atom:35_b2_a2_d2_i2 @atom:35_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8 - pair_coeff @atom:36_b18_a18_d18_i18 @atom:36_b18_a18_d18_i18 lj/cut/coul/long 0.17 3.2 - pair_coeff @atom:37_b19_a19_d19_i19 @atom:37_b19_a19_d19_i19 lj/cut/coul/long 0.15 3.65 - pair_coeff @atom:38_b6_a6_d6_i6 @atom:38_b6_a6_d6_i6 lj/cut/coul/long 0.207 3.775 - pair_coeff @atom:39_b10_a10_d10_i10 @atom:39_b10_a10_d10_i10 lj/cut/coul/long 0.08 3.85 - pair_coeff @atom:40_b13_a13_d13_i13 @atom:40_b13_a13_d13_i13 lj/cut/coul/long 0.05 3.8 - pair_coeff @atom:41_b20_a20_d20_i20 @atom:41_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0 - pair_coeff @atom:42_b6_a6_d6_i6 @atom:42_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8 - pair_coeff @atom:43_b2_a2_d2_i2 @atom:43_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8 - pair_coeff @atom:44_b2_a2_d2_i2 @atom:44_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.8 - pair_coeff @atom:45_b21_a21_d21_i21 @atom:45_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 - pair_coeff @atom:46_b10_a10_d10_i10 @atom:46_b10_a10_d10_i10 lj/cut/coul/long 0.08 3.8 - pair_coeff @atom:47_b21_a21_d21_i21 @atom:47_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.47 - pair_coeff @atom:48_b13_a13_d13_i13 @atom:48_b13_a13_d13_i13 lj/cut/coul/long 0.05 3.8 - pair_coeff @atom:49_b21_a21_d21_i21 @atom:49_b21_a21_d21_i21 lj/cut/coul/long 0.266 3.47 - pair_coeff @atom:50_b22_a22_d22_i22 @atom:50_b22_a22_d22_i22 lj/cut/coul/long 0.395 3.56 - pair_coeff @atom:51_b23_a23_d23_i23 @atom:51_b23_a23_d23_i23 lj/cut/coul/long 0.28 2.93 - pair_coeff @atom:52_b6_a6_d6_i6 @atom:52_b6_a6_d6_i6 lj/cut/coul/long 0.16 3.81 - pair_coeff @atom:53_b4_a4_d4_i4 @atom:53_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:54_b24_a24_d24_i24 @atom:54_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:55_b3_a3_d3_i3 @atom:55_b3_a3_d3_i3 lj/cut/coul/long 0.115 3.8 - pair_coeff @atom:56_b6_a6_d6_i6 @atom:56_b6_a6_d6_i6 lj/cut/coul/long 0.17 3.8 - pair_coeff @atom:57_b25_a25_d25_i25 @atom:57_b25_a25_d25_i25 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:58_b26_a26_d26_i26 @atom:58_b26_a26_d26_i26 lj/cut/coul/long 0.02 2.556 - pair_coeff @atom:59_b27_a27_d27_i27 @atom:59_b27_a27_d27_i27 lj/cut/coul/long 0.069 2.78 - pair_coeff @atom:60_b28_a28_d28_i28 @atom:60_b28_a28_d28_i28 lj/cut/coul/long 0.2339 3.401 - pair_coeff @atom:61_b29_a29_d29_i29 @atom:61_b29_a29_d29_i29 lj/cut/coul/long 0.317 3.624 - pair_coeff @atom:62_b30_a30_d30_i30 @atom:62_b30_a30_d30_i30 lj/cut/coul/long 0.433 3.935 - pair_coeff @atom:63_b31_a31_d31_i31 @atom:63_b31_a31_d31_i31 lj/cut/coul/long 0.1521 3.15061 - pair_coeff @atom:64_b32_a32_d32_i32 @atom:64_b32_a32_d32_i32 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:65_b31_a31_d31_i31 @atom:65_b31_a31_d31_i31 lj/cut/coul/long 0.155 3.15365 - pair_coeff @atom:66_b32_a32_d32_i32 @atom:66_b32_a32_d32_i32 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:67_b33_a33_d33_i33 @atom:67_b33_a33_d33_i33 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:68_b34_a34_d34_i34 @atom:68_b34_a34_d34_i34 lj/cut/coul/long 0.15 3.176 - pair_coeff @atom:69_b35_a35_d35_i35 @atom:69_b35_a35_d35_i35 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:70_b36_a36_d36_i36 @atom:70_b36_a36_d36_i36 lj/cut/coul/long 0.1 3.27 - pair_coeff @atom:71_b37_a37_d37_i37 @atom:71_b37_a37_d37_i37 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:72_b38_a38_d38_i38 @atom:72_b38_a38_d38_i38 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:73_b39_a39_d39_i39 @atom:73_b39_a39_d39_i39 lj/cut/coul/long 0.16 3.12 - pair_coeff @atom:74_b40_a40_d40_i40 @atom:74_b40_a40_d40_i40 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:75_b41_a41_d41_i41 @atom:75_b41_a41_d41_i41 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:76_b42_a42_d42_i42 @atom:76_b42_a42_d42_i42 lj/cut/coul/long 0.1554 3.16557 - pair_coeff @atom:77_b43_a43_d43_i43 @atom:77_b43_a43_d43_i43 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:78_b44_a44_d44_i44 @atom:78_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.42 - pair_coeff @atom:79_b45_a45_d45_i45 @atom:79_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:80_b13_a13_d13_i13 @atom:80_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:81_b13_a13_d13_i13 @atom:81_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:82_b13_a13_d13_i13 @atom:82_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:83_b13_a13_d13_i13 @atom:83_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:84_b13_a13_d13_i13 @atom:84_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:85_b46_a46_d46_i46 @atom:85_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:86_b47_a47_d47_i47 @atom:86_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:87_b47_a47_d47_i47 @atom:87_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:88_b47_a47_d47_i47 @atom:88_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:89_b46_a46_d46_i46 @atom:89_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:90_b48_a48_d48_i48 @atom:90_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:91_b49_a49_d49_i49 @atom:91_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:92_b48_a48_d48_i48 @atom:92_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:93_b13_a13_d13_i13 @atom:93_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:94_b13_a13_d13_i13 @atom:94_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:95_b50_a50_d50_i50 @atom:95_b50_a50_d50_i50 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:96_b5_a5_d5_i5 @atom:96_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.12 - pair_coeff @atom:97_b7_a7_d7_i7 @atom:97_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:98_b46_a46_d46_i46 @atom:98_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:99_b13_a13_d13_i13 @atom:99_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:100_b13_a13_d13_i13 @atom:100_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:101_b13_a13_d13_i13 @atom:101_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:102_b13_a13_d13_i13 @atom:102_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:103_b13_a13_d13_i13 @atom:103_b13_a13_d13_i13 lj/cut/coul/long 0.062 3.25 - pair_coeff @atom:104_b5_a5_d5_i5 @atom:104_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 - pair_coeff @atom:105_b7_a7_d7_i7 @atom:105_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:106_b1_a1_d1_i1 @atom:106_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94 - pair_coeff @atom:107_b46_a46_d46_i46 @atom:107_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:108_b48_a48_d48_i48 @atom:108_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:109_b5_a5_d5_i5 @atom:109_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 - pair_coeff @atom:110_b7_a7_d7_i7 @atom:110_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:111_b5_a5_d5_i5 @atom:111_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 - pair_coeff @atom:112_b7_a7_d7_i7 @atom:112_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:113_b5_a5_d5_i5 @atom:113_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 - pair_coeff @atom:114_b7_a7_d7_i7 @atom:114_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:115_b13_a13_d13_i13 @atom:115_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:116_b13_a13_d13_i13 @atom:116_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:117_b13_a13_d13_i13 @atom:117_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:118_b46_a46_d46_i46 @atom:118_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:119_b20_a20_d20_i20 @atom:119_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:120_b50_a50_d50_i50 @atom:120_b50_a50_d50_i50 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:121_b20_a20_d20_i20 @atom:121_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:122_b20_a20_d20_i20 @atom:122_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:123_b13_a13_d13_i13 @atom:123_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:124_b13_a13_d13_i13 @atom:124_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:125_b13_a13_d13_i13 @atom:125_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:126_b13_a13_d13_i13 @atom:126_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:127_b46_a46_d46_i46 @atom:127_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:128_b20_a20_d20_i20 @atom:128_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:129_b5_a5_d5_i5 @atom:129_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.07 - pair_coeff @atom:130_b7_a7_d7_i7 @atom:130_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:131_b51_a51_d51_i51 @atom:131_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:132_b46_a46_d46_i46 @atom:132_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:133_b51_a51_d51_i51 @atom:133_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:134_b46_a46_d46_i46 @atom:134_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:135_b51_a51_d51_i51 @atom:135_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:136_b46_a46_d46_i46 @atom:136_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:137_b51_a51_d51_i51 @atom:137_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:138_b46_a46_d46_i46 @atom:138_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:139_b51_a51_d51_i51 @atom:139_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:140_b51_a51_d51_i51 @atom:140_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:141_b48_a48_d48_i48 @atom:141_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:142_b15_a15_d15_i15 @atom:142_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:143_b15_a15_d15_i15 @atom:143_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.7 - pair_coeff @atom:144_b16_a16_d16_i16 @atom:144_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:145_b16_a16_d16_i16 @atom:145_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:146_b17_a17_d17_i17 @atom:146_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:147_b17_a17_d17_i17 @atom:147_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:148_b13_a13_d13_i13 @atom:148_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:149_b13_a13_d13_i13 @atom:149_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:150_b13_a13_d13_i13 @atom:150_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:151_b13_a13_d13_i13 @atom:151_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:152_b13_a13_d13_i13 @atom:152_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:153_b13_a13_d13_i13 @atom:153_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:154_b13_a13_d13_i13 @atom:154_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:155_b13_a13_d13_i13 @atom:155_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:156_b13_a13_d13_i13 @atom:156_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:157_b13_a13_d13_i13 @atom:157_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:158_b13_a13_d13_i13 @atom:158_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:159_b13_a13_d13_i13 @atom:159_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:160_b13_a13_d13_i13 @atom:160_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:161_b13_a13_d13_i13 @atom:161_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:162_b13_a13_d13_i13 @atom:162_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:163_b48_a48_d48_i48 @atom:163_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:164_b16_a16_d16_i16 @atom:164_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:165_b13_a13_d13_i13 @atom:165_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:166_b13_a13_d13_i13 @atom:166_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:167_b13_a13_d13_i13 @atom:167_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:168_b21_a21_d21_i21 @atom:168_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 - pair_coeff @atom:169_b47_a47_d47_i47 @atom:169_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:170_b48_a48_d48_i48 @atom:170_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:171_b13_a13_d13_i13 @atom:171_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:172_b13_a13_d13_i13 @atom:172_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:173_b3_a3_d3_i3 @atom:173_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:174_b3_a3_d3_i3 @atom:174_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:175_b3_a3_d3_i3 @atom:175_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:176_b3_a3_d3_i3 @atom:176_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:177_b3_a3_d3_i3 @atom:177_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:178_b4_a4_d4_i4 @atom:178_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:179_b24_a24_d24_i24 @atom:179_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:180_b24_a24_d24_i24 @atom:180_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:181_b24_a24_d24_i24 @atom:181_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:182_b45_a45_d45_i45 @atom:182_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:183_b45_a45_d45_i45 @atom:183_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:184_b13_a13_d13_i13 @atom:184_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:185_b13_a13_d13_i13 @atom:185_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:186_b13_a13_d13_i13 @atom:186_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:187_b13_a13_d13_i13 @atom:187_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:188_b13_a13_d13_i13 @atom:188_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:189_b3_a3_d3_i3 @atom:189_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:190_b4_a4_d4_i4 @atom:190_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:191_b24_a24_d24_i24 @atom:191_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:192_b45_a45_d45_i45 @atom:192_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:193_b24_a24_d24_i24 @atom:193_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:194_b3_a3_d3_i3 @atom:194_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:195_b4_a4_d4_i4 @atom:195_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:196_b45_a45_d45_i45 @atom:196_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:197_b46_a46_d46_i46 @atom:197_b46_a46_d46_i46 lj/cut/coul/long 0.02 2.5 - pair_coeff @atom:198_b13_a13_d13_i13 @atom:198_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:199_b13_a13_d13_i13 @atom:199_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:200_b13_a13_d13_i13 @atom:200_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:201_b13_a13_d13_i13 @atom:201_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:202_b48_a48_d48_i48 @atom:202_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:203_b19_a19_d19_i19 @atom:203_b19_a19_d19_i19 lj/cut/coul/long 0.15 3.65 - pair_coeff @atom:204_b18_a18_d18_i18 @atom:204_b18_a18_d18_i18 lj/cut/coul/long 0.17 3.2 - pair_coeff @atom:205_b48_a48_d48_i48 @atom:205_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:206_b21_a21_d21_i21 @atom:206_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 - pair_coeff @atom:207_b24_a24_d24_i24 @atom:207_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:208_b48_a48_d48_i48 @atom:208_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:209_b3_a3_d3_i3 @atom:209_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:210_b4_a4_d4_i4 @atom:210_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:211_b5_a5_d5_i5 @atom:211_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.0 - pair_coeff @atom:212_b7_a7_d7_i7 @atom:212_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:213_b3_a3_d3_i3 @atom:213_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:214_b52_a52_d52_i52 @atom:214_b52_a52_d52_i52 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:215_b13_a13_d13_i13 @atom:215_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:216_b13_a13_d13_i13 @atom:216_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:217_b13_a13_d13_i13 @atom:217_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:218_b13_a13_d13_i13 @atom:218_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:219_b3_a3_d3_i3 @atom:219_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:220_b4_a4_d4_i4 @atom:220_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:221_b46_a46_d46_i46 @atom:221_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 - pair_coeff @atom:222_b3_a3_d3_i3 @atom:222_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:223_b4_a4_d4_i4 @atom:223_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:224_b46_a46_d46_i46 @atom:224_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 - pair_coeff @atom:225_b13_a13_d13_i13 @atom:225_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:226_b13_a13_d13_i13 @atom:226_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:227_b13_a13_d13_i13 @atom:227_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:228_b13_a13_d13_i13 @atom:228_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:229_b53_a53_d53_i53 @atom:229_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:230_b53_a53_d53_i53 @atom:230_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:231_b53_a53_d53_i53 @atom:231_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:232_b54_a54_d54_i54 @atom:232_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:233_b54_a54_d54_i54 @atom:233_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:234_b13_a13_d13_i13 @atom:234_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:235_b13_a13_d13_i13 @atom:235_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:236_b13_a13_d13_i13 @atom:236_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:237_b13_a13_d13_i13 @atom:237_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:238_b13_a13_d13_i13 @atom:238_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:239_b13_a13_d13_i13 @atom:239_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:240_b13_a13_d13_i13 @atom:240_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:241_b13_a13_d13_i13 @atom:241_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:242_b13_a13_d13_i13 @atom:242_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:243_b55_a55_d55_i55 @atom:243_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:244_b54_a54_d54_i54 @atom:244_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:245_b48_a48_d48_i48 @atom:245_b48_a48_d48_i48 lj/cut/coul/long 0.05 3.55 - pair_coeff @atom:246_b55_a55_d55_i55 @atom:246_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:247_b54_a54_d54_i54 @atom:247_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:248_b13_a13_d13_i13 @atom:248_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:249_b13_a13_d13_i13 @atom:249_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:250_b13_a13_d13_i13 @atom:250_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:251_b13_a13_d13_i13 @atom:251_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:252_b53_a53_d53_i53 @atom:252_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:253_b54_a54_d54_i54 @atom:253_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:254_b56_a56_d56_i56 @atom:254_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:255_b48_a48_d48_i48 @atom:255_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:256_b55_a55_d55_i55 @atom:256_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:257_b45_a45_d45_i45 @atom:257_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:258_b48_a48_d48_i48 @atom:258_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:259_b49_a49_d49_i49 @atom:259_b49_a49_d49_i49 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:260_b48_a48_d48_i48 @atom:260_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:261_b49_a49_d49_i49 @atom:261_b49_a49_d49_i49 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:262_b57_a57_d57_i57 @atom:262_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:263_b3_a3_d3_i3 @atom:263_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:264_b57_a57_d57_i57 @atom:264_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:265_b3_a3_d3_i3 @atom:265_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:266_b47_a47_d47_i47 @atom:266_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:267_b47_a47_d47_i47 @atom:267_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:268_b45_a45_d45_i45 @atom:268_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:269_b4_a4_d4_i4 @atom:269_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:270_b45_a45_d45_i45 @atom:270_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:271_b4_a4_d4_i4 @atom:271_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:272_b46_a46_d46_i46 @atom:272_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:273_b46_a46_d46_i46 @atom:273_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:274_b13_a13_d13_i13 @atom:274_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:275_b46_a46_d46_i46 @atom:275_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:276_b57_a57_d57_i57 @atom:276_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:277_b3_a3_d3_i3 @atom:277_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:278_b56_a56_d56_i56 @atom:278_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:279_b48_a48_d48_i48 @atom:279_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:280_b47_a47_d47_i47 @atom:280_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:281_b47_a47_d47_i47 @atom:281_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:282_b45_a45_d45_i45 @atom:282_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:283_b4_a4_d4_i4 @atom:283_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:284_b55_a55_d55_i55 @atom:284_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:285_b45_a45_d45_i45 @atom:285_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:286_b45_a45_d45_i45 @atom:286_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:287_b46_a46_d46_i46 @atom:287_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:288_b58_a58_d58_i58 @atom:288_b58_a58_d58_i58 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:289_b56_a56_d56_i56 @atom:289_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:290_b59_a59_d59_i59 @atom:290_b59_a59_d59_i59 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:291_b56_a56_d56_i56 @atom:291_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:292_b60_a60_d60_i60 @atom:292_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:293_b60_a60_d60_i60 @atom:293_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:294_b48_a48_d48_i48 @atom:294_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:295_b61_a61_d61_i61 @atom:295_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:296_b62_a62_d62_i62 @atom:296_b62_a62_d62_i62 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:297_b57_a57_d57_i57 @atom:297_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:298_b63_a63_d63_i63 @atom:298_b63_a63_d63_i63 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:299_b55_a55_d55_i55 @atom:299_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:300_b45_a45_d45_i45 @atom:300_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:301_b45_a45_d45_i45 @atom:301_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:302_b63_a63_d63_i63 @atom:302_b63_a63_d63_i63 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:303_b45_a45_d45_i45 @atom:303_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:304_b57_a57_d57_i57 @atom:304_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:305_b48_a48_d48_i48 @atom:305_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:306_b56_a56_d56_i56 @atom:306_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:307_b60_a60_d60_i60 @atom:307_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:308_b60_a60_d60_i60 @atom:308_b60_a60_d60_i60 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:309_b3_a3_d3_i3 @atom:309_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:310_b45_a45_d45_i45 @atom:310_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:311_b55_a55_d55_i55 @atom:311_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:312_b45_a45_d45_i45 @atom:312_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:313_b4_a4_d4_i4 @atom:313_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:314_b13_a13_d13_i13 @atom:314_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:315_b46_a46_d46_i46 @atom:315_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:316_b13_a13_d13_i13 @atom:316_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:317_b46_a46_d46_i46 @atom:317_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:318_b13_a13_d13_i13 @atom:318_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:319_b46_a46_d46_i46 @atom:319_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:320_b57_a57_d57_i57 @atom:320_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:321_b3_a3_d3_i3 @atom:321_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:322_b57_a57_d57_i57 @atom:322_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:323_b48_a48_d48_i48 @atom:323_b48_a48_d48_i48 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:324_b47_a47_d47_i47 @atom:324_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:325_b47_a47_d47_i47 @atom:325_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:326_b45_a45_d45_i45 @atom:326_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:327_b4_a4_d4_i4 @atom:327_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:328_b45_a45_d45_i45 @atom:328_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:329_b55_a55_d55_i55 @atom:329_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:330_b45_a45_d45_i45 @atom:330_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:331_b45_a45_d45_i45 @atom:331_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:332_b49_a49_d49_i49 @atom:332_b49_a49_d49_i49 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:333_b58_a58_d58_i58 @atom:333_b58_a58_d58_i58 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:334_b13_a13_d13_i13 @atom:334_b13_a13_d13_i13 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:335_b46_a46_d46_i46 @atom:335_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:336_b64_a64_d64_i64 @atom:336_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74 - pair_coeff @atom:337_b52_a52_d52_i52 @atom:337_b52_a52_d52_i52 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:338_b20_a20_d20_i20 @atom:338_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0 - pair_coeff @atom:339_b13_a13_d13_i13 @atom:339_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.55 - pair_coeff @atom:340_b47_a47_d47_i47 @atom:340_b47_a47_d47_i47 lj/cut/coul/long 0.08 3.5 - pair_coeff @atom:341_b21_a21_d21_i21 @atom:341_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 - pair_coeff @atom:342_b47_a47_d47_i47 @atom:342_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:343_b1_a1_d1_i1 @atom:343_b1_a1_d1_i1 lj/cut/coul/long 0.71 3.05 - pair_coeff @atom:344_b21_a21_d21_i21 @atom:344_b21_a21_d21_i21 lj/cut/coul/long 0.71 4.02 - pair_coeff @atom:345_b65_a65_d65_i65 @atom:345_b65_a65_d65_i65 lj/cut/coul/long 0.71 4.28 - pair_coeff @atom:346_b66_a66_d66_i66 @atom:346_b66_a66_d66_i66 lj/cut/coul/long 0.71 4.81 - pair_coeff @atom:347_b67_a67_d67_i67 @atom:347_b67_a67_d67_i67 lj/cut/coul/long 0.0005 5.34 - pair_coeff @atom:348_b68_a68_d68_i68 @atom:348_b68_a68_d68_i68 lj/cut/coul/long 0.0005 2.87 - pair_coeff @atom:349_b69_a69_d69_i69 @atom:349_b69_a69_d69_i69 lj/cut/coul/long 0.0005 4.07 - pair_coeff @atom:350_b70_a70_d70_i70 @atom:350_b70_a70_d70_i70 lj/cut/coul/long 0.0005 5.17 - pair_coeff @atom:351_b71_a71_d71_i71 @atom:351_b71_a71_d71_i71 lj/cut/coul/long 0.0005 5.6 - pair_coeff @atom:352_b72_a72_d72_i72 @atom:352_b72_a72_d72_i72 lj/cut/coul/long 0.0005 6.2 - pair_coeff @atom:353_b73_a73_d73_i73 @atom:353_b73_a73_d73_i73 lj/cut/coul/long 0.875044 1.644471 - pair_coeff @atom:354_b74_a74_d74_i74 @atom:354_b74_a74_d74_i74 lj/cut/coul/long 0.449657 2.412031 - pair_coeff @atom:355_b75_a75_d75_i75 @atom:355_b75_a75_d75_i75 lj/cut/coul/long 0.118226 3.102688 - pair_coeff @atom:356_b76_a76_d76_i76 @atom:356_b76_a76_d76_i76 lj/cut/coul/long 0.047096 3.81661 - pair_coeff @atom:357_b6_a6_d6_i6 @atom:357_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2 - pair_coeff @atom:358_b46_a46_d46_i46 @atom:358_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:359_b15_a15_d15_i15 @atom:359_b15_a15_d15_i15 lj/cut/coul/long 0.5 4.25 - pair_coeff @atom:360_b6_a6_d6_i6 @atom:360_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2 - pair_coeff @atom:361_b46_a46_d46_i46 @atom:361_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:362_b5_a5_d5_i5 @atom:362_b5_a5_d5_i5 lj/cut/coul/long 0.25 3.15 - pair_coeff @atom:363_b13_a13_d13_i13 @atom:363_b13_a13_d13_i13 lj/cut/coul/long 0.3 4.2 - pair_coeff @atom:364_b46_a46_d46_i46 @atom:364_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:365_b19_a19_d19_i19 @atom:365_b19_a19_d19_i19 lj/cut/coul/long 0.15 3.65 - pair_coeff @atom:366_b18_a18_d18_i18 @atom:366_b18_a18_d18_i18 lj/cut/coul/long 0.25 3.4 - pair_coeff @atom:367_b6_a6_d6_i6 @atom:367_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2 - pair_coeff @atom:368_b46_a46_d46_i46 @atom:368_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:369_b53_a53_d53_i53 @atom:369_b53_a53_d53_i53 lj/cut/coul/long 0.25 3.4 - pair_coeff @atom:370_b45_a45_d45_i45 @atom:370_b45_a45_d45_i45 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:371_b6_a6_d6_i6 @atom:371_b6_a6_d6_i6 lj/cut/coul/long 0.3 4.2 - pair_coeff @atom:372_b46_a46_d46_i46 @atom:372_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:373_b13_a13_d13_i13 @atom:373_b13_a13_d13_i13 lj/cut/coul/long 0.3 4.2 - pair_coeff @atom:374_b46_a46_d46_i46 @atom:374_b46_a46_d46_i46 lj/cut/coul/long 0.05 2.5 - pair_coeff @atom:375_b33_a33_d33_i33 @atom:375_b33_a33_d33_i33 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:376_b5_a5_d5_i5 @atom:376_b5_a5_d5_i5 lj/cut/coul/long 0.25 3.2 - pair_coeff @atom:377_b7_a7_d7_i7 @atom:377_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:378_b77_a77_d77_i77 @atom:378_b77_a77_d77_i77 lj/cut/coul/long 0.4 2.81524 - pair_coeff @atom:379_b78_a78_d78_i78 @atom:379_b78_a78_d78_i78 lj/cut/coul/long 0.2 3.11815 - pair_coeff @atom:380_b20_a20_d20_i20 @atom:380_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:381_b64_a64_d64_i64 @atom:381_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74 - pair_coeff @atom:382_b52_a52_d52_i52 @atom:382_b52_a52_d52_i52 lj/cut/coul/long 0.2 3.15 - pair_coeff @atom:383_b20_a20_d20_i20 @atom:383_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:384_b13_a13_d13_i13 @atom:384_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:385_b46_a46_d46_i46 @atom:385_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:386_b64_a64_d64_i64 @atom:386_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74 - pair_coeff @atom:387_b52_a52_d52_i52 @atom:387_b52_a52_d52_i52 lj/cut/coul/long 0.2 3.15 - pair_coeff @atom:388_b20_a20_d20_i20 @atom:388_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:389_b13_a13_d13_i13 @atom:389_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:390_b46_a46_d46_i46 @atom:390_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:391_b64_a64_d64_i64 @atom:391_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74 - pair_coeff @atom:392_b52_a52_d52_i52 @atom:392_b52_a52_d52_i52 lj/cut/coul/long 0.2 3.15 - pair_coeff @atom:393_b20_a20_d20_i20 @atom:393_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:394_b13_a13_d13_i13 @atom:394_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:395_b46_a46_d46_i46 @atom:395_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:396_b13_a13_d13_i13 @atom:396_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:397_b46_a46_d46_i46 @atom:397_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:398_b48_a48_d48_i48 @atom:398_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:399_b13_a13_d13_i13 @atom:399_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:400_b46_a46_d46_i46 @atom:400_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:401_b48_a48_d48_i48 @atom:401_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:402_b13_a13_d13_i13 @atom:402_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:403_b46_a46_d46_i46 @atom:403_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:404_b48_a48_d48_i48 @atom:404_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:405_b13_a13_d13_i13 @atom:405_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:406_b3_a3_d3_i3 @atom:406_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:407_b4_a4_d4_i4 @atom:407_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:408_b20_a20_d20_i20 @atom:408_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0 - pair_coeff @atom:409_b13_a13_d13_i13 @atom:409_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:410_b46_a46_d46_i46 @atom:410_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 - pair_coeff @atom:411_b3_a3_d3_i3 @atom:411_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:412_b3_a3_d3_i3 @atom:412_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:413_b48_a48_d48_i48 @atom:413_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:414_b20_a20_d20_i20 @atom:414_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0 - pair_coeff @atom:415_b79_a79_d79_i79 @atom:415_b79_a79_d79_i79 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:416_b23_a23_d23_i23 @atom:416_b23_a23_d23_i23 lj/cut/coul/long 0.17 2.96 - pair_coeff @atom:417_b13_a13_d13_i13 @atom:417_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:418_b46_a46_d46_i46 @atom:418_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:419_b24_a24_d24_i24 @atom:419_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:420_b45_a45_d45_i45 @atom:420_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:421_b24_a24_d24_i24 @atom:421_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:422_b45_a45_d45_i45 @atom:422_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:423_b13_a13_d13_i13 @atom:423_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:424_b46_a46_d46_i46 @atom:424_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:425_b13_a13_d13_i13 @atom:425_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:426_b46_a46_d46_i46 @atom:426_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:427_b13_a13_d13_i13 @atom:427_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:428_b46_a46_d46_i46 @atom:428_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:429_b48_a48_d48_i48 @atom:429_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:430_b48_a48_d48_i48 @atom:430_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:431_b13_a13_d13_i13 @atom:431_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:432_b13_a13_d13_i13 @atom:432_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:433_b13_a13_d13_i13 @atom:433_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:434_b79_a79_d79_i79 @atom:434_b79_a79_d79_i79 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:435_b23_a23_d23_i23 @atom:435_b23_a23_d23_i23 lj/cut/coul/long 0.17 2.96 - pair_coeff @atom:436_b22_a22_d22_i22 @atom:436_b22_a22_d22_i22 lj/cut/coul/long 0.395 3.56 - pair_coeff @atom:437_b22_a22_d22_i22 @atom:437_b22_a22_d22_i22 lj/cut/coul/long 0.395 3.56 - pair_coeff @atom:438_b23_a23_d23_i23 @atom:438_b23_a23_d23_i23 lj/cut/coul/long 0.28 2.93 - pair_coeff @atom:439_b13_a13_d13_i13 @atom:439_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:440_b13_a13_d13_i13 @atom:440_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:441_b80_a80_d80_i80 @atom:441_b80_a80_d80_i80 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:442_b60_a60_d60_i60 @atom:442_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:443_b81_a81_d81_i81 @atom:443_b81_a81_d81_i81 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:444_b57_a57_d57_i57 @atom:444_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:445_b45_a45_d45_i45 @atom:445_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:446_b13_a13_d13_i13 @atom:446_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:447_b82_a82_d82_i82 @atom:447_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:448_b83_a83_d83_i83 @atom:448_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:449_b84_a84_d84_i84 @atom:449_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:450_b82_a82_d82_i82 @atom:450_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:451_b85_a85_d85_i85 @atom:451_b85_a85_d85_i85 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:452_b61_a61_d61_i61 @atom:452_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:453_b57_a57_d57_i57 @atom:453_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:454_b45_a45_d45_i45 @atom:454_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:455_b84_a84_d84_i84 @atom:455_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:456_b13_a13_d13_i13 @atom:456_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:457_b13_a13_d13_i13 @atom:457_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:458_b47_a47_d47_i47 @atom:458_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:459_b47_a47_d47_i47 @atom:459_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:460_b86_a86_d86_i86 @atom:460_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:461_b56_a56_d56_i56 @atom:461_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:462_b48_a48_d48_i48 @atom:462_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:463_b48_a48_d48_i48 @atom:463_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:464_b48_a48_d48_i48 @atom:464_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:465_b49_a49_d49_i49 @atom:465_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:466_b49_a49_d49_i49 @atom:466_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:467_b49_a49_d49_i49 @atom:467_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:468_b56_a56_d56_i56 @atom:468_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:469_b48_a48_d48_i48 @atom:469_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:470_b49_a49_d49_i49 @atom:470_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:471_b56_a56_d56_i56 @atom:471_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:472_b59_a59_d59_i59 @atom:472_b59_a59_d59_i59 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:473_b48_a48_d48_i48 @atom:473_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:474_b48_a48_d48_i48 @atom:474_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:475_b49_a49_d49_i49 @atom:475_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:476_b49_a49_d49_i49 @atom:476_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:477_b49_a49_d49_i49 @atom:477_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:478_b56_a56_d56_i56 @atom:478_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:479_b48_a48_d48_i48 @atom:479_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:480_b48_a48_d48_i48 @atom:480_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:481_b49_a49_d49_i49 @atom:481_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:482_b49_a49_d49_i49 @atom:482_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:483_b57_a57_d57_i57 @atom:483_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:484_b84_a84_d84_i84 @atom:484_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:485_b87_a87_d87_i87 @atom:485_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:486_b45_a45_d45_i45 @atom:486_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:487_b49_a49_d49_i49 @atom:487_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:488_b49_a49_d49_i49 @atom:488_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:489_b57_a57_d57_i57 @atom:489_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:490_b61_a61_d61_i61 @atom:490_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:491_b88_a88_d88_i88 @atom:491_b88_a88_d88_i88 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:492_b87_a87_d87_i87 @atom:492_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:493_b84_a84_d84_i84 @atom:493_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:494_b45_a45_d45_i45 @atom:494_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:495_b49_a49_d49_i49 @atom:495_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:496_b49_a49_d49_i49 @atom:496_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:497_b49_a49_d49_i49 @atom:497_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:498_b57_a57_d57_i57 @atom:498_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:499_b82_a82_d82_i82 @atom:499_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:500_b61_a61_d61_i61 @atom:500_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:501_b83_a83_d83_i83 @atom:501_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:502_b84_a84_d84_i84 @atom:502_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:503_b45_a45_d45_i45 @atom:503_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:504_b49_a49_d49_i49 @atom:504_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:505_b49_a49_d49_i49 @atom:505_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:506_b49_a49_d49_i49 @atom:506_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:507_b20_a20_d20_i20 @atom:507_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:508_b84_a84_d84_i84 @atom:508_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:509_b87_a87_d87_i87 @atom:509_b87_a87_d87_i87 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:510_b49_a49_d49_i49 @atom:510_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:511_b49_a49_d49_i49 @atom:511_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:512_b20_a20_d20_i20 @atom:512_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:513_b82_a82_d82_i82 @atom:513_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:514_b61_a61_d61_i61 @atom:514_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:515_b83_a83_d83_i83 @atom:515_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:516_b84_a84_d84_i84 @atom:516_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:517_b49_a49_d49_i49 @atom:517_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:518_b49_a49_d49_i49 @atom:518_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:519_b49_a49_d49_i49 @atom:519_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:520_b20_a20_d20_i20 @atom:520_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:521_b61_a61_d61_i61 @atom:521_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:522_b88_a88_d88_i88 @atom:522_b88_a88_d88_i88 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:523_b87_a87_d87_i87 @atom:523_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:524_b84_a84_d84_i84 @atom:524_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:525_b49_a49_d49_i49 @atom:525_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:526_b49_a49_d49_i49 @atom:526_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:527_b49_a49_d49_i49 @atom:527_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:528_b57_a57_d57_i57 @atom:528_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:529_b84_a84_d84_i84 @atom:529_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:530_b87_a87_d87_i87 @atom:530_b87_a87_d87_i87 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:531_b48_a48_d48_i48 @atom:531_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:532_b48_a48_d48_i48 @atom:532_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:533_b48_a48_d48_i48 @atom:533_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:534_b48_a48_d48_i48 @atom:534_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:535_b81_a81_d81_i81 @atom:535_b81_a81_d81_i81 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:536_b60_a60_d60_i60 @atom:536_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:537_b45_a45_d45_i45 @atom:537_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:538_b49_a49_d49_i49 @atom:538_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:539_b49_a49_d49_i49 @atom:539_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:540_b49_a49_d49_i49 @atom:540_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:541_b49_a49_d49_i49 @atom:541_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:542_b49_a49_d49_i49 @atom:542_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:543_b49_a49_d49_i49 @atom:543_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:544_b56_a56_d56_i56 @atom:544_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:545_b48_a48_d48_i48 @atom:545_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:546_b48_a48_d48_i48 @atom:546_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:547_b48_a48_d48_i48 @atom:547_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:548_b48_a48_d48_i48 @atom:548_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:549_b48_a48_d48_i48 @atom:549_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:550_b48_a48_d48_i48 @atom:550_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:551_b48_a48_d48_i48 @atom:551_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:552_b48_a48_d48_i48 @atom:552_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:553_b48_a48_d48_i48 @atom:553_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:554_b49_a49_d49_i49 @atom:554_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:555_b49_a49_d49_i49 @atom:555_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:556_b49_a49_d49_i49 @atom:556_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:557_b49_a49_d49_i49 @atom:557_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:558_b49_a49_d49_i49 @atom:558_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:559_b49_a49_d49_i49 @atom:559_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:560_b49_a49_d49_i49 @atom:560_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:561_b56_a56_d56_i56 @atom:561_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:562_b59_a59_d59_i59 @atom:562_b59_a59_d59_i59 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:563_b56_a56_d56_i56 @atom:563_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:564_b60_a60_d60_i60 @atom:564_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:565_b60_a60_d60_i60 @atom:565_b60_a60_d60_i60 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:566_b48_a48_d48_i48 @atom:566_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:567_b61_a61_d61_i61 @atom:567_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:568_b62_a62_d62_i62 @atom:568_b62_a62_d62_i62 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:569_b57_a57_d57_i57 @atom:569_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:570_b49_a49_d49_i49 @atom:570_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:571_b49_a49_d49_i49 @atom:571_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:572_b49_a49_d49_i49 @atom:572_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:573_b45_a45_d45_i45 @atom:573_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:574_b16_a16_d16_i16 @atom:574_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:575_b82_a82_d82_i82 @atom:575_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:576_b61_a61_d61_i61 @atom:576_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:577_b83_a83_d83_i83 @atom:577_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:578_b84_a84_d84_i84 @atom:578_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:579_b49_a49_d49_i49 @atom:579_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:580_b49_a49_d49_i49 @atom:580_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:581_b49_a49_d49_i49 @atom:581_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:582_b56_a56_d56_i56 @atom:582_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:583_b59_a59_d59_i59 @atom:583_b59_a59_d59_i59 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:584_b49_a49_d49_i49 @atom:584_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:585_b48_a48_d48_i48 @atom:585_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:586_b13_a13_d13_i13 @atom:586_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:587_b56_a56_d56_i56 @atom:587_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:588_b48_a48_d48_i48 @atom:588_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:589_b48_a48_d48_i48 @atom:589_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:590_b48_a48_d48_i48 @atom:590_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:591_b48_a48_d48_i48 @atom:591_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:592_b48_a48_d48_i48 @atom:592_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:593_b48_a48_d48_i48 @atom:593_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:594_b49_a49_d49_i49 @atom:594_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:595_b49_a49_d49_i49 @atom:595_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:596_b49_a49_d49_i49 @atom:596_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:597_b49_a49_d49_i49 @atom:597_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:598_b57_a57_d57_i57 @atom:598_b57_a57_d57_i57 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:599_b82_a82_d82_i82 @atom:599_b82_a82_d82_i82 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:600_b61_a61_d61_i61 @atom:600_b61_a61_d61_i61 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:601_b83_a83_d83_i83 @atom:601_b83_a83_d83_i83 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:602_b84_a84_d84_i84 @atom:602_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:603_b13_a13_d13_i13 @atom:603_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:604_b49_a49_d49_i49 @atom:604_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:605_b49_a49_d49_i49 @atom:605_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:606_b49_a49_d49_i49 @atom:606_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:607_b46_a46_d46_i46 @atom:607_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:608_b13_a13_d13_i13 @atom:608_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:609_b13_a13_d13_i13 @atom:609_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:610_b13_a13_d13_i13 @atom:610_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:611_b13_a13_d13_i13 @atom:611_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:612_b13_a13_d13_i13 @atom:612_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:613_b13_a13_d13_i13 @atom:613_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:614_b13_a13_d13_i13 @atom:614_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:615_b13_a13_d13_i13 @atom:615_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:616_b13_a13_d13_i13 @atom:616_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:617_b13_a13_d13_i13 @atom:617_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:618_b13_a13_d13_i13 @atom:618_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:619_b13_a13_d13_i13 @atom:619_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:620_b13_a13_d13_i13 @atom:620_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:621_b13_a13_d13_i13 @atom:621_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:622_b13_a13_d13_i13 @atom:622_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:623_b15_a15_d15_i15 @atom:623_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:624_b17_a17_d17_i17 @atom:624_b17_a17_d17_i17 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:625_b48_a48_d48_i48 @atom:625_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:626_b89_a89_d89_i89 @atom:626_b89_a89_d89_i89 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:627_b90_a90_d90_i90 @atom:627_b90_a90_d90_i90 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:628_b91_a91_d91_i91 @atom:628_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:629_b91_a91_d91_i91 @atom:629_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:630_b13_a13_d13_i13 @atom:630_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:631_b86_a86_d86_i86 @atom:631_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:632_b86_a86_d86_i86 @atom:632_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:633_b86_a86_d86_i86 @atom:633_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:634_b86_a86_d86_i86 @atom:634_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:635_b86_a86_d86_i86 @atom:635_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:636_b86_a86_d86_i86 @atom:636_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:637_b16_a16_d16_i16 @atom:637_b16_a16_d16_i16 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:638_b92_a92_d92_i92 @atom:638_b92_a92_d92_i92 lj/cut/coul/long 0.054 3.473 - pair_coeff @atom:639_b93_a93_d93_i93 @atom:639_b93_a93_d93_i93 lj/cut/coul/long 0.05 3.3 - pair_coeff @atom:640_b94_a94_d94_i94 @atom:640_b94_a94_d94_i94 lj/cut/coul/long 0.05 3.3 - pair_coeff @atom:641_b95_a95_d95_i95 @atom:641_b95_a95_d95_i95 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:642_b13_a13_d13_i13 @atom:642_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:643_b46_a46_d46_i46 @atom:643_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:644_b96_a96_d96_i96 @atom:644_b96_a96_d96_i96 lj/cut/coul/long 0.06 3.75 - pair_coeff @atom:645_b97_a97_d97_i97 @atom:645_b97_a97_d97_i97 lj/cut/coul/long 0.054 3.473 - pair_coeff @atom:646_b98_a98_d98_i98 @atom:646_b98_a98_d98_i98 lj/cut/coul/long 0.05 3.3 - pair_coeff @atom:647_b99_a99_d99_i99 @atom:647_b99_a99_d99_i99 lj/cut/coul/long 0.05 3.3 - pair_coeff @atom:648_b100_a100_d100_i100 @atom:648_b100_a100_d100_i100 lj/cut/coul/long 0.04 2.95 - pair_coeff @atom:649_b47_a47_d47_i47 @atom:649_b47_a47_d47_i47 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:650_b21_a21_d21_i21 @atom:650_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 - pair_coeff @atom:651_b46_a46_d46_i46 @atom:651_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:652_b91_a91_d91_i91 @atom:652_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:653_b91_a91_d91_i91 @atom:653_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:654_b91_a91_d91_i91 @atom:654_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:655_b48_a48_d48_i48 @atom:655_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:656_b49_a49_d49_i49 @atom:656_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:657_b48_a48_d48_i48 @atom:657_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:658_b49_a49_d49_i49 @atom:658_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:659_b48_a48_d48_i48 @atom:659_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:660_b1_a1_d1_i1 @atom:660_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.85 - pair_coeff @atom:661_b48_a48_d48_i48 @atom:661_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:662_b1_a1_d1_i1 @atom:662_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.85 - pair_coeff @atom:663_b65_a65_d65_i65 @atom:663_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47 - pair_coeff @atom:664_b2_a2_d2_i2 @atom:664_b2_a2_d2_i2 lj/cut/coul/long 0.118 3.905 - pair_coeff @atom:665_b48_a48_d48_i48 @atom:665_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:666_b13_a13_d13_i13 @atom:666_b13_a13_d13_i13 lj/cut/coul/long 0.062 3.25 - pair_coeff @atom:667_b1_a1_d1_i1 @atom:667_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94 - pair_coeff @atom:668_b48_a48_d48_i48 @atom:668_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:669_b1_a1_d1_i1 @atom:669_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.85 - pair_coeff @atom:670_b48_a48_d48_i48 @atom:670_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:671_b65_a65_d65_i65 @atom:671_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47 - pair_coeff @atom:672_b48_a48_d48_i48 @atom:672_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:673_b66_a66_d66_i66 @atom:673_b66_a66_d66_i66 lj/cut/coul/long 0.6 3.75 - pair_coeff @atom:674_b91_a91_d91_i91 @atom:674_b91_a91_d91_i91 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:675_b15_a15_d15_i15 @atom:675_b15_a15_d15_i15 lj/cut/coul/long 0.25 3.55 - pair_coeff @atom:676_b48_a48_d48_i48 @atom:676_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:677_b48_a48_d48_i48 @atom:677_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:678_b48_a48_d48_i48 @atom:678_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:679_b48_a48_d48_i48 @atom:679_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:680_b48_a48_d48_i48 @atom:680_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:681_b49_a49_d49_i49 @atom:681_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:682_b49_a49_d49_i49 @atom:682_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:683_b48_a48_d48_i48 @atom:683_b48_a48_d48_i48 lj/cut/coul/long 0.05 3.55 - pair_coeff @atom:684_b55_a55_d55_i55 @atom:684_b55_a55_d55_i55 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:685_b45_a45_d45_i45 @atom:685_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:686_b45_a45_d45_i45 @atom:686_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:687_b49_a49_d49_i49 @atom:687_b49_a49_d49_i49 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:688_b13_a13_d13_i13 @atom:688_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:689_b13_a13_d13_i13 @atom:689_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:690_b101_a101_d101_i101 @atom:690_b101_a101_d101_i101 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:691_b56_a56_d56_i56 @atom:691_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:692_b101_a101_d101_i101 @atom:692_b101_a101_d101_i101 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:693_b48_a48_d48_i48 @atom:693_b48_a48_d48_i48 lj/cut/coul/long 0.05 3.55 - pair_coeff @atom:694_b18_a18_d18_i18 @atom:694_b18_a18_d18_i18 lj/cut/coul/long 0.17 3.2 - pair_coeff @atom:695_b19_a19_d19_i19 @atom:695_b19_a19_d19_i19 lj/cut/coul/long 0.066 3.3 - pair_coeff @atom:696_b13_a13_d13_i13 @atom:696_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3 - pair_coeff @atom:697_b13_a13_d13_i13 @atom:697_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3 - pair_coeff @atom:698_b13_a13_d13_i13 @atom:698_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3 - pair_coeff @atom:699_b13_a13_d13_i13 @atom:699_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3 - pair_coeff @atom:700_b46_a46_d46_i46 @atom:700_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5 - pair_coeff @atom:701_b102_a102_d102_i102 @atom:701_b102_a102_d102_i102 lj/cut/coul/long 0.12 3.25 - pair_coeff @atom:702_b103_a103_d103_i103 @atom:702_b103_a103_d103_i103 lj/cut/coul/long 0.17 2.96 - pair_coeff @atom:703_b13_a13_d13_i13 @atom:703_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:704_b46_a46_d46_i46 @atom:704_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5 - pair_coeff @atom:705_b13_a13_d13_i13 @atom:705_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:706_b13_a13_d13_i13 @atom:706_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:707_b13_a13_d13_i13 @atom:707_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:708_b102_a102_d102_i102 @atom:708_b102_a102_d102_i102 lj/cut/coul/long 0.12 3.25 - pair_coeff @atom:709_b48_a48_d48_i48 @atom:709_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:710_b13_a13_d13_i13 @atom:710_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.3 - pair_coeff @atom:711_b56_a56_d56_i56 @atom:711_b56_a56_d56_i56 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:712_b4_a4_d4_i4 @atom:712_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:713_b3_a3_d3_i3 @atom:713_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:714_b20_a20_d20_i20 @atom:714_b20_a20_d20_i20 lj/cut/coul/long 0.17 3.0 - pair_coeff @atom:715_b13_a13_d13_i13 @atom:715_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:716_b13_a13_d13_i13 @atom:716_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:717_b13_a13_d13_i13 @atom:717_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:718_b46_a46_d46_i46 @atom:718_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 - pair_coeff @atom:719_b46_a46_d46_i46 @atom:719_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 - pair_coeff @atom:720_b46_a46_d46_i46 @atom:720_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 - pair_coeff @atom:721_b20_a20_d20_i20 @atom:721_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:722_b104_a104_d104_i104 @atom:722_b104_a104_d104_i104 lj/cut/coul/long 0.2 3.74 - pair_coeff @atom:723_b13_a13_d13_i13 @atom:723_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:724_b13_a13_d13_i13 @atom:724_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:725_b46_a46_d46_i46 @atom:725_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:726_b64_a64_d64_i64 @atom:726_b64_a64_d64_i64 lj/cut/coul/long 0.2 3.74 - pair_coeff @atom:727_b1_a1_d1_i1 @atom:727_b1_a1_d1_i1 lj/cut/coul/long 0.061 3.1181 - pair_coeff @atom:728_b24_a24_d24_i24 @atom:728_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.15 - pair_coeff @atom:729_b4_a4_d4_i4 @atom:729_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.86 - pair_coeff @atom:730_b44_a44_d44_i44 @atom:730_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.3 - pair_coeff @atom:731_b44_a44_d44_i44 @atom:731_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.3 - pair_coeff @atom:732_b44_a44_d44_i44 @atom:732_b44_a44_d44_i44 lj/cut/coul/long 0.17 3.3 - pair_coeff @atom:733_b13_a13_d13_i13 @atom:733_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:734_b13_a13_d13_i13 @atom:734_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:735_b13_a13_d13_i13 @atom:735_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:736_b13_a13_d13_i13 @atom:736_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:737_b13_a13_d13_i13 @atom:737_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:738_b13_a13_d13_i13 @atom:738_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:739_b45_a45_d45_i45 @atom:739_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:740_b45_a45_d45_i45 @atom:740_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:741_b46_a46_d46_i46 @atom:741_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5 - pair_coeff @atom:742_b13_a13_d13_i13 @atom:742_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:743_b13_a13_d13_i13 @atom:743_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:744_b13_a13_d13_i13 @atom:744_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:745_b13_a13_d13_i13 @atom:745_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:746_b48_a48_d48_i48 @atom:746_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:747_b48_a48_d48_i48 @atom:747_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:748_b48_a48_d48_i48 @atom:748_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:749_b13_a13_d13_i13 @atom:749_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:750_b13_a13_d13_i13 @atom:750_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:751_b13_a13_d13_i13 @atom:751_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:752_b13_a13_d13_i13 @atom:752_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:753_b13_a13_d13_i13 @atom:753_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:754_b13_a13_d13_i13 @atom:754_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:755_b19_a19_d19_i19 @atom:755_b19_a19_d19_i19 lj/cut/coul/long 0.086 3.3 - pair_coeff @atom:756_b46_a46_d46_i46 @atom:756_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 - pair_coeff @atom:757_b19_a19_d19_i19 @atom:757_b19_a19_d19_i19 lj/cut/coul/long 0.21 3.3 - pair_coeff @atom:758_b19_a19_d19_i19 @atom:758_b19_a19_d19_i19 lj/cut/coul/long 0.135 3.3 - pair_coeff @atom:759_b19_a19_d19_i19 @atom:759_b19_a19_d19_i19 lj/cut/coul/long 0.1 3.3 - pair_coeff @atom:760_b46_a46_d46_i46 @atom:760_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.5 - pair_coeff @atom:761_b51_a51_d51_i51 @atom:761_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:762_b51_a51_d51_i51 @atom:762_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:763_b51_a51_d51_i51 @atom:763_b51_a51_d51_i51 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:764_b5_a5_d5_i5 @atom:764_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.12 - pair_coeff @atom:765_b7_a7_d7_i7 @atom:765_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:766_b105_a105_d105_i105 @atom:766_b105_a105_d105_i105 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:767_b105_a105_d105_i105 @atom:767_b105_a105_d105_i105 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:768_b105_a105_d105_i105 @atom:768_b105_a105_d105_i105 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:769_b19_a19_d19_i19 @atom:769_b19_a19_d19_i19 lj/cut/coul/long 0.21 3.3 - pair_coeff @atom:770_b53_a53_d53_i53 @atom:770_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:771_b54_a54_d54_i54 @atom:771_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:772_b13_a13_d13_i13 @atom:772_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:773_b13_a13_d13_i13 @atom:773_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:774_b13_a13_d13_i13 @atom:774_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:775_b13_a13_d13_i13 @atom:775_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:776_b84_a84_d84_i84 @atom:776_b84_a84_d84_i84 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:777_b87_a87_d87_i87 @atom:777_b87_a87_d87_i87 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:778_b86_a86_d86_i86 @atom:778_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:779_b86_a86_d86_i86 @atom:779_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:780_b46_a46_d46_i46 @atom:780_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:781_b13_a13_d13_i13 @atom:781_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:782_b3_a3_d3_i3 @atom:782_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:783_b53_a53_d53_i53 @atom:783_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:784_b52_a52_d52_i52 @atom:784_b52_a52_d52_i52 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:785_b54_a54_d54_i54 @atom:785_b54_a54_d54_i54 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:786_b1_a1_d1_i1 @atom:786_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94 - pair_coeff @atom:787_b13_a13_d13_i13 @atom:787_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:788_b46_a46_d46_i46 @atom:788_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:789_b13_a13_d13_i13 @atom:789_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:790_b13_a13_d13_i13 @atom:790_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:791_b13_a13_d13_i13 @atom:791_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:792_b13_a13_d13_i13 @atom:792_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:793_b13_a13_d13_i13 @atom:793_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:794_b13_a13_d13_i13 @atom:794_b13_a13_d13_i13 lj/cut/coul/long 0.097 3.5 - pair_coeff @atom:795_b1_a1_d1_i1 @atom:795_b1_a1_d1_i1 lj/cut/coul/long 0.053 2.95 - pair_coeff @atom:796_b13_a13_d13_i13 @atom:796_b13_a13_d13_i13 lj/cut/coul/long 0.062 3.25 - pair_coeff @atom:797_b46_a46_d46_i46 @atom:797_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:798_b13_a13_d13_i13 @atom:798_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:799_b13_a13_d13_i13 @atom:799_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:800_b21_a21_d21_i21 @atom:800_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 - pair_coeff @atom:801_b13_a13_d13_i13 @atom:801_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:802_b46_a46_d46_i46 @atom:802_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:803_b13_a13_d13_i13 @atom:803_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:804_b13_a13_d13_i13 @atom:804_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:805_b65_a65_d65_i65 @atom:805_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47 - pair_coeff @atom:806_b13_a13_d13_i13 @atom:806_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:807_b46_a46_d46_i46 @atom:807_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:808_b13_a13_d13_i13 @atom:808_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:809_b13_a13_d13_i13 @atom:809_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:810_b1_a1_d1_i1 @atom:810_b1_a1_d1_i1 lj/cut/coul/long 0.061 2.94 - pair_coeff @atom:811_b21_a21_d21_i21 @atom:811_b21_a21_d21_i21 lj/cut/coul/long 0.3 3.4 - pair_coeff @atom:812_b65_a65_d65_i65 @atom:812_b65_a65_d65_i65 lj/cut/coul/long 0.47 3.47 - pair_coeff @atom:813_b48_a48_d48_i48 @atom:813_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:814_b20_a20_d20_i20 @atom:814_b20_a20_d20_i20 lj/cut/coul/long 0.14 2.9 - pair_coeff @atom:815_b13_a13_d13_i13 @atom:815_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:816_b1_a1_d1_i1 @atom:816_b1_a1_d1_i1 lj/cut/coul/long 0.06 2.9 - pair_coeff @atom:817_b24_a24_d24_i24 @atom:817_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:818_b48_a48_d48_i48 @atom:818_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:819_b13_a13_d13_i13 @atom:819_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:820_b3_a3_d3_i3 @atom:820_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:821_b3_a3_d3_i3 @atom:821_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:822_b4_a4_d4_i4 @atom:822_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:823_b24_a24_d24_i24 @atom:823_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:824_b45_a45_d45_i45 @atom:824_b45_a45_d45_i45 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:825_b5_a5_d5_i5 @atom:825_b5_a5_d5_i5 lj/cut/coul/long 0.17 3.12 - pair_coeff @atom:826_b7_a7_d7_i7 @atom:826_b7_a7_d7_i7 lj/cut/coul/long 0.0 0.0 - pair_coeff @atom:827_b13_a13_d13_i13 @atom:827_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:828_b13_a13_d13_i13 @atom:828_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:829_b86_a86_d86_i86 @atom:829_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:830_b86_a86_d86_i86 @atom:830_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:831_b86_a86_d86_i86 @atom:831_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:832_b86_a86_d86_i86 @atom:832_b86_a86_d86_i86 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:833_b48_a48_d48_i48 @atom:833_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:834_b106_a106_d106_i106 @atom:834_b106_a106_d106_i106 lj/cut/coul/long 0.0125 1.96 - pair_coeff @atom:835_b13_a13_d13_i13 @atom:835_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:836_b13_a13_d13_i13 @atom:836_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:837_b13_a13_d13_i13 @atom:837_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:838_b66_a66_d66_i66 @atom:838_b66_a66_d66_i66 lj/cut/coul/long 0.6 3.75 - pair_coeff @atom:839_b46_a46_d46_i46 @atom:839_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:840_b24_a24_d24_i24 @atom:840_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:841_b48_a48_d48_i48 @atom:841_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:842_b48_a48_d48_i48 @atom:842_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:843_b24_a24_d24_i24 @atom:843_b24_a24_d24_i24 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:844_b48_a48_d48_i48 @atom:844_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:845_b3_a3_d3_i3 @atom:845_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:846_b4_a4_d4_i4 @atom:846_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:847_b107_a107_d107_i107 @atom:847_b107_a107_d107_i107 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:848_b13_a13_d13_i13 @atom:848_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:849_b13_a13_d13_i13 @atom:849_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:850_b13_a13_d13_i13 @atom:850_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:851_b13_a13_d13_i13 @atom:851_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:852_b46_a46_d46_i46 @atom:852_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 - pair_coeff @atom:853_b3_a3_d3_i3 @atom:853_b3_a3_d3_i3 lj/cut/coul/long 0.105 3.75 - pair_coeff @atom:854_b4_a4_d4_i4 @atom:854_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:855_b46_a46_d46_i46 @atom:855_b46_a46_d46_i46 lj/cut/coul/long 0.015 2.42 - pair_coeff @atom:856_b13_a13_d13_i13 @atom:856_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:857_b13_a13_d13_i13 @atom:857_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:858_b13_a13_d13_i13 @atom:858_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:859_b13_a13_d13_i13 @atom:859_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:860_b13_a13_d13_i13 @atom:860_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:861_b13_a13_d13_i13 @atom:861_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:862_b13_a13_d13_i13 @atom:862_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:863_b13_a13_d13_i13 @atom:863_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:864_b13_a13_d13_i13 @atom:864_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:865_b13_a13_d13_i13 @atom:865_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:866_b108_a108_d108_i108 @atom:866_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0 - pair_coeff @atom:867_b108_a108_d108_i108 @atom:867_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0 - pair_coeff @atom:868_b108_a108_d108_i108 @atom:868_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0 - pair_coeff @atom:869_b108_a108_d108_i108 @atom:869_b108_a108_d108_i108 lj/cut/coul/long 0.1 4.0 - pair_coeff @atom:870_b45_a45_d45_i45 @atom:870_b45_a45_d45_i45 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:871_b13_a13_d13_i13 @atom:871_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:872_b13_a13_d13_i13 @atom:872_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:873_b13_a13_d13_i13 @atom:873_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:874_b13_a13_d13_i13 @atom:874_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:875_b1_a1_d1_i1 @atom:875_b1_a1_d1_i1 lj/cut/coul/long 0.72 3.08 - pair_coeff @atom:876_b21_a21_d21_i21 @atom:876_b21_a21_d21_i21 lj/cut/coul/long 0.11779 4.18 - pair_coeff @atom:877_b65_a65_d65_i65 @atom:877_b65_a65_d65_i65 lj/cut/coul/long 0.09 4.51 - pair_coeff @atom:878_b66_a66_d66_i66 @atom:878_b66_a66_d66_i66 lj/cut/coul/long 0.07 5.15 - pair_coeff @atom:879_b68_a68_d68_i68 @atom:879_b68_a68_d68_i68 lj/cut/coul/long 0.018279 2.7 - pair_coeff @atom:880_b69_a69_d69_i69 @atom:880_b69_a69_d69_i69 lj/cut/coul/long 0.002772 3.35 - pair_coeff @atom:881_b70_a70_d70_i70 @atom:881_b70_a70_d70_i70 lj/cut/coul/long 0.000328 4.06 - pair_coeff @atom:882_b71_a71_d71_i71 @atom:882_b71_a71_d71_i71 lj/cut/coul/long 0.000171 4.32 - pair_coeff @atom:883_b72_a72_d72_i72 @atom:883_b72_a72_d72_i72 lj/cut/coul/long 8.1e-05 4.82 - pair_coeff @atom:884_b73_a73_d73_i73 @atom:884_b73_a73_d73_i73 lj/cut/coul/long 0.875044 2.91 - pair_coeff @atom:885_b74_a74_d74_i74 @atom:885_b74_a74_d74_i74 lj/cut/coul/long 0.449657 3.47 - pair_coeff @atom:886_b75_a75_d75_i75 @atom:886_b75_a75_d75_i75 lj/cut/coul/long 0.118226 3.82 - pair_coeff @atom:887_b76_a76_d76_i76 @atom:887_b76_a76_d76_i76 lj/cut/coul/long 0.047096 4.18 - pair_coeff @atom:888_b13_a13_d13_i13 @atom:888_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:889_b13_a13_d13_i13 @atom:889_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:890_b13_a13_d13_i13 @atom:890_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:891_b13_a13_d13_i13 @atom:891_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 - pair_coeff @atom:892_b46_a46_d46_i46 @atom:892_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.5 - pair_coeff @atom:893_b53_a53_d53_i53 @atom:893_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:894_b48_a48_d48_i48 @atom:894_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:895_b53_a53_d53_i53 @atom:895_b53_a53_d53_i53 lj/cut/coul/long 0.17 3.25 - pair_coeff @atom:896_b48_a48_d48_i48 @atom:896_b48_a48_d48_i48 lj/cut/coul/long 0.07 3.55 - pair_coeff @atom:897_b109_a109_d109_i109 @atom:897_b109_a109_d109_i109 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:898_b109_a109_d109_i109 @atom:898_b109_a109_d109_i109 lj/cut/coul/long 0.076 3.55 - pair_coeff @atom:899_b46_a46_d46_i46 @atom:899_b46_a46_d46_i46 lj/cut/coul/long 0.03 2.42 - pair_coeff @atom:900_b47_a47_d47_i47 @atom:900_b47_a47_d47_i47 lj/cut/coul/long 0.086 3.3 - pair_coeff @atom:901_b47_a47_d47_i47 @atom:901_b47_a47_d47_i47 lj/cut/coul/long 0.086 3.3 - pair_coeff @atom:902_b47_a47_d47_i47 @atom:902_b47_a47_d47_i47 lj/cut/coul/long 0.086 3.3 - pair_coeff @atom:903_b110_a110_d110_i110 @atom:903_b110_a110_d110_i110 lj/cut/coul/long 0.086 3.3 - pair_coeff @atom:904_b110_a110_d110_i110 @atom:904_b110_a110_d110_i110 lj/cut/coul/long 0.086 3.3 - pair_coeff @atom:905_b4_a4_d4_i4 @atom:905_b4_a4_d4_i4 lj/cut/coul/long 0.21 2.96 - pair_coeff @atom:906_b13_a13_d13_i13 @atom:906_b13_a13_d13_i13 lj/cut/coul/long 0.066 3.5 + pair_coeff @atom:1_b001_a001_d001_i001 @atom:1_b001_a001_d001_i001 0.061 2.94 + pair_coeff @atom:2_b002_a002_d002_i002 @atom:2_b002_a002_d002_i002 0.118 3.905 + pair_coeff @atom:3_b003_a003_d003_i003 @atom:3_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:4_b004_a004_d004_i004 @atom:4_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:5_b005_a005_d005_i005 @atom:5_b005_a005_d005_i005 0.17 3.0 + pair_coeff @atom:6_b006_a006_d006_i006 @atom:6_b006_a006_d006_i006 0.16 3.91 + pair_coeff @atom:7_b007_a007_d007_i007 @atom:7_b007_a007_d007_i007 0.0 0.0 + pair_coeff @atom:8_b008_a008_d008_i008 @atom:8_b008_a008_d008_i008 0.294 3.73 + pair_coeff @atom:9_b006_a006_d006_i006 @atom:9_b006_a006_d006_i006 0.207 3.775 + pair_coeff @atom:10_b006_a006_d006_i006 @atom:10_b006_a006_d006_i006 0.175 3.905 + pair_coeff @atom:11_b006_a006_d006_i006 @atom:11_b006_a006_d006_i006 0.16 3.91 + pair_coeff @atom:12_b006_a006_d006_i006 @atom:12_b006_a006_d006_i006 0.145 3.96 + pair_coeff @atom:13_b002_a002_d002_i002 @atom:13_b002_a002_d002_i002 0.118 3.905 + pair_coeff @atom:14_b009_a009_d009_i009 @atom:14_b009_a009_d009_i009 0.14 3.85 + pair_coeff @atom:15_b010_a010_d010_i010 @atom:15_b010_a010_d010_i010 0.08 3.85 + pair_coeff @atom:16_b011_a011_d011_i011 @atom:16_b011_a011_d011_i011 0.115 3.8 + pair_coeff @atom:17_b012_a012_d012_i012 @atom:17_b012_a012_d012_i012 0.11 3.75 + pair_coeff @atom:18_b013_a013_d013_i013 @atom:18_b013_a013_d013_i013 0.05 3.8 + pair_coeff @atom:19_b014_a014_d014_i014 @atom:19_b014_a014_d014_i014 0.105 3.75 + pair_coeff @atom:20_b005_a005_d005_i005 @atom:20_b005_a005_d005_i005 0.17 3.07 + pair_coeff @atom:21_b007_a007_d007_i007 @atom:21_b007_a007_d007_i007 0.0 0.0 + pair_coeff @atom:22_b006_a006_d006_i006 @atom:22_b006_a006_d006_i006 0.207 3.775 + pair_coeff @atom:23_b002_a002_d002_i002 @atom:23_b002_a002_d002_i002 0.118 3.905 + pair_coeff @atom:24_b015_a015_d015_i015 @atom:24_b015_a015_d015_i015 0.25 3.7 + pair_coeff @atom:25_b015_a015_d015_i015 @atom:25_b015_a015_d015_i015 0.25 3.55 + pair_coeff @atom:26_b016_a016_d016_i016 @atom:26_b016_a016_d016_i016 0.25 3.55 + pair_coeff @atom:27_b016_a016_d016_i016 @atom:27_b016_a016_d016_i016 0.25 3.55 + pair_coeff @atom:28_b017_a017_d017_i017 @atom:28_b017_a017_d017_i017 0.0 0.0 + pair_coeff @atom:29_b017_a017_d017_i017 @atom:29_b017_a017_d017_i017 0.0 0.0 + pair_coeff @atom:30_b006_a006_d006_i006 @atom:30_b006_a006_d006_i006 0.207 3.775 + pair_coeff @atom:31_b002_a002_d002_i002 @atom:31_b002_a002_d002_i002 0.118 3.905 + pair_coeff @atom:32_b006_a006_d006_i006 @atom:32_b006_a006_d006_i006 0.17 3.8 + pair_coeff @atom:33_b002_a002_d002_i002 @atom:33_b002_a002_d002_i002 0.118 3.8 + pair_coeff @atom:34_b006_a006_d006_i006 @atom:34_b006_a006_d006_i006 0.17 3.8 + pair_coeff @atom:35_b002_a002_d002_i002 @atom:35_b002_a002_d002_i002 0.118 3.8 + pair_coeff @atom:36_b018_a018_d018_i018 @atom:36_b018_a018_d018_i018 0.17 3.2 + pair_coeff @atom:37_b019_a019_d019_i019 @atom:37_b019_a019_d019_i019 0.15 3.65 + pair_coeff @atom:38_b006_a006_d006_i006 @atom:38_b006_a006_d006_i006 0.207 3.775 + pair_coeff @atom:39_b010_a010_d010_i010 @atom:39_b010_a010_d010_i010 0.08 3.85 + pair_coeff @atom:40_b013_a013_d013_i013 @atom:40_b013_a013_d013_i013 0.05 3.8 + pair_coeff @atom:41_b020_a020_d020_i020 @atom:41_b020_a020_d020_i020 0.17 3.0 + pair_coeff @atom:42_b006_a006_d006_i006 @atom:42_b006_a006_d006_i006 0.17 3.8 + pair_coeff @atom:43_b002_a002_d002_i002 @atom:43_b002_a002_d002_i002 0.118 3.8 + pair_coeff @atom:44_b002_a002_d002_i002 @atom:44_b002_a002_d002_i002 0.118 3.8 + pair_coeff @atom:45_b021_a021_d021_i021 @atom:45_b021_a021_d021_i021 0.3 3.4 + pair_coeff @atom:46_b010_a010_d010_i010 @atom:46_b010_a010_d010_i010 0.08 3.8 + pair_coeff @atom:47_b021_a021_d021_i021 @atom:47_b021_a021_d021_i021 0.3 3.47 + pair_coeff @atom:48_b013_a013_d013_i013 @atom:48_b013_a013_d013_i013 0.05 3.8 + pair_coeff @atom:49_b021_a021_d021_i021 @atom:49_b021_a021_d021_i021 0.266 3.47 + pair_coeff @atom:50_b022_a022_d022_i022 @atom:50_b022_a022_d022_i022 0.395 3.56 + pair_coeff @atom:51_b023_a023_d023_i023 @atom:51_b023_a023_d023_i023 0.28 2.93 + pair_coeff @atom:52_b006_a006_d006_i006 @atom:52_b006_a006_d006_i006 0.16 3.81 + pair_coeff @atom:53_b004_a004_d004_i004 @atom:53_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:54_b024_a024_d024_i024 @atom:54_b024_a024_d024_i024 0.17 3.25 + pair_coeff @atom:55_b003_a003_d003_i003 @atom:55_b003_a003_d003_i003 0.115 3.8 + pair_coeff @atom:56_b006_a006_d006_i006 @atom:56_b006_a006_d006_i006 0.17 3.8 + pair_coeff @atom:57_b025_a025_d025_i025 @atom:57_b025_a025_d025_i025 0.0 0.0 + pair_coeff @atom:58_b026_a026_d026_i026 @atom:58_b026_a026_d026_i026 0.02 2.556 + pair_coeff @atom:59_b027_a027_d027_i027 @atom:59_b027_a027_d027_i027 0.069 2.78 + pair_coeff @atom:60_b028_a028_d028_i028 @atom:60_b028_a028_d028_i028 0.2339 3.401 + pair_coeff @atom:61_b029_a029_d029_i029 @atom:61_b029_a029_d029_i029 0.317 3.624 + pair_coeff @atom:62_b030_a030_d030_i030 @atom:62_b030_a030_d030_i030 0.433 3.935 + pair_coeff @atom:63_b031_a031_d031_i031 @atom:63_b031_a031_d031_i031 0.1521 3.15061 + pair_coeff @atom:64_b032_a032_d032_i032 @atom:64_b032_a032_d032_i032 0.0 0.0 + pair_coeff @atom:65_b031_a031_d031_i031 @atom:65_b031_a031_d031_i031 0.155 3.15365 + pair_coeff @atom:66_b032_a032_d032_i032 @atom:66_b032_a032_d032_i032 0.0 0.0 + pair_coeff @atom:67_b033_a033_d033_i033 @atom:67_b033_a033_d033_i033 0.0 0.0 + pair_coeff @atom:68_b034_a034_d034_i034 @atom:68_b034_a034_d034_i034 0.15 3.176 + pair_coeff @atom:69_b035_a035_d035_i035 @atom:69_b035_a035_d035_i035 0.0 0.0 + pair_coeff @atom:70_b036_a036_d036_i036 @atom:70_b036_a036_d036_i036 0.1 3.27 + pair_coeff @atom:71_b037_a037_d037_i037 @atom:71_b037_a037_d037_i037 0.0 0.0 + pair_coeff @atom:72_b038_a038_d038_i038 @atom:72_b038_a038_d038_i038 0.0 0.0 + pair_coeff @atom:73_b039_a039_d039_i039 @atom:73_b039_a039_d039_i039 0.16 3.12 + pair_coeff @atom:74_b040_a040_d040_i040 @atom:74_b040_a040_d040_i040 0.0 0.0 + pair_coeff @atom:75_b041_a041_d041_i041 @atom:75_b041_a041_d041_i041 0.0 0.0 + pair_coeff @atom:76_b042_a042_d042_i042 @atom:76_b042_a042_d042_i042 0.1554 3.16557 + pair_coeff @atom:77_b043_a043_d043_i043 @atom:77_b043_a043_d043_i043 0.0 0.0 + pair_coeff @atom:78_b044_a044_d044_i044 @atom:78_b044_a044_d044_i044 0.17 3.42 + pair_coeff @atom:79_b045_a045_d045_i045 @atom:79_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:80_b013_a013_d013_i013 @atom:80_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:81_b013_a013_d013_i013 @atom:81_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:82_b013_a013_d013_i013 @atom:82_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:83_b013_a013_d013_i013 @atom:83_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:84_b013_a013_d013_i013 @atom:84_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:85_b046_a046_d046_i046 @atom:85_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:86_b047_a047_d047_i047 @atom:86_b047_a047_d047_i047 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@atom:135_b051_a051_d051_i051 @atom:135_b051_a051_d051_i051 0.066 3.5 + pair_coeff @atom:136_b046_a046_d046_i046 @atom:136_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:137_b051_a051_d051_i051 @atom:137_b051_a051_d051_i051 0.066 3.5 + pair_coeff @atom:138_b046_a046_d046_i046 @atom:138_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:139_b051_a051_d051_i051 @atom:139_b051_a051_d051_i051 0.066 3.5 + pair_coeff @atom:140_b051_a051_d051_i051 @atom:140_b051_a051_d051_i051 0.066 3.5 + pair_coeff @atom:141_b048_a048_d048_i048 @atom:141_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:142_b015_a015_d015_i015 @atom:142_b015_a015_d015_i015 0.25 3.55 + pair_coeff @atom:143_b015_a015_d015_i015 @atom:143_b015_a015_d015_i015 0.25 3.7 + pair_coeff @atom:144_b016_a016_d016_i016 @atom:144_b016_a016_d016_i016 0.25 3.55 + pair_coeff @atom:145_b016_a016_d016_i016 @atom:145_b016_a016_d016_i016 0.25 3.55 + pair_coeff @atom:146_b017_a017_d017_i017 @atom:146_b017_a017_d017_i017 0.0 0.0 + pair_coeff @atom:147_b017_a017_d017_i017 @atom:147_b017_a017_d017_i017 0.0 0.0 + pair_coeff @atom:148_b013_a013_d013_i013 @atom:148_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:149_b013_a013_d013_i013 @atom:149_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:150_b013_a013_d013_i013 @atom:150_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:151_b013_a013_d013_i013 @atom:151_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:152_b013_a013_d013_i013 @atom:152_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:153_b013_a013_d013_i013 @atom:153_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:154_b013_a013_d013_i013 @atom:154_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:155_b013_a013_d013_i013 @atom:155_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:156_b013_a013_d013_i013 @atom:156_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:157_b013_a013_d013_i013 @atom:157_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:158_b013_a013_d013_i013 @atom:158_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:159_b013_a013_d013_i013 @atom:159_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:160_b013_a013_d013_i013 @atom:160_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:161_b013_a013_d013_i013 @atom:161_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:162_b013_a013_d013_i013 @atom:162_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:163_b048_a048_d048_i048 @atom:163_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:164_b016_a016_d016_i016 @atom:164_b016_a016_d016_i016 0.25 3.55 + pair_coeff @atom:165_b013_a013_d013_i013 @atom:165_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:166_b013_a013_d013_i013 @atom:166_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:167_b013_a013_d013_i013 @atom:167_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:168_b021_a021_d021_i021 @atom:168_b021_a021_d021_i021 0.3 3.4 + pair_coeff @atom:169_b047_a047_d047_i047 @atom:169_b047_a047_d047_i047 0.076 3.55 + pair_coeff @atom:170_b048_a048_d048_i048 @atom:170_b048_a048_d048_i048 0.07 3.55 + pair_coeff 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@atom:183_b045_a045_d045_i045 @atom:183_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:184_b013_a013_d013_i013 @atom:184_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:185_b013_a013_d013_i013 @atom:185_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:186_b013_a013_d013_i013 @atom:186_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:187_b013_a013_d013_i013 @atom:187_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:188_b013_a013_d013_i013 @atom:188_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:189_b003_a003_d003_i003 @atom:189_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:190_b004_a004_d004_i004 @atom:190_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:191_b024_a024_d024_i024 @atom:191_b024_a024_d024_i024 0.17 3.25 + pair_coeff @atom:192_b045_a045_d045_i045 @atom:192_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:193_b024_a024_d024_i024 @atom:193_b024_a024_d024_i024 0.17 3.25 + pair_coeff @atom:194_b003_a003_d003_i003 @atom:194_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:195_b004_a004_d004_i004 @atom:195_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:196_b045_a045_d045_i045 @atom:196_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:197_b046_a046_d046_i046 @atom:197_b046_a046_d046_i046 0.02 2.5 + pair_coeff @atom:198_b013_a013_d013_i013 @atom:198_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:199_b013_a013_d013_i013 @atom:199_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:200_b013_a013_d013_i013 @atom:200_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:201_b013_a013_d013_i013 @atom:201_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:202_b048_a048_d048_i048 @atom:202_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:203_b019_a019_d019_i019 @atom:203_b019_a019_d019_i019 0.15 3.65 + pair_coeff @atom:204_b018_a018_d018_i018 @atom:204_b018_a018_d018_i018 0.17 3.2 + pair_coeff @atom:205_b048_a048_d048_i048 @atom:205_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:206_b021_a021_d021_i021 @atom:206_b021_a021_d021_i021 0.3 3.4 + pair_coeff 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@atom:231_b053_a053_d053_i053 @atom:231_b053_a053_d053_i053 0.17 3.25 + pair_coeff @atom:232_b054_a054_d054_i054 @atom:232_b054_a054_d054_i054 0.0 0.0 + pair_coeff @atom:233_b054_a054_d054_i054 @atom:233_b054_a054_d054_i054 0.0 0.0 + pair_coeff @atom:234_b013_a013_d013_i013 @atom:234_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:235_b013_a013_d013_i013 @atom:235_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:236_b013_a013_d013_i013 @atom:236_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:237_b013_a013_d013_i013 @atom:237_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:238_b013_a013_d013_i013 @atom:238_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:239_b013_a013_d013_i013 @atom:239_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:240_b013_a013_d013_i013 @atom:240_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:241_b013_a013_d013_i013 @atom:241_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:242_b013_a013_d013_i013 @atom:242_b013_a013_d013_i013 0.066 3.5 + pair_coeff 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@atom:255_b048_a048_d048_i048 @atom:255_b048_a048_d048_i048 0.08 3.5 + pair_coeff @atom:256_b055_a055_d055_i055 @atom:256_b055_a055_d055_i055 0.17 3.25 + pair_coeff @atom:257_b045_a045_d045_i045 @atom:257_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:258_b048_a048_d048_i048 @atom:258_b048_a048_d048_i048 0.08 3.5 + pair_coeff @atom:259_b049_a049_d049_i049 @atom:259_b049_a049_d049_i049 0.05 2.5 + pair_coeff @atom:260_b048_a048_d048_i048 @atom:260_b048_a048_d048_i048 0.08 3.5 + pair_coeff @atom:261_b049_a049_d049_i049 @atom:261_b049_a049_d049_i049 0.05 2.5 + pair_coeff @atom:262_b057_a057_d057_i057 @atom:262_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:263_b003_a003_d003_i003 @atom:263_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:264_b057_a057_d057_i057 @atom:264_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:265_b003_a003_d003_i003 @atom:265_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:266_b047_a047_d047_i047 @atom:266_b047_a047_d047_i047 0.08 3.5 + pair_coeff @atom:267_b047_a047_d047_i047 @atom:267_b047_a047_d047_i047 0.08 3.5 + pair_coeff @atom:268_b045_a045_d045_i045 @atom:268_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:269_b004_a004_d004_i004 @atom:269_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:270_b045_a045_d045_i045 @atom:270_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:271_b004_a004_d004_i004 @atom:271_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:272_b046_a046_d046_i046 @atom:272_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:273_b046_a046_d046_i046 @atom:273_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:274_b013_a013_d013_i013 @atom:274_b013_a013_d013_i013 0.08 3.5 + pair_coeff @atom:275_b046_a046_d046_i046 @atom:275_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:276_b057_a057_d057_i057 @atom:276_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:277_b003_a003_d003_i003 @atom:277_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:278_b056_a056_d056_i056 @atom:278_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:279_b048_a048_d048_i048 @atom:279_b048_a048_d048_i048 0.08 3.5 + pair_coeff @atom:280_b047_a047_d047_i047 @atom:280_b047_a047_d047_i047 0.08 3.5 + pair_coeff @atom:281_b047_a047_d047_i047 @atom:281_b047_a047_d047_i047 0.08 3.5 + pair_coeff @atom:282_b045_a045_d045_i045 @atom:282_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:283_b004_a004_d004_i004 @atom:283_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:284_b055_a055_d055_i055 @atom:284_b055_a055_d055_i055 0.17 3.25 + pair_coeff @atom:285_b045_a045_d045_i045 @atom:285_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:286_b045_a045_d045_i045 @atom:286_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:287_b046_a046_d046_i046 @atom:287_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:288_b058_a058_d058_i058 @atom:288_b058_a058_d058_i058 0.05 2.5 + pair_coeff @atom:289_b056_a056_d056_i056 @atom:289_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:290_b059_a059_d059_i059 @atom:290_b059_a059_d059_i059 0.08 3.5 + pair_coeff @atom:291_b056_a056_d056_i056 @atom:291_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:292_b060_a060_d060_i060 @atom:292_b060_a060_d060_i060 0.08 3.5 + pair_coeff @atom:293_b060_a060_d060_i060 @atom:293_b060_a060_d060_i060 0.08 3.5 + pair_coeff @atom:294_b048_a048_d048_i048 @atom:294_b048_a048_d048_i048 0.08 3.5 + pair_coeff @atom:295_b061_a061_d061_i061 @atom:295_b061_a061_d061_i061 0.17 3.25 + pair_coeff @atom:296_b062_a062_d062_i062 @atom:296_b062_a062_d062_i062 0.08 3.5 + pair_coeff @atom:297_b057_a057_d057_i057 @atom:297_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:298_b063_a063_d063_i063 @atom:298_b063_a063_d063_i063 0.05 2.5 + pair_coeff @atom:299_b055_a055_d055_i055 @atom:299_b055_a055_d055_i055 0.17 3.25 + pair_coeff @atom:300_b045_a045_d045_i045 @atom:300_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:301_b045_a045_d045_i045 @atom:301_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:302_b063_a063_d063_i063 @atom:302_b063_a063_d063_i063 0.05 2.5 + pair_coeff @atom:303_b045_a045_d045_i045 @atom:303_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:304_b057_a057_d057_i057 @atom:304_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:305_b048_a048_d048_i048 @atom:305_b048_a048_d048_i048 0.08 3.5 + pair_coeff @atom:306_b056_a056_d056_i056 @atom:306_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:307_b060_a060_d060_i060 @atom:307_b060_a060_d060_i060 0.08 3.5 + pair_coeff @atom:308_b060_a060_d060_i060 @atom:308_b060_a060_d060_i060 0.08 3.5 + pair_coeff @atom:309_b003_a003_d003_i003 @atom:309_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:310_b045_a045_d045_i045 @atom:310_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:311_b055_a055_d055_i055 @atom:311_b055_a055_d055_i055 0.17 3.25 + pair_coeff @atom:312_b045_a045_d045_i045 @atom:312_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:313_b004_a004_d004_i004 @atom:313_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:314_b013_a013_d013_i013 @atom:314_b013_a013_d013_i013 0.08 3.5 + pair_coeff @atom:315_b046_a046_d046_i046 @atom:315_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:316_b013_a013_d013_i013 @atom:316_b013_a013_d013_i013 0.08 3.5 + pair_coeff @atom:317_b046_a046_d046_i046 @atom:317_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:318_b013_a013_d013_i013 @atom:318_b013_a013_d013_i013 0.08 3.5 + pair_coeff @atom:319_b046_a046_d046_i046 @atom:319_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:320_b057_a057_d057_i057 @atom:320_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:321_b003_a003_d003_i003 @atom:321_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:322_b057_a057_d057_i057 @atom:322_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:323_b048_a048_d048_i048 @atom:323_b048_a048_d048_i048 0.08 3.5 + pair_coeff @atom:324_b047_a047_d047_i047 @atom:324_b047_a047_d047_i047 0.08 3.5 + pair_coeff @atom:325_b047_a047_d047_i047 @atom:325_b047_a047_d047_i047 0.08 3.5 + pair_coeff @atom:326_b045_a045_d045_i045 @atom:326_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:327_b004_a004_d004_i004 @atom:327_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:328_b045_a045_d045_i045 @atom:328_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:329_b055_a055_d055_i055 @atom:329_b055_a055_d055_i055 0.17 3.25 + pair_coeff @atom:330_b045_a045_d045_i045 @atom:330_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:331_b045_a045_d045_i045 @atom:331_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:332_b049_a049_d049_i049 @atom:332_b049_a049_d049_i049 0.05 2.5 + pair_coeff @atom:333_b058_a058_d058_i058 @atom:333_b058_a058_d058_i058 0.05 2.5 + pair_coeff @atom:334_b013_a013_d013_i013 @atom:334_b013_a013_d013_i013 0.08 3.5 + pair_coeff @atom:335_b046_a046_d046_i046 @atom:335_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:336_b064_a064_d064_i064 @atom:336_b064_a064_d064_i064 0.2 3.74 + pair_coeff @atom:337_b052_a052_d052_i052 @atom:337_b052_a052_d052_i052 0.21 2.96 + pair_coeff @atom:338_b020_a020_d020_i020 @atom:338_b020_a020_d020_i020 0.17 3.0 + pair_coeff @atom:339_b013_a013_d013_i013 @atom:339_b013_a013_d013_i013 0.066 3.55 + pair_coeff @atom:340_b047_a047_d047_i047 @atom:340_b047_a047_d047_i047 0.08 3.5 + pair_coeff @atom:341_b021_a021_d021_i021 @atom:341_b021_a021_d021_i021 0.3 3.4 + pair_coeff @atom:342_b047_a047_d047_i047 @atom:342_b047_a047_d047_i047 0.076 3.55 + pair_coeff @atom:343_b001_a001_d001_i001 @atom:343_b001_a001_d001_i001 0.71 3.05 + pair_coeff @atom:344_b021_a021_d021_i021 @atom:344_b021_a021_d021_i021 0.71 4.02 + pair_coeff @atom:345_b065_a065_d065_i065 @atom:345_b065_a065_d065_i065 0.71 4.28 + pair_coeff @atom:346_b066_a066_d066_i066 @atom:346_b066_a066_d066_i066 0.71 4.81 + pair_coeff @atom:347_b067_a067_d067_i067 @atom:347_b067_a067_d067_i067 0.0005 5.34 + pair_coeff @atom:348_b068_a068_d068_i068 @atom:348_b068_a068_d068_i068 0.0005 2.87 + pair_coeff @atom:349_b069_a069_d069_i069 @atom:349_b069_a069_d069_i069 0.0005 4.07 + pair_coeff @atom:350_b070_a070_d070_i070 @atom:350_b070_a070_d070_i070 0.0005 5.17 + pair_coeff @atom:351_b071_a071_d071_i071 @atom:351_b071_a071_d071_i071 0.0005 5.6 + pair_coeff @atom:352_b072_a072_d072_i072 @atom:352_b072_a072_d072_i072 0.0005 6.2 + pair_coeff @atom:353_b073_a073_d073_i073 @atom:353_b073_a073_d073_i073 0.875044 1.644471 + pair_coeff @atom:354_b074_a074_d074_i074 @atom:354_b074_a074_d074_i074 0.449657 2.412031 + pair_coeff @atom:355_b075_a075_d075_i075 @atom:355_b075_a075_d075_i075 0.118226 3.102688 + pair_coeff @atom:356_b076_a076_d076_i076 @atom:356_b076_a076_d076_i076 0.047096 3.81661 + pair_coeff @atom:357_b006_a006_d006_i006 @atom:357_b006_a006_d006_i006 0.3 4.2 + pair_coeff @atom:358_b046_a046_d046_i046 @atom:358_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:359_b015_a015_d015_i015 @atom:359_b015_a015_d015_i015 0.5 4.25 + pair_coeff @atom:360_b006_a006_d006_i006 @atom:360_b006_a006_d006_i006 0.3 4.2 + pair_coeff @atom:361_b046_a046_d046_i046 @atom:361_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:362_b005_a005_d005_i005 @atom:362_b005_a005_d005_i005 0.25 3.15 + pair_coeff @atom:363_b013_a013_d013_i013 @atom:363_b013_a013_d013_i013 0.3 4.2 + pair_coeff @atom:364_b046_a046_d046_i046 @atom:364_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:365_b019_a019_d019_i019 @atom:365_b019_a019_d019_i019 0.15 3.65 + pair_coeff @atom:366_b018_a018_d018_i018 @atom:366_b018_a018_d018_i018 0.25 3.4 + pair_coeff @atom:367_b006_a006_d006_i006 @atom:367_b006_a006_d006_i006 0.3 4.2 + pair_coeff @atom:368_b046_a046_d046_i046 @atom:368_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:369_b053_a053_d053_i053 @atom:369_b053_a053_d053_i053 0.25 3.4 + pair_coeff @atom:370_b045_a045_d045_i045 @atom:370_b045_a045_d045_i045 0.05 2.5 + pair_coeff @atom:371_b006_a006_d006_i006 @atom:371_b006_a006_d006_i006 0.3 4.2 + pair_coeff @atom:372_b046_a046_d046_i046 @atom:372_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:373_b013_a013_d013_i013 @atom:373_b013_a013_d013_i013 0.3 4.2 + pair_coeff @atom:374_b046_a046_d046_i046 @atom:374_b046_a046_d046_i046 0.05 2.5 + pair_coeff @atom:375_b033_a033_d033_i033 @atom:375_b033_a033_d033_i033 0.0 0.0 + pair_coeff @atom:376_b005_a005_d005_i005 @atom:376_b005_a005_d005_i005 0.25 3.2 + pair_coeff @atom:377_b007_a007_d007_i007 @atom:377_b007_a007_d007_i007 0.0 0.0 + pair_coeff @atom:378_b077_a077_d077_i077 @atom:378_b077_a077_d077_i077 0.4 2.81524 + pair_coeff @atom:379_b078_a078_d078_i078 @atom:379_b078_a078_d078_i078 0.2 3.11815 + pair_coeff @atom:380_b020_a020_d020_i020 @atom:380_b020_a020_d020_i020 0.14 2.9 + pair_coeff @atom:381_b064_a064_d064_i064 @atom:381_b064_a064_d064_i064 0.2 3.74 + pair_coeff @atom:382_b052_a052_d052_i052 @atom:382_b052_a052_d052_i052 0.2 3.15 + pair_coeff @atom:383_b020_a020_d020_i020 @atom:383_b020_a020_d020_i020 0.14 2.9 + pair_coeff @atom:384_b013_a013_d013_i013 @atom:384_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:385_b046_a046_d046_i046 @atom:385_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:386_b064_a064_d064_i064 @atom:386_b064_a064_d064_i064 0.2 3.74 + pair_coeff @atom:387_b052_a052_d052_i052 @atom:387_b052_a052_d052_i052 0.2 3.15 + pair_coeff @atom:388_b020_a020_d020_i020 @atom:388_b020_a020_d020_i020 0.14 2.9 + pair_coeff @atom:389_b013_a013_d013_i013 @atom:389_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:390_b046_a046_d046_i046 @atom:390_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:391_b064_a064_d064_i064 @atom:391_b064_a064_d064_i064 0.2 3.74 + pair_coeff @atom:392_b052_a052_d052_i052 @atom:392_b052_a052_d052_i052 0.2 3.15 + pair_coeff @atom:393_b020_a020_d020_i020 @atom:393_b020_a020_d020_i020 0.14 2.9 + pair_coeff @atom:394_b013_a013_d013_i013 @atom:394_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:395_b046_a046_d046_i046 @atom:395_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:396_b013_a013_d013_i013 @atom:396_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:397_b046_a046_d046_i046 @atom:397_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:398_b048_a048_d048_i048 @atom:398_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:399_b013_a013_d013_i013 @atom:399_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:400_b046_a046_d046_i046 @atom:400_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:401_b048_a048_d048_i048 @atom:401_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:402_b013_a013_d013_i013 @atom:402_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:403_b046_a046_d046_i046 @atom:403_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:404_b048_a048_d048_i048 @atom:404_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:405_b013_a013_d013_i013 @atom:405_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:406_b003_a003_d003_i003 @atom:406_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:407_b004_a004_d004_i004 @atom:407_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:408_b020_a020_d020_i020 @atom:408_b020_a020_d020_i020 0.17 3.0 + pair_coeff @atom:409_b013_a013_d013_i013 @atom:409_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:410_b046_a046_d046_i046 @atom:410_b046_a046_d046_i046 0.015 2.42 + pair_coeff @atom:411_b003_a003_d003_i003 @atom:411_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:412_b003_a003_d003_i003 @atom:412_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:413_b048_a048_d048_i048 @atom:413_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:414_b020_a020_d020_i020 @atom:414_b020_a020_d020_i020 0.17 3.0 + pair_coeff @atom:415_b079_a079_d079_i079 @atom:415_b079_a079_d079_i079 0.25 3.55 + pair_coeff @atom:416_b023_a023_d023_i023 @atom:416_b023_a023_d023_i023 0.17 2.96 + pair_coeff @atom:417_b013_a013_d013_i013 @atom:417_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:418_b046_a046_d046_i046 @atom:418_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:419_b024_a024_d024_i024 @atom:419_b024_a024_d024_i024 0.17 3.25 + pair_coeff @atom:420_b045_a045_d045_i045 @atom:420_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:421_b024_a024_d024_i024 @atom:421_b024_a024_d024_i024 0.17 3.25 + pair_coeff @atom:422_b045_a045_d045_i045 @atom:422_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:423_b013_a013_d013_i013 @atom:423_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:424_b046_a046_d046_i046 @atom:424_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:425_b013_a013_d013_i013 @atom:425_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:426_b046_a046_d046_i046 @atom:426_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:427_b013_a013_d013_i013 @atom:427_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:428_b046_a046_d046_i046 @atom:428_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:429_b048_a048_d048_i048 @atom:429_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:430_b048_a048_d048_i048 @atom:430_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:431_b013_a013_d013_i013 @atom:431_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:432_b013_a013_d013_i013 @atom:432_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:433_b013_a013_d013_i013 @atom:433_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:434_b079_a079_d079_i079 @atom:434_b079_a079_d079_i079 0.25 3.55 + pair_coeff @atom:435_b023_a023_d023_i023 @atom:435_b023_a023_d023_i023 0.17 2.96 + pair_coeff @atom:436_b022_a022_d022_i022 @atom:436_b022_a022_d022_i022 0.395 3.56 + pair_coeff @atom:437_b022_a022_d022_i022 @atom:437_b022_a022_d022_i022 0.395 3.56 + pair_coeff @atom:438_b023_a023_d023_i023 @atom:438_b023_a023_d023_i023 0.28 2.93 + pair_coeff @atom:439_b013_a013_d013_i013 @atom:439_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:440_b013_a013_d013_i013 @atom:440_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:441_b080_a080_d080_i080 @atom:441_b080_a080_d080_i080 0.07 3.55 + pair_coeff @atom:442_b060_a060_d060_i060 @atom:442_b060_a060_d060_i060 0.07 3.55 + pair_coeff @atom:443_b081_a081_d081_i081 @atom:443_b081_a081_d081_i081 0.07 3.55 + pair_coeff @atom:444_b057_a057_d057_i057 @atom:444_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:445_b045_a045_d045_i045 @atom:445_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:446_b013_a013_d013_i013 @atom:446_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:447_b082_a082_d082_i082 @atom:447_b082_a082_d082_i082 0.07 3.55 + pair_coeff @atom:448_b083_a083_d083_i083 @atom:448_b083_a083_d083_i083 0.07 3.55 + pair_coeff @atom:449_b084_a084_d084_i084 @atom:449_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:450_b082_a082_d082_i082 @atom:450_b082_a082_d082_i082 0.07 3.55 + pair_coeff @atom:451_b085_a085_d085_i085 @atom:451_b085_a085_d085_i085 0.07 3.55 + pair_coeff @atom:452_b061_a061_d061_i061 @atom:452_b061_a061_d061_i061 0.17 3.25 + pair_coeff @atom:453_b057_a057_d057_i057 @atom:453_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:454_b045_a045_d045_i045 @atom:454_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:455_b084_a084_d084_i084 @atom:455_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:456_b013_a013_d013_i013 @atom:456_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:457_b013_a013_d013_i013 @atom:457_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:458_b047_a047_d047_i047 @atom:458_b047_a047_d047_i047 0.076 3.55 + pair_coeff @atom:459_b047_a047_d047_i047 @atom:459_b047_a047_d047_i047 0.076 3.55 + pair_coeff @atom:460_b086_a086_d086_i086 @atom:460_b086_a086_d086_i086 0.07 3.55 + pair_coeff @atom:461_b056_a056_d056_i056 @atom:461_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:462_b048_a048_d048_i048 @atom:462_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:463_b048_a048_d048_i048 @atom:463_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:464_b048_a048_d048_i048 @atom:464_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:465_b049_a049_d049_i049 @atom:465_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:466_b049_a049_d049_i049 @atom:466_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:467_b049_a049_d049_i049 @atom:467_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:468_b056_a056_d056_i056 @atom:468_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:469_b048_a048_d048_i048 @atom:469_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:470_b049_a049_d049_i049 @atom:470_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:471_b056_a056_d056_i056 @atom:471_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:472_b059_a059_d059_i059 @atom:472_b059_a059_d059_i059 0.07 3.55 + pair_coeff @atom:473_b048_a048_d048_i048 @atom:473_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:474_b048_a048_d048_i048 @atom:474_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:475_b049_a049_d049_i049 @atom:475_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:476_b049_a049_d049_i049 @atom:476_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:477_b049_a049_d049_i049 @atom:477_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:478_b056_a056_d056_i056 @atom:478_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:479_b048_a048_d048_i048 @atom:479_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:480_b048_a048_d048_i048 @atom:480_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:481_b049_a049_d049_i049 @atom:481_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:482_b049_a049_d049_i049 @atom:482_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:483_b057_a057_d057_i057 @atom:483_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:484_b084_a084_d084_i084 @atom:484_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:485_b087_a087_d087_i087 @atom:485_b087_a087_d087_i087 0.07 3.55 + pair_coeff @atom:486_b045_a045_d045_i045 @atom:486_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:487_b049_a049_d049_i049 @atom:487_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:488_b049_a049_d049_i049 @atom:488_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:489_b057_a057_d057_i057 @atom:489_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:490_b061_a061_d061_i061 @atom:490_b061_a061_d061_i061 0.17 3.25 + pair_coeff @atom:491_b088_a088_d088_i088 @atom:491_b088_a088_d088_i088 0.07 3.55 + pair_coeff @atom:492_b087_a087_d087_i087 @atom:492_b087_a087_d087_i087 0.07 3.55 + pair_coeff @atom:493_b084_a084_d084_i084 @atom:493_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:494_b045_a045_d045_i045 @atom:494_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:495_b049_a049_d049_i049 @atom:495_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:496_b049_a049_d049_i049 @atom:496_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:497_b049_a049_d049_i049 @atom:497_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:498_b057_a057_d057_i057 @atom:498_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:499_b082_a082_d082_i082 @atom:499_b082_a082_d082_i082 0.07 3.55 + pair_coeff @atom:500_b061_a061_d061_i061 @atom:500_b061_a061_d061_i061 0.17 3.25 + pair_coeff @atom:501_b083_a083_d083_i083 @atom:501_b083_a083_d083_i083 0.07 3.55 + pair_coeff @atom:502_b084_a084_d084_i084 @atom:502_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:503_b045_a045_d045_i045 @atom:503_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:504_b049_a049_d049_i049 @atom:504_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:505_b049_a049_d049_i049 @atom:505_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:506_b049_a049_d049_i049 @atom:506_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:507_b020_a020_d020_i020 @atom:507_b020_a020_d020_i020 0.14 2.9 + pair_coeff @atom:508_b084_a084_d084_i084 @atom:508_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:509_b087_a087_d087_i087 @atom:509_b087_a087_d087_i087 0.076 3.55 + pair_coeff @atom:510_b049_a049_d049_i049 @atom:510_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:511_b049_a049_d049_i049 @atom:511_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:512_b020_a020_d020_i020 @atom:512_b020_a020_d020_i020 0.14 2.9 + pair_coeff @atom:513_b082_a082_d082_i082 @atom:513_b082_a082_d082_i082 0.07 3.55 + pair_coeff @atom:514_b061_a061_d061_i061 @atom:514_b061_a061_d061_i061 0.17 3.25 + pair_coeff @atom:515_b083_a083_d083_i083 @atom:515_b083_a083_d083_i083 0.07 3.55 + pair_coeff @atom:516_b084_a084_d084_i084 @atom:516_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:517_b049_a049_d049_i049 @atom:517_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:518_b049_a049_d049_i049 @atom:518_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:519_b049_a049_d049_i049 @atom:519_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:520_b020_a020_d020_i020 @atom:520_b020_a020_d020_i020 0.14 2.9 + pair_coeff @atom:521_b061_a061_d061_i061 @atom:521_b061_a061_d061_i061 0.17 3.25 + pair_coeff @atom:522_b088_a088_d088_i088 @atom:522_b088_a088_d088_i088 0.07 3.55 + pair_coeff @atom:523_b087_a087_d087_i087 @atom:523_b087_a087_d087_i087 0.07 3.55 + pair_coeff @atom:524_b084_a084_d084_i084 @atom:524_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:525_b049_a049_d049_i049 @atom:525_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:526_b049_a049_d049_i049 @atom:526_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:527_b049_a049_d049_i049 @atom:527_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:528_b057_a057_d057_i057 @atom:528_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:529_b084_a084_d084_i084 @atom:529_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:530_b087_a087_d087_i087 @atom:530_b087_a087_d087_i087 0.07 3.55 + pair_coeff @atom:531_b048_a048_d048_i048 @atom:531_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:532_b048_a048_d048_i048 @atom:532_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:533_b048_a048_d048_i048 @atom:533_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:534_b048_a048_d048_i048 @atom:534_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:535_b081_a081_d081_i081 @atom:535_b081_a081_d081_i081 0.07 3.55 + pair_coeff @atom:536_b060_a060_d060_i060 @atom:536_b060_a060_d060_i060 0.07 3.55 + pair_coeff @atom:537_b045_a045_d045_i045 @atom:537_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:538_b049_a049_d049_i049 @atom:538_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:539_b049_a049_d049_i049 @atom:539_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:540_b049_a049_d049_i049 @atom:540_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:541_b049_a049_d049_i049 @atom:541_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:542_b049_a049_d049_i049 @atom:542_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:543_b049_a049_d049_i049 @atom:543_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:544_b056_a056_d056_i056 @atom:544_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:545_b048_a048_d048_i048 @atom:545_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:546_b048_a048_d048_i048 @atom:546_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:547_b048_a048_d048_i048 @atom:547_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:548_b048_a048_d048_i048 @atom:548_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:549_b048_a048_d048_i048 @atom:549_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:550_b048_a048_d048_i048 @atom:550_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:551_b048_a048_d048_i048 @atom:551_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:552_b048_a048_d048_i048 @atom:552_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:553_b048_a048_d048_i048 @atom:553_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:554_b049_a049_d049_i049 @atom:554_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:555_b049_a049_d049_i049 @atom:555_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:556_b049_a049_d049_i049 @atom:556_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:557_b049_a049_d049_i049 @atom:557_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:558_b049_a049_d049_i049 @atom:558_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:559_b049_a049_d049_i049 @atom:559_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:560_b049_a049_d049_i049 @atom:560_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:561_b056_a056_d056_i056 @atom:561_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:562_b059_a059_d059_i059 @atom:562_b059_a059_d059_i059 0.07 3.55 + pair_coeff @atom:563_b056_a056_d056_i056 @atom:563_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:564_b060_a060_d060_i060 @atom:564_b060_a060_d060_i060 0.07 3.55 + pair_coeff @atom:565_b060_a060_d060_i060 @atom:565_b060_a060_d060_i060 0.07 3.55 + pair_coeff @atom:566_b048_a048_d048_i048 @atom:566_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:567_b061_a061_d061_i061 @atom:567_b061_a061_d061_i061 0.17 3.25 + pair_coeff @atom:568_b062_a062_d062_i062 @atom:568_b062_a062_d062_i062 0.07 3.55 + pair_coeff @atom:569_b057_a057_d057_i057 @atom:569_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:570_b049_a049_d049_i049 @atom:570_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:571_b049_a049_d049_i049 @atom:571_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:572_b049_a049_d049_i049 @atom:572_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:573_b045_a045_d045_i045 @atom:573_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:574_b016_a016_d016_i016 @atom:574_b016_a016_d016_i016 0.25 3.55 + pair_coeff @atom:575_b082_a082_d082_i082 @atom:575_b082_a082_d082_i082 0.07 3.55 + pair_coeff @atom:576_b061_a061_d061_i061 @atom:576_b061_a061_d061_i061 0.17 3.25 + pair_coeff @atom:577_b083_a083_d083_i083 @atom:577_b083_a083_d083_i083 0.07 3.55 + pair_coeff @atom:578_b084_a084_d084_i084 @atom:578_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:579_b049_a049_d049_i049 @atom:579_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:580_b049_a049_d049_i049 @atom:580_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:581_b049_a049_d049_i049 @atom:581_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:582_b056_a056_d056_i056 @atom:582_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:583_b059_a059_d059_i059 @atom:583_b059_a059_d059_i059 0.07 3.55 + pair_coeff @atom:584_b049_a049_d049_i049 @atom:584_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:585_b048_a048_d048_i048 @atom:585_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:586_b013_a013_d013_i013 @atom:586_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:587_b056_a056_d056_i056 @atom:587_b056_a056_d056_i056 0.17 3.25 + pair_coeff @atom:588_b048_a048_d048_i048 @atom:588_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:589_b048_a048_d048_i048 @atom:589_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:590_b048_a048_d048_i048 @atom:590_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:591_b048_a048_d048_i048 @atom:591_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:592_b048_a048_d048_i048 @atom:592_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:593_b048_a048_d048_i048 @atom:593_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:594_b049_a049_d049_i049 @atom:594_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:595_b049_a049_d049_i049 @atom:595_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:596_b049_a049_d049_i049 @atom:596_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:597_b049_a049_d049_i049 @atom:597_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:598_b057_a057_d057_i057 @atom:598_b057_a057_d057_i057 0.17 3.25 + pair_coeff @atom:599_b082_a082_d082_i082 @atom:599_b082_a082_d082_i082 0.07 3.55 + pair_coeff @atom:600_b061_a061_d061_i061 @atom:600_b061_a061_d061_i061 0.17 3.25 + pair_coeff @atom:601_b083_a083_d083_i083 @atom:601_b083_a083_d083_i083 0.07 3.55 + pair_coeff @atom:602_b084_a084_d084_i084 @atom:602_b084_a084_d084_i084 0.07 3.55 + pair_coeff @atom:603_b013_a013_d013_i013 @atom:603_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:604_b049_a049_d049_i049 @atom:604_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:605_b049_a049_d049_i049 @atom:605_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:606_b049_a049_d049_i049 @atom:606_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:607_b046_a046_d046_i046 @atom:607_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:608_b013_a013_d013_i013 @atom:608_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:609_b013_a013_d013_i013 @atom:609_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:610_b013_a013_d013_i013 @atom:610_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:611_b013_a013_d013_i013 @atom:611_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:612_b013_a013_d013_i013 @atom:612_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:613_b013_a013_d013_i013 @atom:613_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:614_b013_a013_d013_i013 @atom:614_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:615_b013_a013_d013_i013 @atom:615_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:616_b013_a013_d013_i013 @atom:616_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:617_b013_a013_d013_i013 @atom:617_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:618_b013_a013_d013_i013 @atom:618_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:619_b013_a013_d013_i013 @atom:619_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:620_b013_a013_d013_i013 @atom:620_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:621_b013_a013_d013_i013 @atom:621_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:622_b013_a013_d013_i013 @atom:622_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:623_b015_a015_d015_i015 @atom:623_b015_a015_d015_i015 0.25 3.55 + pair_coeff @atom:624_b017_a017_d017_i017 @atom:624_b017_a017_d017_i017 0.0 0.0 + pair_coeff @atom:625_b048_a048_d048_i048 @atom:625_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:626_b089_a089_d089_i089 @atom:626_b089_a089_d089_i089 0.105 3.75 + pair_coeff @atom:627_b090_a090_d090_i090 @atom:627_b090_a090_d090_i090 0.17 3.25 + pair_coeff @atom:628_b091_a091_d091_i091 @atom:628_b091_a091_d091_i091 0.066 3.5 + pair_coeff @atom:629_b091_a091_d091_i091 @atom:629_b091_a091_d091_i091 0.066 3.5 + pair_coeff @atom:630_b013_a013_d013_i013 @atom:630_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:631_b086_a086_d086_i086 @atom:631_b086_a086_d086_i086 0.07 3.55 + pair_coeff @atom:632_b086_a086_d086_i086 @atom:632_b086_a086_d086_i086 0.07 3.55 + pair_coeff @atom:633_b086_a086_d086_i086 @atom:633_b086_a086_d086_i086 0.07 3.55 + pair_coeff @atom:634_b086_a086_d086_i086 @atom:634_b086_a086_d086_i086 0.07 3.55 + pair_coeff @atom:635_b086_a086_d086_i086 @atom:635_b086_a086_d086_i086 0.07 3.55 + pair_coeff @atom:636_b086_a086_d086_i086 @atom:636_b086_a086_d086_i086 0.07 3.55 + pair_coeff @atom:637_b016_a016_d016_i016 @atom:637_b016_a016_d016_i016 0.25 3.55 + pair_coeff @atom:638_b092_a092_d092_i092 @atom:638_b092_a092_d092_i092 0.054 3.473 + pair_coeff @atom:639_b093_a093_d093_i093 @atom:639_b093_a093_d093_i093 0.05 3.3 + pair_coeff @atom:640_b094_a094_d094_i094 @atom:640_b094_a094_d094_i094 0.05 3.3 + pair_coeff @atom:641_b095_a095_d095_i095 @atom:641_b095_a095_d095_i095 0.076 3.55 + pair_coeff @atom:642_b013_a013_d013_i013 @atom:642_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:643_b046_a046_d046_i046 @atom:643_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:644_b096_a096_d096_i096 @atom:644_b096_a096_d096_i096 0.06 3.75 + pair_coeff @atom:645_b097_a097_d097_i097 @atom:645_b097_a097_d097_i097 0.054 3.473 + pair_coeff @atom:646_b098_a098_d098_i098 @atom:646_b098_a098_d098_i098 0.05 3.3 + pair_coeff @atom:647_b099_a099_d099_i099 @atom:647_b099_a099_d099_i099 0.05 3.3 + pair_coeff @atom:648_b100_a100_d100_i100 @atom:648_b100_a100_d100_i100 0.04 2.95 + pair_coeff @atom:649_b047_a047_d047_i047 @atom:649_b047_a047_d047_i047 0.076 3.55 + pair_coeff @atom:650_b021_a021_d021_i021 @atom:650_b021_a021_d021_i021 0.3 3.4 + pair_coeff @atom:651_b046_a046_d046_i046 @atom:651_b046_a046_d046_i046 0.03 2.42 + pair_coeff @atom:652_b091_a091_d091_i091 @atom:652_b091_a091_d091_i091 0.066 3.5 + pair_coeff @atom:653_b091_a091_d091_i091 @atom:653_b091_a091_d091_i091 0.066 3.5 + pair_coeff @atom:654_b091_a091_d091_i091 @atom:654_b091_a091_d091_i091 0.066 3.5 + pair_coeff @atom:655_b048_a048_d048_i048 @atom:655_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:656_b049_a049_d049_i049 @atom:656_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:657_b048_a048_d048_i048 @atom:657_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:658_b049_a049_d049_i049 @atom:658_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:659_b048_a048_d048_i048 @atom:659_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:660_b001_a001_d001_i001 @atom:660_b001_a001_d001_i001 0.061 2.85 + pair_coeff @atom:661_b048_a048_d048_i048 @atom:661_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:662_b001_a001_d001_i001 @atom:662_b001_a001_d001_i001 0.061 2.85 + pair_coeff @atom:663_b065_a065_d065_i065 @atom:663_b065_a065_d065_i065 0.47 3.47 + pair_coeff @atom:664_b002_a002_d002_i002 @atom:664_b002_a002_d002_i002 0.118 3.905 + pair_coeff @atom:665_b048_a048_d048_i048 @atom:665_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:666_b013_a013_d013_i013 @atom:666_b013_a013_d013_i013 0.062 3.25 + pair_coeff @atom:667_b001_a001_d001_i001 @atom:667_b001_a001_d001_i001 0.061 2.94 + pair_coeff @atom:668_b048_a048_d048_i048 @atom:668_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:669_b001_a001_d001_i001 @atom:669_b001_a001_d001_i001 0.061 2.85 + pair_coeff @atom:670_b048_a048_d048_i048 @atom:670_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:671_b065_a065_d065_i065 @atom:671_b065_a065_d065_i065 0.47 3.47 + pair_coeff @atom:672_b048_a048_d048_i048 @atom:672_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:673_b066_a066_d066_i066 @atom:673_b066_a066_d066_i066 0.6 3.75 + pair_coeff @atom:674_b091_a091_d091_i091 @atom:674_b091_a091_d091_i091 0.066 3.5 + pair_coeff @atom:675_b015_a015_d015_i015 @atom:675_b015_a015_d015_i015 0.25 3.55 + pair_coeff @atom:676_b048_a048_d048_i048 @atom:676_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:677_b048_a048_d048_i048 @atom:677_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:678_b048_a048_d048_i048 @atom:678_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:679_b048_a048_d048_i048 @atom:679_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:680_b048_a048_d048_i048 @atom:680_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:681_b049_a049_d049_i049 @atom:681_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:682_b049_a049_d049_i049 @atom:682_b049_a049_d049_i049 0.03 2.42 + pair_coeff @atom:683_b048_a048_d048_i048 @atom:683_b048_a048_d048_i048 0.05 3.55 + pair_coeff @atom:684_b055_a055_d055_i055 @atom:684_b055_a055_d055_i055 0.17 3.25 + pair_coeff @atom:685_b045_a045_d045_i045 @atom:685_b045_a045_d045_i045 0.0 0.0 + pair_coeff @atom:686_b045_a045_d045_i045 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@atom:698_b013_a013_d013_i013 0.066 3.3 + pair_coeff @atom:699_b013_a013_d013_i013 @atom:699_b013_a013_d013_i013 0.066 3.3 + pair_coeff @atom:700_b046_a046_d046_i046 @atom:700_b046_a046_d046_i046 0.015 2.5 + pair_coeff @atom:701_b102_a102_d102_i102 @atom:701_b102_a102_d102_i102 0.12 3.25 + pair_coeff @atom:702_b103_a103_d103_i103 @atom:702_b103_a103_d103_i103 0.17 2.96 + pair_coeff @atom:703_b013_a013_d013_i013 @atom:703_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:704_b046_a046_d046_i046 @atom:704_b046_a046_d046_i046 0.015 2.5 + pair_coeff @atom:705_b013_a013_d013_i013 @atom:705_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:706_b013_a013_d013_i013 @atom:706_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:707_b013_a013_d013_i013 @atom:707_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:708_b102_a102_d102_i102 @atom:708_b102_a102_d102_i102 0.12 3.25 + pair_coeff @atom:709_b048_a048_d048_i048 @atom:709_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:710_b013_a013_d013_i013 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@atom:842_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:843_b024_a024_d024_i024 @atom:843_b024_a024_d024_i024 0.17 3.25 + pair_coeff @atom:844_b048_a048_d048_i048 @atom:844_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:845_b003_a003_d003_i003 @atom:845_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:846_b004_a004_d004_i004 @atom:846_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:847_b107_a107_d107_i107 @atom:847_b107_a107_d107_i107 0.17 3.25 + pair_coeff @atom:848_b013_a013_d013_i013 @atom:848_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:849_b013_a013_d013_i013 @atom:849_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:850_b013_a013_d013_i013 @atom:850_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:851_b013_a013_d013_i013 @atom:851_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:852_b046_a046_d046_i046 @atom:852_b046_a046_d046_i046 0.015 2.42 + pair_coeff @atom:853_b003_a003_d003_i003 @atom:853_b003_a003_d003_i003 0.105 3.75 + pair_coeff @atom:854_b004_a004_d004_i004 @atom:854_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:855_b046_a046_d046_i046 @atom:855_b046_a046_d046_i046 0.015 2.42 + pair_coeff @atom:856_b013_a013_d013_i013 @atom:856_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:857_b013_a013_d013_i013 @atom:857_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:858_b013_a013_d013_i013 @atom:858_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:859_b013_a013_d013_i013 @atom:859_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:860_b013_a013_d013_i013 @atom:860_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:861_b013_a013_d013_i013 @atom:861_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:862_b013_a013_d013_i013 @atom:862_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:863_b013_a013_d013_i013 @atom:863_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:864_b013_a013_d013_i013 @atom:864_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:865_b013_a013_d013_i013 @atom:865_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:866_b108_a108_d108_i108 @atom:866_b108_a108_d108_i108 0.1 4.0 + pair_coeff @atom:867_b108_a108_d108_i108 @atom:867_b108_a108_d108_i108 0.1 4.0 + pair_coeff @atom:868_b108_a108_d108_i108 @atom:868_b108_a108_d108_i108 0.1 4.0 + pair_coeff @atom:869_b108_a108_d108_i108 @atom:869_b108_a108_d108_i108 0.1 4.0 + pair_coeff @atom:870_b045_a045_d045_i045 @atom:870_b045_a045_d045_i045 0.03 2.5 + pair_coeff @atom:871_b013_a013_d013_i013 @atom:871_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:872_b013_a013_d013_i013 @atom:872_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:873_b013_a013_d013_i013 @atom:873_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:874_b013_a013_d013_i013 @atom:874_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:875_b001_a001_d001_i001 @atom:875_b001_a001_d001_i001 0.72 3.08 + pair_coeff @atom:876_b021_a021_d021_i021 @atom:876_b021_a021_d021_i021 0.11779 4.18 + pair_coeff @atom:877_b065_a065_d065_i065 @atom:877_b065_a065_d065_i065 0.09 4.51 + pair_coeff @atom:878_b066_a066_d066_i066 @atom:878_b066_a066_d066_i066 0.07 5.15 + pair_coeff @atom:879_b068_a068_d068_i068 @atom:879_b068_a068_d068_i068 0.018279 2.7 + pair_coeff @atom:880_b069_a069_d069_i069 @atom:880_b069_a069_d069_i069 0.002772 3.35 + pair_coeff @atom:881_b070_a070_d070_i070 @atom:881_b070_a070_d070_i070 0.000328 4.06 + pair_coeff @atom:882_b071_a071_d071_i071 @atom:882_b071_a071_d071_i071 0.000171 4.32 + pair_coeff @atom:883_b072_a072_d072_i072 @atom:883_b072_a072_d072_i072 8.1e-05 4.82 + pair_coeff @atom:884_b073_a073_d073_i073 @atom:884_b073_a073_d073_i073 0.875044 2.91 + pair_coeff @atom:885_b074_a074_d074_i074 @atom:885_b074_a074_d074_i074 0.449657 3.47 + pair_coeff @atom:886_b075_a075_d075_i075 @atom:886_b075_a075_d075_i075 0.118226 3.82 + pair_coeff @atom:887_b076_a076_d076_i076 @atom:887_b076_a076_d076_i076 0.047096 4.18 + pair_coeff @atom:888_b013_a013_d013_i013 @atom:888_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:889_b013_a013_d013_i013 @atom:889_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:890_b013_a013_d013_i013 @atom:890_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:891_b013_a013_d013_i013 @atom:891_b013_a013_d013_i013 0.066 3.5 + pair_coeff @atom:892_b046_a046_d046_i046 @atom:892_b046_a046_d046_i046 0.03 2.5 + pair_coeff @atom:893_b053_a053_d053_i053 @atom:893_b053_a053_d053_i053 0.17 3.25 + pair_coeff @atom:894_b048_a048_d048_i048 @atom:894_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:895_b053_a053_d053_i053 @atom:895_b053_a053_d053_i053 0.17 3.25 + pair_coeff @atom:896_b048_a048_d048_i048 @atom:896_b048_a048_d048_i048 0.07 3.55 + pair_coeff @atom:897_b109_a109_d109_i109 @atom:897_b109_a109_d109_i109 0.076 3.55 + pair_coeff @atom:898_b109_a109_d109_i109 @atom:898_b109_a109_d109_i109 0.076 3.55 + pair_coeff @atom:899_b046_a046_d046_i046 @atom:899_b046_a046_d046_i046 0.03 2.42 + pair_coeff @atom:900_b047_a047_d047_i047 @atom:900_b047_a047_d047_i047 0.086 3.3 + pair_coeff @atom:901_b047_a047_d047_i047 @atom:901_b047_a047_d047_i047 0.086 3.3 + pair_coeff @atom:902_b047_a047_d047_i047 @atom:902_b047_a047_d047_i047 0.086 3.3 + pair_coeff @atom:903_b110_a110_d110_i110 @atom:903_b110_a110_d110_i110 0.086 3.3 + pair_coeff @atom:904_b110_a110_d110_i110 @atom:904_b110_a110_d110_i110 0.086 3.3 + pair_coeff @atom:905_b004_a004_d004_i004 @atom:905_b004_a004_d004_i004 0.21 2.96 + pair_coeff @atom:906_b013_a013_d013_i013 @atom:906_b013_a013_d013_i013 0.066 3.5 } #(end of pair_coeffs) @@ -3689,388 +3702,388 @@ OPLSAA { # ------- Bonded Interactions: ------- # http://lammps.sandia.gov/doc/bond_harmonic.html # Syntax: - # bond_coeff BondTypeName BondStyle parameters... + # bond_coeff BondTypeName parameters... write_once("In Settings") { - bond_coeff @bond:1-2 harmonic 367.0 1.38 - bond_coeff @bond:1-3 harmonic 420.0 1.357 - bond_coeff @bond:1-13 harmonic 367.0 1.36 - bond_coeff @bond:1-19 harmonic 450.0 1.279 - bond_coeff @bond:1-25 harmonic 300.0 0.3 - bond_coeff @bond:1-47 harmonic 420.0 1.34 - bond_coeff @bond:1-48 harmonic 420.0 1.354 - bond_coeff @bond:1-82 harmonic 420.0 1.354 - bond_coeff @bond:1-83 harmonic 420.0 1.354 - bond_coeff @bond:1-84 harmonic 420.0 1.354 - bond_coeff @bond:1-87 harmonic 420.0 1.354 - bond_coeff @bond:1-88 harmonic 420.0 1.354 - bond_coeff @bond:1-108 harmonic 461.0 1.57 - bond_coeff @bond:2-2 harmonic 260.0 1.526 - bond_coeff @bond:2-3 harmonic 317.0 1.522 - bond_coeff @bond:2-5 harmonic 386.0 1.425 - bond_coeff @bond:2-6 harmonic 260.0 1.526 - bond_coeff @bond:2-10 harmonic 260.0 1.526 - bond_coeff @bond:2-11 harmonic 317.0 1.5 - bond_coeff @bond:2-12 harmonic 317.0 1.51 - bond_coeff @bond:2-13 harmonic 260.0 1.526 - bond_coeff @bond:2-14 harmonic 317.0 1.5 - bond_coeff @bond:2-15 harmonic 222.0 1.81 - bond_coeff @bond:2-16 harmonic 222.0 1.81 - bond_coeff @bond:2-20 harmonic 320.0 1.425 - bond_coeff @bond:2-24 harmonic 337.0 1.449 - bond_coeff @bond:2-44 harmonic 382.0 1.448 - bond_coeff @bond:2-48 harmonic 317.0 1.51 - bond_coeff @bond:2-51 harmonic 260.0 1.526 - bond_coeff @bond:2-53 harmonic 367.0 1.471 - bond_coeff @bond:2-55 harmonic 337.0 1.463 - bond_coeff @bond:2-80 harmonic 317.0 1.495 - bond_coeff @bond:3-3 harmonic 350.0 1.51 - bond_coeff @bond:3-4 harmonic 570.0 1.229 - bond_coeff @bond:3-5 harmonic 450.0 1.364 - bond_coeff @bond:3-6 harmonic 317.0 1.522 - bond_coeff @bond:3-10 harmonic 317.0 1.522 - bond_coeff @bond:3-12 harmonic 469.0 1.4 - bond_coeff @bond:3-13 harmonic 317.0 1.522 - bond_coeff @bond:3-19 harmonic 400.0 1.444 - bond_coeff @bond:3-20 harmonic 214.0 1.327 - bond_coeff @bond:3-21 harmonic 300.0 1.79 - bond_coeff @bond:3-24 harmonic 490.0 1.335 - bond_coeff @bond:3-44 harmonic 317.0 1.522 - bond_coeff @bond:3-46 harmonic 340.0 1.09 - bond_coeff @bond:3-47 harmonic 410.0 1.444 - bond_coeff @bond:3-48 harmonic 400.0 1.49 - bond_coeff @bond:3-50 harmonic 385.0 1.46 - bond_coeff @bond:3-52 harmonic 656.0 1.25 - bond_coeff @bond:3-56 harmonic 457.0 1.358 - bond_coeff @bond:3-57 harmonic 418.0 1.388 - bond_coeff @bond:3-60 harmonic 447.0 1.419 - bond_coeff @bond:3-65 harmonic 300.0 1.98 - bond_coeff @bond:3-84 harmonic 400.0 1.49 - bond_coeff @bond:3-86 harmonic 385.0 1.46 - bond_coeff @bond:3-105 harmonic 424.0 1.383 - bond_coeff @bond:3-107 harmonic 490.0 1.335 - bond_coeff @bond:4-25 harmonic 553.0 0.3 - bond_coeff @bond:4-64 harmonic 525.0 1.48 - bond_coeff @bond:4-89 harmonic 570.0 1.229 - bond_coeff @bond:4-110 harmonic 700.0 1.171 - bond_coeff @bond:5-6 harmonic 386.0 1.425 - bond_coeff @bond:5-7 harmonic 553.0 0.945 - bond_coeff @bond:5-10 harmonic 386.0 1.425 - bond_coeff @bond:5-13 harmonic 320.0 1.41 - bond_coeff @bond:5-20 harmonic 250.0 1.47 - bond_coeff @bond:5-24 harmonic 400.0 1.38 - bond_coeff @bond:5-25 harmonic 340.0 0.3 - bond_coeff @bond:5-44 harmonic 320.0 1.45 - bond_coeff @bond:5-47 harmonic 450.0 1.37 - bond_coeff @bond:5-48 harmonic 450.0 1.364 - bond_coeff @bond:5-51 harmonic 320.0 1.38 - bond_coeff @bond:5-64 harmonic 230.0 1.61 - bond_coeff @bond:5-79 harmonic 450.0 1.67 - bond_coeff @bond:5-106 harmonic 94.0 1.8 - bond_coeff @bond:5-108 harmonic 374.0 1.64 - bond_coeff @bond:6-6 harmonic 260.0 1.526 - bond_coeff @bond:6-10 harmonic 260.0 1.526 - bond_coeff @bond:6-11 harmonic 317.0 1.5 - bond_coeff @bond:6-13 harmonic 260.0 1.526 - bond_coeff @bond:6-14 harmonic 317.0 1.5 - bond_coeff @bond:6-15 harmonic 222.0 1.81 - bond_coeff @bond:6-16 harmonic 222.0 1.81 - bond_coeff @bond:6-20 harmonic 320.0 1.425 - bond_coeff @bond:6-24 harmonic 337.0 1.449 - bond_coeff @bond:6-44 harmonic 382.0 1.448 - bond_coeff @bond:6-47 harmonic 317.0 1.51 - bond_coeff @bond:6-51 harmonic 260.0 1.526 - bond_coeff @bond:6-53 harmonic 367.0 1.471 - bond_coeff @bond:6-55 harmonic 337.0 1.463 - bond_coeff @bond:6-79 harmonic 222.0 1.81 - bond_coeff @bond:6-105 harmonic 337.0 1.475 - bond_coeff @bond:7-20 harmonic 553.0 0.945 - bond_coeff @bond:7-25 harmonic 340.0 0.1 - bond_coeff @bond:9-9 harmonic 530.0 1.34 - bond_coeff @bond:9-11 harmonic 530.0 1.34 - bond_coeff @bond:9-14 harmonic 530.0 1.34 - bond_coeff @bond:10-10 harmonic 260.0 1.526 - bond_coeff @bond:10-11 harmonic 317.0 1.5 - bond_coeff @bond:10-14 harmonic 317.0 1.5 - bond_coeff @bond:10-20 harmonic 320.0 1.425 - bond_coeff @bond:10-24 harmonic 337.0 1.449 - bond_coeff @bond:10-44 harmonic 382.0 1.448 - bond_coeff @bond:10-105 harmonic 337.0 1.475 - bond_coeff @bond:11-11 harmonic 530.0 1.34 - bond_coeff @bond:11-13 harmonic 317.0 1.5 - bond_coeff @bond:11-14 harmonic 530.0 1.34 - bond_coeff @bond:11-79 harmonic 222.0 1.76 - bond_coeff @bond:12-12 harmonic 469.0 1.4 - bond_coeff @bond:12-48 harmonic 469.0 1.4 - bond_coeff @bond:12-60 harmonic 469.0 1.4 - bond_coeff @bond:12-81 harmonic 469.0 1.4 - bond_coeff @bond:13-13 harmonic 268.0 1.529 - bond_coeff @bond:13-14 harmonic 317.0 1.5 - bond_coeff @bond:13-15 harmonic 222.0 1.81 - bond_coeff @bond:13-16 harmonic 222.0 1.81 - bond_coeff @bond:13-18 harmonic 390.0 1.43 - bond_coeff @bond:13-19 harmonic 390.0 1.47 - bond_coeff @bond:13-20 harmonic 320.0 1.41 - bond_coeff @bond:13-21 harmonic 245.0 1.781 - bond_coeff @bond:13-22 harmonic 340.0 1.79 - bond_coeff @bond:13-24 harmonic 337.0 1.449 - bond_coeff @bond:13-25 harmonic 340.0 0.3 - bond_coeff @bond:13-44 harmonic 382.0 1.448 - bond_coeff @bond:13-46 harmonic 340.0 1.09 - bond_coeff @bond:13-47 harmonic 317.0 1.51 - bond_coeff @bond:13-48 harmonic 317.0 1.51 - bond_coeff @bond:13-50 harmonic 317.0 1.51 - bond_coeff @bond:13-51 harmonic 268.0 1.529 - bond_coeff @bond:13-53 harmonic 367.0 1.471 - bond_coeff @bond:13-55 harmonic 337.0 1.463 - bond_coeff @bond:13-56 harmonic 337.0 1.449 - bond_coeff @bond:13-57 harmonic 337.0 1.475 - bond_coeff @bond:13-60 harmonic 317.0 1.51 - bond_coeff @bond:13-64 harmonic 212.0 1.843 - bond_coeff @bond:13-65 harmonic 245.0 1.945 - bond_coeff @bond:13-66 harmonic 200.0 2.19 - bond_coeff @bond:13-79 harmonic 340.0 1.77 - bond_coeff @bond:13-80 harmonic 317.0 1.495 - bond_coeff @bond:13-83 harmonic 317.0 1.504 - bond_coeff @bond:13-84 harmonic 317.0 1.504 - bond_coeff @bond:13-85 harmonic 317.0 1.504 - bond_coeff @bond:13-87 harmonic 317.0 1.495 - bond_coeff @bond:13-90 harmonic 337.0 1.449 - bond_coeff @bond:13-91 harmonic 280.0 1.51 - bond_coeff @bond:13-95 harmonic 532.8 1.46 - bond_coeff @bond:13-101 harmonic 382.0 1.448 - bond_coeff @bond:13-102 harmonic 375.0 1.49 - bond_coeff @bond:13-104 harmonic 212.0 1.82 - bond_coeff @bond:13-105 harmonic 337.0 1.475 - bond_coeff @bond:13-107 harmonic 337.0 1.449 - bond_coeff @bond:13-108 harmonic 187.0 1.86 - bond_coeff @bond:13-109 harmonic 317.0 1.51 - bond_coeff @bond:14-14 harmonic 530.0 1.34 - bond_coeff @bond:15-17 harmonic 274.0 1.336 - bond_coeff @bond:15-48 harmonic 250.0 1.74 - bond_coeff @bond:16-16 harmonic 166.0 2.038 - bond_coeff @bond:16-19 harmonic 300.0 1.685 - bond_coeff @bond:16-24 harmonic 250.0 1.73 - bond_coeff @bond:16-25 harmonic 340.0 0.5 - bond_coeff @bond:16-47 harmonic 250.0 1.76 - bond_coeff @bond:16-48 harmonic 250.0 1.76 - bond_coeff @bond:16-61 harmonic 250.0 1.73 - bond_coeff @bond:16-82 harmonic 250.0 1.76 - bond_coeff @bond:16-84 harmonic 250.0 1.74 - bond_coeff @bond:16-91 harmonic 222.0 1.81 - bond_coeff @bond:16-108 harmonic 144.0 2.15 - bond_coeff @bond:17-25 harmonic 340.0 0.1 - bond_coeff @bond:18-18 harmonic 550.0 1.12 - bond_coeff @bond:18-19 harmonic 650.0 1.157 - bond_coeff @bond:18-48 harmonic 400.0 1.41 - bond_coeff @bond:18-56 harmonic 550.0 1.24 - bond_coeff @bond:19-19 harmonic 1150.0 1.21 - bond_coeff @bond:19-21 harmonic 330.0 1.637 - bond_coeff @bond:19-46 harmonic 420.0 1.08 - bond_coeff @bond:19-47 harmonic 400.0 1.426 - bond_coeff @bond:19-48 harmonic 400.0 1.451 - bond_coeff @bond:19-50 harmonic 400.0 1.426 - bond_coeff @bond:19-65 harmonic 330.0 1.784 - bond_coeff @bond:19-88 harmonic 400.0 1.451 - bond_coeff @bond:19-91 harmonic 400.0 1.451 - bond_coeff @bond:20-20 harmonic 250.0 1.47 - bond_coeff @bond:20-21 harmonic 200.0 1.69 - bond_coeff @bond:20-24 harmonic 320.0 1.45 - bond_coeff @bond:20-25 harmonic 340.0 0.3 - bond_coeff @bond:20-44 harmonic 320.0 1.45 - bond_coeff @bond:20-47 harmonic 450.0 1.37 - bond_coeff @bond:20-48 harmonic 450.0 1.364 - bond_coeff @bond:20-51 harmonic 320.0 1.38 - bond_coeff @bond:20-60 harmonic 340.0 1.36 - bond_coeff @bond:20-61 harmonic 462.0 1.399 - bond_coeff @bond:20-64 harmonic 230.0 1.61 - bond_coeff @bond:20-82 harmonic 462.0 1.357 - bond_coeff @bond:20-84 harmonic 340.0 1.36 - bond_coeff @bond:20-108 harmonic 374.0 1.64 - bond_coeff @bond:21-25 harmonic 300.0 0.3 - bond_coeff @bond:21-47 harmonic 300.0 1.725 - bond_coeff @bond:21-48 harmonic 300.0 1.725 - bond_coeff @bond:21-82 harmonic 300.0 1.725 - bond_coeff @bond:21-83 harmonic 300.0 1.725 - bond_coeff @bond:21-84 harmonic 300.0 1.725 - bond_coeff @bond:21-87 harmonic 300.0 1.725 - bond_coeff @bond:21-88 harmonic 300.0 1.725 - bond_coeff @bond:21-108 harmonic 223.0 2.02 - bond_coeff @bond:22-23 harmonic 700.0 1.53 - bond_coeff @bond:22-25 harmonic 340.0 0.5 - bond_coeff @bond:23-25 harmonic 340.0 0.3 - bond_coeff @bond:23-79 harmonic 700.0 1.44 - bond_coeff @bond:24-25 harmonic 367.0 0.3 - bond_coeff @bond:24-45 harmonic 434.0 1.01 - bond_coeff @bond:24-48 harmonic 427.0 1.381 - bond_coeff @bond:24-59 harmonic 427.0 1.381 - bond_coeff @bond:24-79 harmonic 434.0 1.67 - bond_coeff @bond:24-84 harmonic 427.0 1.381 - bond_coeff @bond:24-88 harmonic 427.0 1.381 - bond_coeff @bond:24-91 harmonic 337.0 1.449 - bond_coeff @bond:24-103 harmonic 500.0 1.27 - bond_coeff @bond:24-106 harmonic 40.0 2.05 - bond_coeff @bond:25-25 harmonic 340.0 0.3 - bond_coeff @bond:25-44 harmonic 340.0 0.3 - bond_coeff @bond:25-45 harmonic 340.0 0.1 - bond_coeff @bond:25-46 harmonic 340.0 0.3 - bond_coeff @bond:25-47 harmonic 340.0 0.3 - bond_coeff @bond:25-48 harmonic 367.0 0.3 - bond_coeff @bond:25-49 harmonic 340.0 0.3 - bond_coeff @bond:25-53 harmonic 340.0 0.3 - bond_coeff @bond:25-56 harmonic 367.0 0.3 - bond_coeff @bond:25-61 harmonic 367.0 0.3 - bond_coeff @bond:25-65 harmonic 300.0 0.3 - bond_coeff @bond:25-103 harmonic 340.0 0.1 - bond_coeff @bond:31-32 harmonic 600.0 0.9572 - bond_coeff @bond:31-33 harmonic 900.0 0.15 - bond_coeff @bond:31-106 harmonic 40.0 2.05 - bond_coeff @bond:34-35 harmonic 529.6 0.9572 - bond_coeff @bond:36-37 harmonic 600.0 0.9572 - bond_coeff @bond:36-38 harmonic 900.0 0.175 - bond_coeff @bond:39-40 harmonic 600.0 0.9572 - bond_coeff @bond:39-41 harmonic 900.0 0.7 - bond_coeff @bond:42-43 harmonic 600.0 1.0 - bond_coeff @bond:44-44 harmonic 350.0 1.445 - bond_coeff @bond:44-45 harmonic 434.0 1.01 - bond_coeff @bond:44-48 harmonic 481.0 1.34 - bond_coeff @bond:44-79 harmonic 340.0 1.77 - bond_coeff @bond:44-91 harmonic 382.0 1.448 - bond_coeff @bond:44-108 harmonic 266.0 1.74 - bond_coeff @bond:45-53 harmonic 434.0 1.01 - bond_coeff @bond:45-55 harmonic 434.0 1.01 - bond_coeff @bond:45-56 harmonic 434.0 1.01 - bond_coeff @bond:45-57 harmonic 434.0 1.01 - bond_coeff @bond:45-101 harmonic 434.0 1.01 - bond_coeff @bond:45-105 harmonic 434.0 1.01 - bond_coeff @bond:45-108 harmonic 166.0 1.48 - bond_coeff @bond:46-47 harmonic 340.0 1.08 - bond_coeff @bond:46-50 harmonic 340.0 1.08 - bond_coeff @bond:46-51 harmonic 340.0 1.09 - bond_coeff @bond:46-80 harmonic 340.0 1.08 - bond_coeff @bond:46-91 harmonic 340.0 1.088 - bond_coeff @bond:46-95 harmonic 532.8 1.084 - bond_coeff @bond:46-108 harmonic 166.0 1.48 - bond_coeff @bond:46-109 harmonic 340.0 1.08 - bond_coeff @bond:47-47 harmonic 549.0 1.34 - bond_coeff @bond:47-48 harmonic 427.0 1.433 - bond_coeff @bond:47-50 harmonic 549.0 1.34 - bond_coeff @bond:47-57 harmonic 448.0 1.365 - bond_coeff @bond:47-58 harmonic 367.0 1.08 - bond_coeff @bond:47-65 harmonic 300.0 1.9 - bond_coeff @bond:47-66 harmonic 250.0 2.08 - bond_coeff @bond:47-86 harmonic 385.0 1.46 - bond_coeff @bond:47-91 harmonic 317.0 1.51 - bond_coeff @bond:47-105 harmonic 448.0 1.365 - bond_coeff @bond:47-110 harmonic 700.0 1.305 - bond_coeff @bond:48-48 harmonic 469.0 1.4 - bond_coeff @bond:48-49 harmonic 367.0 1.08 - 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1.394 - bond_coeff @bond:61-88 harmonic 410.0 1.32 - bond_coeff @bond:62-63 harmonic 367.0 1.08 - bond_coeff @bond:62-105 harmonic 440.0 1.371 - bond_coeff @bond:63-82 harmonic 367.0 1.08 - bond_coeff @bond:64-108 harmonic 108.0 2.25 - bond_coeff @bond:65-82 harmonic 300.0 1.87 - bond_coeff @bond:65-83 harmonic 300.0 1.87 - bond_coeff @bond:65-84 harmonic 300.0 1.87 - bond_coeff @bond:65-87 harmonic 300.0 1.87 - bond_coeff @bond:65-88 harmonic 300.0 1.87 - bond_coeff @bond:65-108 harmonic 151.0 2.19 - bond_coeff @bond:66-82 harmonic 250.0 2.08 - bond_coeff @bond:66-83 harmonic 250.0 2.08 - bond_coeff @bond:66-84 harmonic 250.0 2.08 - bond_coeff @bond:66-87 harmonic 250.0 2.08 - bond_coeff @bond:66-88 harmonic 250.0 2.08 - bond_coeff @bond:66-108 harmonic 108.0 2.44 - bond_coeff @bond:77-78 harmonic 500.0 1.8 - bond_coeff @bond:80-84 harmonic 546.0 1.352 - bond_coeff @bond:82-86 harmonic 385.0 1.46 - bond_coeff @bond:82-87 harmonic 520.0 1.37 - bond_coeff @bond:83-84 harmonic 520.0 1.37 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@bond:047_058 367.0 1.08 + bond_coeff @bond:047_065 300.0 1.9 + bond_coeff @bond:047_066 250.0 2.08 + bond_coeff @bond:047_086 385.0 1.46 + bond_coeff @bond:047_091 317.0 1.51 + bond_coeff @bond:047_105 448.0 1.365 + bond_coeff @bond:047_110 700.0 1.305 + bond_coeff @bond:048_048 469.0 1.4 + bond_coeff @bond:048_049 367.0 1.08 + bond_coeff @bond:048_050 427.0 1.433 + bond_coeff @bond:048_053 400.0 1.45 + bond_coeff @bond:048_055 481.0 1.34 + bond_coeff @bond:048_056 483.0 1.339 + bond_coeff @bond:048_057 427.0 1.381 + bond_coeff @bond:048_060 469.0 1.404 + bond_coeff @bond:048_061 414.0 1.391 + bond_coeff @bond:048_064 220.0 1.78 + bond_coeff @bond:048_065 300.0 1.87 + bond_coeff @bond:048_066 250.0 2.08 + bond_coeff @bond:048_079 340.0 1.77 + bond_coeff @bond:048_081 469.0 1.4 + bond_coeff @bond:048_084 546.0 1.367 + bond_coeff @bond:048_086 469.0 1.4 + bond_coeff @bond:048_088 469.0 1.421 + bond_coeff @bond:048_091 317.0 1.49 + bond_coeff @bond:048_101 382.0 1.385 + bond_coeff @bond:048_102 400.0 1.46 + bond_coeff @bond:048_109 427.0 1.433 + bond_coeff @bond:049_059 367.0 1.08 + bond_coeff @bond:049_062 340.0 1.08 + bond_coeff @bond:049_082 367.0 1.08 + bond_coeff @bond:049_083 367.0 1.08 + bond_coeff @bond:049_084 367.0 1.08 + bond_coeff @bond:049_085 367.0 1.08 + bond_coeff @bond:049_087 367.0 1.08 + bond_coeff @bond:049_088 367.0 1.08 + bond_coeff @bond:050_050 385.0 1.46 + bond_coeff @bond:050_056 457.0 1.29 + bond_coeff @bond:050_084 549.0 1.365 + bond_coeff @bond:050_109 385.0 1.46 + bond_coeff @bond:051_105 337.0 1.475 + bond_coeff @bond:052_064 525.0 1.48 + bond_coeff @bond:053_054 434.0 1.01 + bond_coeff @bond:054_055 434.0 1.01 + bond_coeff @bond:055_059 481.0 1.34 + bond_coeff @bond:055_082 481.0 1.34 + bond_coeff @bond:056_056 500.0 1.32 + bond_coeff @bond:056_059 502.0 1.324 + bond_coeff @bond:056_060 461.0 1.354 + bond_coeff @bond:056_082 461.0 1.354 + bond_coeff @bond:056_086 483.0 1.339 + bond_coeff @bond:056_103 550.0 1.21 + bond_coeff @bond:056_109 457.0 1.29 + bond_coeff @bond:057_060 436.0 1.374 + bond_coeff @bond:057_061 400.0 1.349 + bond_coeff @bond:057_062 440.0 1.371 + bond_coeff @bond:057_081 428.0 1.38 + bond_coeff @bond:057_082 477.0 1.343 + bond_coeff @bond:057_084 427.0 1.381 + bond_coeff @bond:057_085 427.0 1.381 + bond_coeff @bond:057_086 385.0 1.44 + bond_coeff @bond:058_083 367.0 1.08 + bond_coeff @bond:058_084 367.0 1.08 + bond_coeff @bond:059_063 367.0 1.08 + bond_coeff @bond:060_060 520.0 1.37 + bond_coeff @bond:060_061 414.0 1.391 + bond_coeff @bond:060_080 388.0 1.459 + bond_coeff @bond:060_081 447.0 1.419 + bond_coeff @bond:060_087 469.0 1.424 + bond_coeff @bond:060_105 436.0 1.374 + bond_coeff @bond:061_061 400.0 1.28 + bond_coeff @bond:061_062 529.0 1.304 + bond_coeff @bond:061_082 488.0 1.335 + bond_coeff @bond:061_083 410.0 1.394 + bond_coeff @bond:061_084 410.0 1.394 + bond_coeff @bond:061_088 410.0 1.32 + bond_coeff @bond:062_063 367.0 1.08 + bond_coeff @bond:062_105 440.0 1.371 + bond_coeff @bond:063_082 367.0 1.08 + bond_coeff @bond:064_108 108.0 2.25 + bond_coeff @bond:065_082 300.0 1.87 + bond_coeff @bond:065_083 300.0 1.87 + bond_coeff @bond:065_084 300.0 1.87 + bond_coeff @bond:065_087 300.0 1.87 + bond_coeff @bond:065_088 300.0 1.87 + bond_coeff @bond:065_108 151.0 2.19 + bond_coeff @bond:066_082 250.0 2.08 + bond_coeff @bond:066_083 250.0 2.08 + bond_coeff @bond:066_084 250.0 2.08 + bond_coeff @bond:066_087 250.0 2.08 + bond_coeff @bond:066_088 250.0 2.08 + bond_coeff @bond:066_108 108.0 2.44 + bond_coeff @bond:077_078 500.0 1.8 + bond_coeff @bond:080_084 546.0 1.352 + bond_coeff @bond:082_086 385.0 1.46 + bond_coeff @bond:082_087 520.0 1.37 + bond_coeff @bond:083_084 520.0 1.37 + bond_coeff @bond:083_086 385.0 1.46 + bond_coeff @bond:084_084 512.0 1.375 + bond_coeff @bond:084_086 385.0 1.46 + bond_coeff @bond:084_087 546.0 1.367 + bond_coeff @bond:084_088 520.0 1.37 + bond_coeff @bond:085_085 520.0 1.37 + bond_coeff @bond:086_086 385.0 1.46 + bond_coeff @bond:086_087 385.0 1.46 + bond_coeff @bond:086_088 385.0 1.46 + bond_coeff @bond:087_087 469.0 1.424 + bond_coeff @bond:087_088 469.0 1.424 + bond_coeff @bond:089_090 490.0 1.335 + bond_coeff @bond:089_091 317.0 1.522 + bond_coeff @bond:090_091 337.0 1.449 + bond_coeff @bond:091_091 260.0 1.52 + bond_coeff @bond:102_103 550.0 1.225 + bond_coeff @bond:108_108 94.0 2.32 + bond_coeff @bond:109_109 549.0 1.345 } #(end of bond_coeffs) # Rules for assigning bond types by atom type: @@ -4078,385 +4091,385 @@ OPLSAA { # (* = wildcard) write_once("Data Bonds By Type") { - @bond:1-2 @atom:*_b1_a*_d*_i* @atom:*_b2_a*_d*_i* - @bond:1-3 @atom:*_b1_a*_d*_i* @atom:*_b3_a*_d*_i* - @bond:1-13 @atom:*_b1_a*_d*_i* @atom:*_b13_a*_d*_i* - @bond:1-19 @atom:*_b1_a*_d*_i* @atom:*_b19_a*_d*_i* - @bond:1-25 @atom:*_b1_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:1-47 @atom:*_b1_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:1-48 @atom:*_b1_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:1-82 @atom:*_b1_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:1-83 @atom:*_b1_a*_d*_i* @atom:*_b83_a*_d*_i* - @bond:1-84 @atom:*_b1_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:1-87 @atom:*_b1_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:1-88 @atom:*_b1_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:1-108 @atom:*_b1_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:2-2 @atom:*_b2_a*_d*_i* @atom:*_b2_a*_d*_i* - @bond:2-3 @atom:*_b2_a*_d*_i* @atom:*_b3_a*_d*_i* - @bond:2-5 @atom:*_b2_a*_d*_i* @atom:*_b5_a*_d*_i* - @bond:2-6 @atom:*_b2_a*_d*_i* @atom:*_b6_a*_d*_i* - @bond:2-10 @atom:*_b2_a*_d*_i* @atom:*_b10_a*_d*_i* - @bond:2-11 @atom:*_b2_a*_d*_i* @atom:*_b11_a*_d*_i* - @bond:2-12 @atom:*_b2_a*_d*_i* @atom:*_b12_a*_d*_i* - @bond:2-13 @atom:*_b2_a*_d*_i* @atom:*_b13_a*_d*_i* - @bond:2-14 @atom:*_b2_a*_d*_i* @atom:*_b14_a*_d*_i* - @bond:2-15 @atom:*_b2_a*_d*_i* @atom:*_b15_a*_d*_i* - @bond:2-16 @atom:*_b2_a*_d*_i* @atom:*_b16_a*_d*_i* - @bond:2-20 @atom:*_b2_a*_d*_i* @atom:*_b20_a*_d*_i* - @bond:2-24 @atom:*_b2_a*_d*_i* @atom:*_b24_a*_d*_i* - @bond:2-44 @atom:*_b2_a*_d*_i* @atom:*_b44_a*_d*_i* - @bond:2-48 @atom:*_b2_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:2-51 @atom:*_b2_a*_d*_i* @atom:*_b51_a*_d*_i* - @bond:2-53 @atom:*_b2_a*_d*_i* @atom:*_b53_a*_d*_i* - @bond:2-55 @atom:*_b2_a*_d*_i* @atom:*_b55_a*_d*_i* - @bond:2-80 @atom:*_b2_a*_d*_i* @atom:*_b80_a*_d*_i* - @bond:3-3 @atom:*_b3_a*_d*_i* @atom:*_b3_a*_d*_i* - @bond:3-4 @atom:*_b3_a*_d*_i* @atom:*_b4_a*_d*_i* - @bond:3-5 @atom:*_b3_a*_d*_i* @atom:*_b5_a*_d*_i* - @bond:3-6 @atom:*_b3_a*_d*_i* @atom:*_b6_a*_d*_i* - @bond:3-10 @atom:*_b3_a*_d*_i* @atom:*_b10_a*_d*_i* - @bond:3-12 @atom:*_b3_a*_d*_i* @atom:*_b12_a*_d*_i* - @bond:3-13 @atom:*_b3_a*_d*_i* @atom:*_b13_a*_d*_i* - @bond:3-19 @atom:*_b3_a*_d*_i* @atom:*_b19_a*_d*_i* - @bond:3-20 @atom:*_b3_a*_d*_i* @atom:*_b20_a*_d*_i* - @bond:3-21 @atom:*_b3_a*_d*_i* @atom:*_b21_a*_d*_i* - @bond:3-24 @atom:*_b3_a*_d*_i* @atom:*_b24_a*_d*_i* - @bond:3-44 @atom:*_b3_a*_d*_i* @atom:*_b44_a*_d*_i* - @bond:3-46 @atom:*_b3_a*_d*_i* @atom:*_b46_a*_d*_i* - @bond:3-47 @atom:*_b3_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:3-48 @atom:*_b3_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:3-50 @atom:*_b3_a*_d*_i* @atom:*_b50_a*_d*_i* - @bond:3-52 @atom:*_b3_a*_d*_i* @atom:*_b52_a*_d*_i* - @bond:3-56 @atom:*_b3_a*_d*_i* @atom:*_b56_a*_d*_i* - @bond:3-57 @atom:*_b3_a*_d*_i* @atom:*_b57_a*_d*_i* - @bond:3-60 @atom:*_b3_a*_d*_i* @atom:*_b60_a*_d*_i* - @bond:3-65 @atom:*_b3_a*_d*_i* @atom:*_b65_a*_d*_i* - @bond:3-84 @atom:*_b3_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:3-86 @atom:*_b3_a*_d*_i* @atom:*_b86_a*_d*_i* - @bond:3-105 @atom:*_b3_a*_d*_i* @atom:*_b105_a*_d*_i* - @bond:3-107 @atom:*_b3_a*_d*_i* @atom:*_b107_a*_d*_i* - @bond:4-25 @atom:*_b4_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:4-64 @atom:*_b4_a*_d*_i* @atom:*_b64_a*_d*_i* - @bond:4-89 @atom:*_b4_a*_d*_i* @atom:*_b89_a*_d*_i* - @bond:4-110 @atom:*_b4_a*_d*_i* @atom:*_b110_a*_d*_i* - @bond:5-6 @atom:*_b5_a*_d*_i* @atom:*_b6_a*_d*_i* - @bond:5-7 @atom:*_b5_a*_d*_i* @atom:*_b7_a*_d*_i* - @bond:5-10 @atom:*_b5_a*_d*_i* @atom:*_b10_a*_d*_i* - @bond:5-13 @atom:*_b5_a*_d*_i* @atom:*_b13_a*_d*_i* - @bond:5-20 @atom:*_b5_a*_d*_i* @atom:*_b20_a*_d*_i* - @bond:5-24 @atom:*_b5_a*_d*_i* @atom:*_b24_a*_d*_i* - @bond:5-25 @atom:*_b5_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:5-44 @atom:*_b5_a*_d*_i* @atom:*_b44_a*_d*_i* - @bond:5-47 @atom:*_b5_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:5-48 @atom:*_b5_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:5-51 @atom:*_b5_a*_d*_i* @atom:*_b51_a*_d*_i* - @bond:5-64 @atom:*_b5_a*_d*_i* @atom:*_b64_a*_d*_i* - @bond:5-79 @atom:*_b5_a*_d*_i* @atom:*_b79_a*_d*_i* - @bond:5-106 @atom:*_b5_a*_d*_i* @atom:*_b106_a*_d*_i* - @bond:5-108 @atom:*_b5_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:6-6 @atom:*_b6_a*_d*_i* @atom:*_b6_a*_d*_i* - @bond:6-10 @atom:*_b6_a*_d*_i* @atom:*_b10_a*_d*_i* - @bond:6-11 @atom:*_b6_a*_d*_i* @atom:*_b11_a*_d*_i* - @bond:6-13 @atom:*_b6_a*_d*_i* @atom:*_b13_a*_d*_i* - @bond:6-14 @atom:*_b6_a*_d*_i* @atom:*_b14_a*_d*_i* - @bond:6-15 @atom:*_b6_a*_d*_i* @atom:*_b15_a*_d*_i* - @bond:6-16 @atom:*_b6_a*_d*_i* @atom:*_b16_a*_d*_i* - @bond:6-20 @atom:*_b6_a*_d*_i* @atom:*_b20_a*_d*_i* - @bond:6-24 @atom:*_b6_a*_d*_i* @atom:*_b24_a*_d*_i* - @bond:6-44 @atom:*_b6_a*_d*_i* @atom:*_b44_a*_d*_i* - @bond:6-47 @atom:*_b6_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:6-51 @atom:*_b6_a*_d*_i* @atom:*_b51_a*_d*_i* - @bond:6-53 @atom:*_b6_a*_d*_i* @atom:*_b53_a*_d*_i* - @bond:6-55 @atom:*_b6_a*_d*_i* @atom:*_b55_a*_d*_i* - @bond:6-79 @atom:*_b6_a*_d*_i* @atom:*_b79_a*_d*_i* - @bond:6-105 @atom:*_b6_a*_d*_i* @atom:*_b105_a*_d*_i* - @bond:7-20 @atom:*_b7_a*_d*_i* @atom:*_b20_a*_d*_i* - @bond:7-25 @atom:*_b7_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:9-9 @atom:*_b9_a*_d*_i* @atom:*_b9_a*_d*_i* - @bond:9-11 @atom:*_b9_a*_d*_i* @atom:*_b11_a*_d*_i* - @bond:9-14 @atom:*_b9_a*_d*_i* @atom:*_b14_a*_d*_i* - @bond:10-10 @atom:*_b10_a*_d*_i* @atom:*_b10_a*_d*_i* - @bond:10-11 @atom:*_b10_a*_d*_i* @atom:*_b11_a*_d*_i* - @bond:10-14 @atom:*_b10_a*_d*_i* @atom:*_b14_a*_d*_i* - @bond:10-20 @atom:*_b10_a*_d*_i* @atom:*_b20_a*_d*_i* - @bond:10-24 @atom:*_b10_a*_d*_i* @atom:*_b24_a*_d*_i* - @bond:10-44 @atom:*_b10_a*_d*_i* @atom:*_b44_a*_d*_i* - @bond:10-105 @atom:*_b10_a*_d*_i* @atom:*_b105_a*_d*_i* - @bond:11-11 @atom:*_b11_a*_d*_i* @atom:*_b11_a*_d*_i* - @bond:11-13 @atom:*_b11_a*_d*_i* @atom:*_b13_a*_d*_i* - @bond:11-14 @atom:*_b11_a*_d*_i* @atom:*_b14_a*_d*_i* - @bond:11-79 @atom:*_b11_a*_d*_i* @atom:*_b79_a*_d*_i* - @bond:12-12 @atom:*_b12_a*_d*_i* @atom:*_b12_a*_d*_i* - @bond:12-48 @atom:*_b12_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:12-60 @atom:*_b12_a*_d*_i* @atom:*_b60_a*_d*_i* - @bond:12-81 @atom:*_b12_a*_d*_i* @atom:*_b81_a*_d*_i* - @bond:13-13 @atom:*_b13_a*_d*_i* @atom:*_b13_a*_d*_i* - @bond:13-14 @atom:*_b13_a*_d*_i* @atom:*_b14_a*_d*_i* - @bond:13-15 @atom:*_b13_a*_d*_i* @atom:*_b15_a*_d*_i* - @bond:13-16 @atom:*_b13_a*_d*_i* @atom:*_b16_a*_d*_i* - @bond:13-18 @atom:*_b13_a*_d*_i* @atom:*_b18_a*_d*_i* - @bond:13-19 @atom:*_b13_a*_d*_i* @atom:*_b19_a*_d*_i* - @bond:13-20 @atom:*_b13_a*_d*_i* @atom:*_b20_a*_d*_i* - @bond:13-21 @atom:*_b13_a*_d*_i* @atom:*_b21_a*_d*_i* - @bond:13-22 @atom:*_b13_a*_d*_i* @atom:*_b22_a*_d*_i* - @bond:13-24 @atom:*_b13_a*_d*_i* @atom:*_b24_a*_d*_i* - @bond:13-25 @atom:*_b13_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:13-44 @atom:*_b13_a*_d*_i* @atom:*_b44_a*_d*_i* - @bond:13-46 @atom:*_b13_a*_d*_i* @atom:*_b46_a*_d*_i* - @bond:13-47 @atom:*_b13_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:13-48 @atom:*_b13_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:13-50 @atom:*_b13_a*_d*_i* @atom:*_b50_a*_d*_i* - @bond:13-51 @atom:*_b13_a*_d*_i* @atom:*_b51_a*_d*_i* - @bond:13-53 @atom:*_b13_a*_d*_i* @atom:*_b53_a*_d*_i* - @bond:13-55 @atom:*_b13_a*_d*_i* @atom:*_b55_a*_d*_i* - @bond:13-56 @atom:*_b13_a*_d*_i* @atom:*_b56_a*_d*_i* - @bond:13-57 @atom:*_b13_a*_d*_i* @atom:*_b57_a*_d*_i* - @bond:13-60 @atom:*_b13_a*_d*_i* @atom:*_b60_a*_d*_i* - @bond:13-64 @atom:*_b13_a*_d*_i* @atom:*_b64_a*_d*_i* - @bond:13-65 @atom:*_b13_a*_d*_i* @atom:*_b65_a*_d*_i* - @bond:13-66 @atom:*_b13_a*_d*_i* @atom:*_b66_a*_d*_i* - @bond:13-79 @atom:*_b13_a*_d*_i* @atom:*_b79_a*_d*_i* - @bond:13-80 @atom:*_b13_a*_d*_i* @atom:*_b80_a*_d*_i* - @bond:13-83 @atom:*_b13_a*_d*_i* @atom:*_b83_a*_d*_i* - @bond:13-84 @atom:*_b13_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:13-85 @atom:*_b13_a*_d*_i* @atom:*_b85_a*_d*_i* - @bond:13-87 @atom:*_b13_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:13-90 @atom:*_b13_a*_d*_i* @atom:*_b90_a*_d*_i* - @bond:13-91 @atom:*_b13_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:13-95 @atom:*_b13_a*_d*_i* @atom:*_b95_a*_d*_i* - @bond:13-101 @atom:*_b13_a*_d*_i* @atom:*_b101_a*_d*_i* - @bond:13-102 @atom:*_b13_a*_d*_i* @atom:*_b102_a*_d*_i* - @bond:13-104 @atom:*_b13_a*_d*_i* @atom:*_b104_a*_d*_i* - @bond:13-105 @atom:*_b13_a*_d*_i* @atom:*_b105_a*_d*_i* - @bond:13-107 @atom:*_b13_a*_d*_i* @atom:*_b107_a*_d*_i* - @bond:13-108 @atom:*_b13_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:13-109 @atom:*_b13_a*_d*_i* @atom:*_b109_a*_d*_i* - @bond:14-14 @atom:*_b14_a*_d*_i* @atom:*_b14_a*_d*_i* - @bond:15-17 @atom:*_b15_a*_d*_i* @atom:*_b17_a*_d*_i* - @bond:15-48 @atom:*_b15_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:16-16 @atom:*_b16_a*_d*_i* @atom:*_b16_a*_d*_i* - @bond:16-19 @atom:*_b16_a*_d*_i* @atom:*_b19_a*_d*_i* - @bond:16-24 @atom:*_b16_a*_d*_i* @atom:*_b24_a*_d*_i* - @bond:16-25 @atom:*_b16_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:16-47 @atom:*_b16_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:16-48 @atom:*_b16_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:16-61 @atom:*_b16_a*_d*_i* @atom:*_b61_a*_d*_i* - @bond:16-82 @atom:*_b16_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:16-84 @atom:*_b16_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:16-91 @atom:*_b16_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:16-108 @atom:*_b16_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:17-25 @atom:*_b17_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:18-18 @atom:*_b18_a*_d*_i* @atom:*_b18_a*_d*_i* - @bond:18-19 @atom:*_b18_a*_d*_i* @atom:*_b19_a*_d*_i* - @bond:18-48 @atom:*_b18_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:18-56 @atom:*_b18_a*_d*_i* @atom:*_b56_a*_d*_i* - @bond:19-19 @atom:*_b19_a*_d*_i* @atom:*_b19_a*_d*_i* - @bond:19-21 @atom:*_b19_a*_d*_i* @atom:*_b21_a*_d*_i* - @bond:19-46 @atom:*_b19_a*_d*_i* @atom:*_b46_a*_d*_i* - @bond:19-47 @atom:*_b19_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:19-48 @atom:*_b19_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:19-50 @atom:*_b19_a*_d*_i* @atom:*_b50_a*_d*_i* - @bond:19-65 @atom:*_b19_a*_d*_i* @atom:*_b65_a*_d*_i* - @bond:19-88 @atom:*_b19_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:19-91 @atom:*_b19_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:20-20 @atom:*_b20_a*_d*_i* @atom:*_b20_a*_d*_i* - @bond:20-21 @atom:*_b20_a*_d*_i* @atom:*_b21_a*_d*_i* - @bond:20-24 @atom:*_b20_a*_d*_i* @atom:*_b24_a*_d*_i* - @bond:20-25 @atom:*_b20_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:20-44 @atom:*_b20_a*_d*_i* @atom:*_b44_a*_d*_i* - @bond:20-47 @atom:*_b20_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:20-48 @atom:*_b20_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:20-51 @atom:*_b20_a*_d*_i* @atom:*_b51_a*_d*_i* - @bond:20-60 @atom:*_b20_a*_d*_i* @atom:*_b60_a*_d*_i* - @bond:20-61 @atom:*_b20_a*_d*_i* @atom:*_b61_a*_d*_i* - @bond:20-64 @atom:*_b20_a*_d*_i* @atom:*_b64_a*_d*_i* - @bond:20-82 @atom:*_b20_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:20-84 @atom:*_b20_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:20-108 @atom:*_b20_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:21-25 @atom:*_b21_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:21-47 @atom:*_b21_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:21-48 @atom:*_b21_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:21-82 @atom:*_b21_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:21-83 @atom:*_b21_a*_d*_i* @atom:*_b83_a*_d*_i* - @bond:21-84 @atom:*_b21_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:21-87 @atom:*_b21_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:21-88 @atom:*_b21_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:21-108 @atom:*_b21_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:22-23 @atom:*_b22_a*_d*_i* @atom:*_b23_a*_d*_i* - @bond:22-25 @atom:*_b22_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:23-25 @atom:*_b23_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:23-79 @atom:*_b23_a*_d*_i* @atom:*_b79_a*_d*_i* - @bond:24-25 @atom:*_b24_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:24-45 @atom:*_b24_a*_d*_i* @atom:*_b45_a*_d*_i* - @bond:24-48 @atom:*_b24_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:24-59 @atom:*_b24_a*_d*_i* @atom:*_b59_a*_d*_i* - @bond:24-79 @atom:*_b24_a*_d*_i* @atom:*_b79_a*_d*_i* - @bond:24-84 @atom:*_b24_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:24-88 @atom:*_b24_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:24-91 @atom:*_b24_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:24-103 @atom:*_b24_a*_d*_i* @atom:*_b103_a*_d*_i* - @bond:24-106 @atom:*_b24_a*_d*_i* @atom:*_b106_a*_d*_i* - @bond:25-25 @atom:*_b25_a*_d*_i* @atom:*_b25_a*_d*_i* - @bond:25-44 @atom:*_b25_a*_d*_i* @atom:*_b44_a*_d*_i* - @bond:25-45 @atom:*_b25_a*_d*_i* @atom:*_b45_a*_d*_i* - @bond:25-46 @atom:*_b25_a*_d*_i* @atom:*_b46_a*_d*_i* - @bond:25-47 @atom:*_b25_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:25-48 @atom:*_b25_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:25-49 @atom:*_b25_a*_d*_i* @atom:*_b49_a*_d*_i* - @bond:25-53 @atom:*_b25_a*_d*_i* @atom:*_b53_a*_d*_i* - @bond:25-56 @atom:*_b25_a*_d*_i* @atom:*_b56_a*_d*_i* - @bond:25-61 @atom:*_b25_a*_d*_i* @atom:*_b61_a*_d*_i* - @bond:25-65 @atom:*_b25_a*_d*_i* @atom:*_b65_a*_d*_i* - @bond:25-103 @atom:*_b25_a*_d*_i* @atom:*_b103_a*_d*_i* - @bond:31-32 @atom:*_b31_a*_d*_i* @atom:*_b32_a*_d*_i* - @bond:31-33 @atom:*_b31_a*_d*_i* @atom:*_b33_a*_d*_i* - @bond:31-106 @atom:*_b31_a*_d*_i* @atom:*_b106_a*_d*_i* - @bond:34-35 @atom:*_b34_a*_d*_i* @atom:*_b35_a*_d*_i* - @bond:36-37 @atom:*_b36_a*_d*_i* @atom:*_b37_a*_d*_i* - @bond:36-38 @atom:*_b36_a*_d*_i* @atom:*_b38_a*_d*_i* - @bond:39-40 @atom:*_b39_a*_d*_i* @atom:*_b40_a*_d*_i* - @bond:39-41 @atom:*_b39_a*_d*_i* @atom:*_b41_a*_d*_i* - @bond:42-43 @atom:*_b42_a*_d*_i* @atom:*_b43_a*_d*_i* - @bond:44-44 @atom:*_b44_a*_d*_i* @atom:*_b44_a*_d*_i* - @bond:44-45 @atom:*_b44_a*_d*_i* @atom:*_b45_a*_d*_i* - @bond:44-48 @atom:*_b44_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:44-79 @atom:*_b44_a*_d*_i* @atom:*_b79_a*_d*_i* - @bond:44-91 @atom:*_b44_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:44-108 @atom:*_b44_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:45-53 @atom:*_b45_a*_d*_i* @atom:*_b53_a*_d*_i* - @bond:45-55 @atom:*_b45_a*_d*_i* @atom:*_b55_a*_d*_i* - @bond:45-56 @atom:*_b45_a*_d*_i* @atom:*_b56_a*_d*_i* - @bond:45-57 @atom:*_b45_a*_d*_i* @atom:*_b57_a*_d*_i* - @bond:45-101 @atom:*_b45_a*_d*_i* @atom:*_b101_a*_d*_i* - @bond:45-105 @atom:*_b45_a*_d*_i* @atom:*_b105_a*_d*_i* - @bond:45-108 @atom:*_b45_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:46-47 @atom:*_b46_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:46-50 @atom:*_b46_a*_d*_i* @atom:*_b50_a*_d*_i* - @bond:46-51 @atom:*_b46_a*_d*_i* @atom:*_b51_a*_d*_i* - @bond:46-80 @atom:*_b46_a*_d*_i* @atom:*_b80_a*_d*_i* - @bond:46-91 @atom:*_b46_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:46-95 @atom:*_b46_a*_d*_i* @atom:*_b95_a*_d*_i* - @bond:46-108 @atom:*_b46_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:46-109 @atom:*_b46_a*_d*_i* @atom:*_b109_a*_d*_i* - @bond:47-47 @atom:*_b47_a*_d*_i* @atom:*_b47_a*_d*_i* - @bond:47-48 @atom:*_b47_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:47-50 @atom:*_b47_a*_d*_i* @atom:*_b50_a*_d*_i* - @bond:47-57 @atom:*_b47_a*_d*_i* @atom:*_b57_a*_d*_i* - @bond:47-58 @atom:*_b47_a*_d*_i* @atom:*_b58_a*_d*_i* - @bond:47-65 @atom:*_b47_a*_d*_i* @atom:*_b65_a*_d*_i* - @bond:47-66 @atom:*_b47_a*_d*_i* @atom:*_b66_a*_d*_i* - @bond:47-86 @atom:*_b47_a*_d*_i* @atom:*_b86_a*_d*_i* - @bond:47-91 @atom:*_b47_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:47-105 @atom:*_b47_a*_d*_i* @atom:*_b105_a*_d*_i* - @bond:47-110 @atom:*_b47_a*_d*_i* @atom:*_b110_a*_d*_i* - @bond:48-48 @atom:*_b48_a*_d*_i* @atom:*_b48_a*_d*_i* - @bond:48-49 @atom:*_b48_a*_d*_i* @atom:*_b49_a*_d*_i* - @bond:48-50 @atom:*_b48_a*_d*_i* @atom:*_b50_a*_d*_i* - @bond:48-53 @atom:*_b48_a*_d*_i* @atom:*_b53_a*_d*_i* - @bond:48-55 @atom:*_b48_a*_d*_i* @atom:*_b55_a*_d*_i* - @bond:48-56 @atom:*_b48_a*_d*_i* @atom:*_b56_a*_d*_i* - @bond:48-57 @atom:*_b48_a*_d*_i* @atom:*_b57_a*_d*_i* - @bond:48-60 @atom:*_b48_a*_d*_i* @atom:*_b60_a*_d*_i* - @bond:48-61 @atom:*_b48_a*_d*_i* @atom:*_b61_a*_d*_i* - @bond:48-64 @atom:*_b48_a*_d*_i* @atom:*_b64_a*_d*_i* - @bond:48-65 @atom:*_b48_a*_d*_i* @atom:*_b65_a*_d*_i* - @bond:48-66 @atom:*_b48_a*_d*_i* @atom:*_b66_a*_d*_i* - @bond:48-79 @atom:*_b48_a*_d*_i* @atom:*_b79_a*_d*_i* - @bond:48-81 @atom:*_b48_a*_d*_i* @atom:*_b81_a*_d*_i* - @bond:48-84 @atom:*_b48_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:48-86 @atom:*_b48_a*_d*_i* @atom:*_b86_a*_d*_i* - @bond:48-88 @atom:*_b48_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:48-91 @atom:*_b48_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:48-101 @atom:*_b48_a*_d*_i* @atom:*_b101_a*_d*_i* - @bond:48-102 @atom:*_b48_a*_d*_i* @atom:*_b102_a*_d*_i* - @bond:48-109 @atom:*_b48_a*_d*_i* @atom:*_b109_a*_d*_i* - @bond:49-59 @atom:*_b49_a*_d*_i* @atom:*_b59_a*_d*_i* - @bond:49-62 @atom:*_b49_a*_d*_i* @atom:*_b62_a*_d*_i* - @bond:49-82 @atom:*_b49_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:49-83 @atom:*_b49_a*_d*_i* @atom:*_b83_a*_d*_i* - @bond:49-84 @atom:*_b49_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:49-85 @atom:*_b49_a*_d*_i* @atom:*_b85_a*_d*_i* - @bond:49-87 @atom:*_b49_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:49-88 @atom:*_b49_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:50-50 @atom:*_b50_a*_d*_i* @atom:*_b50_a*_d*_i* - @bond:50-56 @atom:*_b50_a*_d*_i* @atom:*_b56_a*_d*_i* - @bond:50-84 @atom:*_b50_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:50-109 @atom:*_b50_a*_d*_i* @atom:*_b109_a*_d*_i* - @bond:51-105 @atom:*_b51_a*_d*_i* @atom:*_b105_a*_d*_i* - @bond:52-64 @atom:*_b52_a*_d*_i* @atom:*_b64_a*_d*_i* - @bond:53-54 @atom:*_b53_a*_d*_i* @atom:*_b54_a*_d*_i* - @bond:54-55 @atom:*_b54_a*_d*_i* @atom:*_b55_a*_d*_i* - @bond:55-59 @atom:*_b55_a*_d*_i* @atom:*_b59_a*_d*_i* - @bond:55-82 @atom:*_b55_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:56-56 @atom:*_b56_a*_d*_i* @atom:*_b56_a*_d*_i* - @bond:56-59 @atom:*_b56_a*_d*_i* @atom:*_b59_a*_d*_i* - @bond:56-60 @atom:*_b56_a*_d*_i* @atom:*_b60_a*_d*_i* - @bond:56-82 @atom:*_b56_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:56-86 @atom:*_b56_a*_d*_i* @atom:*_b86_a*_d*_i* - @bond:56-103 @atom:*_b56_a*_d*_i* @atom:*_b103_a*_d*_i* - @bond:56-109 @atom:*_b56_a*_d*_i* @atom:*_b109_a*_d*_i* - @bond:57-60 @atom:*_b57_a*_d*_i* @atom:*_b60_a*_d*_i* - @bond:57-61 @atom:*_b57_a*_d*_i* @atom:*_b61_a*_d*_i* - @bond:57-62 @atom:*_b57_a*_d*_i* @atom:*_b62_a*_d*_i* - @bond:57-81 @atom:*_b57_a*_d*_i* @atom:*_b81_a*_d*_i* - @bond:57-82 @atom:*_b57_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:57-84 @atom:*_b57_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:57-85 @atom:*_b57_a*_d*_i* @atom:*_b85_a*_d*_i* - @bond:57-86 @atom:*_b57_a*_d*_i* @atom:*_b86_a*_d*_i* - @bond:58-83 @atom:*_b58_a*_d*_i* @atom:*_b83_a*_d*_i* - @bond:58-84 @atom:*_b58_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:59-63 @atom:*_b59_a*_d*_i* @atom:*_b63_a*_d*_i* - @bond:60-60 @atom:*_b60_a*_d*_i* @atom:*_b60_a*_d*_i* - @bond:60-61 @atom:*_b60_a*_d*_i* @atom:*_b61_a*_d*_i* - @bond:60-80 @atom:*_b60_a*_d*_i* @atom:*_b80_a*_d*_i* - @bond:60-81 @atom:*_b60_a*_d*_i* @atom:*_b81_a*_d*_i* - @bond:60-87 @atom:*_b60_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:60-105 @atom:*_b60_a*_d*_i* @atom:*_b105_a*_d*_i* - @bond:61-61 @atom:*_b61_a*_d*_i* @atom:*_b61_a*_d*_i* - @bond:61-62 @atom:*_b61_a*_d*_i* @atom:*_b62_a*_d*_i* - @bond:61-82 @atom:*_b61_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:61-83 @atom:*_b61_a*_d*_i* @atom:*_b83_a*_d*_i* - @bond:61-84 @atom:*_b61_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:61-88 @atom:*_b61_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:62-63 @atom:*_b62_a*_d*_i* @atom:*_b63_a*_d*_i* - @bond:62-105 @atom:*_b62_a*_d*_i* @atom:*_b105_a*_d*_i* - @bond:63-82 @atom:*_b63_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:64-108 @atom:*_b64_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:65-82 @atom:*_b65_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:65-83 @atom:*_b65_a*_d*_i* @atom:*_b83_a*_d*_i* - @bond:65-84 @atom:*_b65_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:65-87 @atom:*_b65_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:65-88 @atom:*_b65_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:65-108 @atom:*_b65_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:66-82 @atom:*_b66_a*_d*_i* @atom:*_b82_a*_d*_i* - @bond:66-83 @atom:*_b66_a*_d*_i* @atom:*_b83_a*_d*_i* - @bond:66-84 @atom:*_b66_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:66-87 @atom:*_b66_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:66-88 @atom:*_b66_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:66-108 @atom:*_b66_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:77-78 @atom:*_b77_a*_d*_i* @atom:*_b78_a*_d*_i* - @bond:80-84 @atom:*_b80_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:82-86 @atom:*_b82_a*_d*_i* @atom:*_b86_a*_d*_i* - @bond:82-87 @atom:*_b82_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:83-84 @atom:*_b83_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:83-86 @atom:*_b83_a*_d*_i* @atom:*_b86_a*_d*_i* - @bond:84-84 @atom:*_b84_a*_d*_i* @atom:*_b84_a*_d*_i* - @bond:84-86 @atom:*_b84_a*_d*_i* @atom:*_b86_a*_d*_i* - @bond:84-87 @atom:*_b84_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:84-88 @atom:*_b84_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:85-85 @atom:*_b85_a*_d*_i* @atom:*_b85_a*_d*_i* - @bond:86-86 @atom:*_b86_a*_d*_i* @atom:*_b86_a*_d*_i* - @bond:86-87 @atom:*_b86_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:86-88 @atom:*_b86_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:87-87 @atom:*_b87_a*_d*_i* @atom:*_b87_a*_d*_i* - @bond:87-88 @atom:*_b87_a*_d*_i* @atom:*_b88_a*_d*_i* - @bond:89-90 @atom:*_b89_a*_d*_i* @atom:*_b90_a*_d*_i* - @bond:89-91 @atom:*_b89_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:90-91 @atom:*_b90_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:91-91 @atom:*_b91_a*_d*_i* @atom:*_b91_a*_d*_i* - @bond:102-103 @atom:*_b102_a*_d*_i* @atom:*_b103_a*_d*_i* - @bond:108-108 @atom:*_b108_a*_d*_i* @atom:*_b108_a*_d*_i* - @bond:109-109 @atom:*_b109_a*_d*_i* @atom:*_b109_a*_d*_i* + @bond:001_002 @atom:*_b001*_a*_d*_i* @atom:*_b002*_a*_d*_i* + @bond:001_003 @atom:*_b001*_a*_d*_i* @atom:*_b003*_a*_d*_i* + @bond:001_013 @atom:*_b001*_a*_d*_i* @atom:*_b013*_a*_d*_i* + @bond:001_019 @atom:*_b001*_a*_d*_i* @atom:*_b019*_a*_d*_i* + @bond:001_025 @atom:*_b001*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:001_047 @atom:*_b001*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:001_048 @atom:*_b001*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:001_082 @atom:*_b001*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:001_083 @atom:*_b001*_a*_d*_i* @atom:*_b083*_a*_d*_i* + @bond:001_084 @atom:*_b001*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:001_087 @atom:*_b001*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:001_088 @atom:*_b001*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:001_108 @atom:*_b001*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:002_002 @atom:*_b002*_a*_d*_i* @atom:*_b002*_a*_d*_i* + @bond:002_003 @atom:*_b002*_a*_d*_i* @atom:*_b003*_a*_d*_i* + @bond:002_005 @atom:*_b002*_a*_d*_i* @atom:*_b005*_a*_d*_i* + @bond:002_006 @atom:*_b002*_a*_d*_i* @atom:*_b006*_a*_d*_i* + @bond:002_010 @atom:*_b002*_a*_d*_i* @atom:*_b010*_a*_d*_i* + @bond:002_011 @atom:*_b002*_a*_d*_i* @atom:*_b011*_a*_d*_i* + @bond:002_012 @atom:*_b002*_a*_d*_i* @atom:*_b012*_a*_d*_i* + @bond:002_013 @atom:*_b002*_a*_d*_i* @atom:*_b013*_a*_d*_i* + @bond:002_014 @atom:*_b002*_a*_d*_i* @atom:*_b014*_a*_d*_i* + @bond:002_015 @atom:*_b002*_a*_d*_i* @atom:*_b015*_a*_d*_i* + @bond:002_016 @atom:*_b002*_a*_d*_i* @atom:*_b016*_a*_d*_i* + @bond:002_020 @atom:*_b002*_a*_d*_i* @atom:*_b020*_a*_d*_i* + @bond:002_024 @atom:*_b002*_a*_d*_i* @atom:*_b024*_a*_d*_i* + @bond:002_044 @atom:*_b002*_a*_d*_i* @atom:*_b044*_a*_d*_i* + @bond:002_048 @atom:*_b002*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:002_051 @atom:*_b002*_a*_d*_i* @atom:*_b051*_a*_d*_i* + @bond:002_053 @atom:*_b002*_a*_d*_i* @atom:*_b053*_a*_d*_i* + @bond:002_055 @atom:*_b002*_a*_d*_i* @atom:*_b055*_a*_d*_i* + @bond:002_080 @atom:*_b002*_a*_d*_i* @atom:*_b080*_a*_d*_i* + @bond:003_003 @atom:*_b003*_a*_d*_i* @atom:*_b003*_a*_d*_i* + @bond:003_004 @atom:*_b003*_a*_d*_i* @atom:*_b004*_a*_d*_i* + @bond:003_005 @atom:*_b003*_a*_d*_i* @atom:*_b005*_a*_d*_i* + @bond:003_006 @atom:*_b003*_a*_d*_i* @atom:*_b006*_a*_d*_i* + @bond:003_010 @atom:*_b003*_a*_d*_i* @atom:*_b010*_a*_d*_i* + @bond:003_012 @atom:*_b003*_a*_d*_i* @atom:*_b012*_a*_d*_i* + @bond:003_013 @atom:*_b003*_a*_d*_i* @atom:*_b013*_a*_d*_i* + @bond:003_019 @atom:*_b003*_a*_d*_i* @atom:*_b019*_a*_d*_i* + @bond:003_020 @atom:*_b003*_a*_d*_i* @atom:*_b020*_a*_d*_i* + @bond:003_021 @atom:*_b003*_a*_d*_i* @atom:*_b021*_a*_d*_i* + @bond:003_024 @atom:*_b003*_a*_d*_i* @atom:*_b024*_a*_d*_i* + @bond:003_044 @atom:*_b003*_a*_d*_i* @atom:*_b044*_a*_d*_i* + @bond:003_046 @atom:*_b003*_a*_d*_i* @atom:*_b046*_a*_d*_i* + @bond:003_047 @atom:*_b003*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:003_048 @atom:*_b003*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:003_050 @atom:*_b003*_a*_d*_i* @atom:*_b050*_a*_d*_i* + @bond:003_052 @atom:*_b003*_a*_d*_i* @atom:*_b052*_a*_d*_i* + @bond:003_056 @atom:*_b003*_a*_d*_i* @atom:*_b056*_a*_d*_i* + @bond:003_057 @atom:*_b003*_a*_d*_i* @atom:*_b057*_a*_d*_i* + @bond:003_060 @atom:*_b003*_a*_d*_i* @atom:*_b060*_a*_d*_i* + @bond:003_065 @atom:*_b003*_a*_d*_i* @atom:*_b065*_a*_d*_i* + @bond:003_084 @atom:*_b003*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:003_086 @atom:*_b003*_a*_d*_i* @atom:*_b086*_a*_d*_i* + @bond:003_105 @atom:*_b003*_a*_d*_i* @atom:*_b105*_a*_d*_i* + @bond:003_107 @atom:*_b003*_a*_d*_i* @atom:*_b107*_a*_d*_i* + @bond:004_025 @atom:*_b004*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:004_064 @atom:*_b004*_a*_d*_i* @atom:*_b064*_a*_d*_i* + @bond:004_089 @atom:*_b004*_a*_d*_i* @atom:*_b089*_a*_d*_i* + @bond:004_110 @atom:*_b004*_a*_d*_i* @atom:*_b110*_a*_d*_i* + @bond:005_006 @atom:*_b005*_a*_d*_i* @atom:*_b006*_a*_d*_i* + @bond:005_007 @atom:*_b005*_a*_d*_i* @atom:*_b007*_a*_d*_i* + @bond:005_010 @atom:*_b005*_a*_d*_i* @atom:*_b010*_a*_d*_i* + @bond:005_013 @atom:*_b005*_a*_d*_i* @atom:*_b013*_a*_d*_i* + @bond:005_020 @atom:*_b005*_a*_d*_i* @atom:*_b020*_a*_d*_i* + @bond:005_024 @atom:*_b005*_a*_d*_i* @atom:*_b024*_a*_d*_i* + @bond:005_025 @atom:*_b005*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:005_044 @atom:*_b005*_a*_d*_i* @atom:*_b044*_a*_d*_i* + @bond:005_047 @atom:*_b005*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:005_048 @atom:*_b005*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:005_051 @atom:*_b005*_a*_d*_i* @atom:*_b051*_a*_d*_i* + @bond:005_064 @atom:*_b005*_a*_d*_i* @atom:*_b064*_a*_d*_i* + @bond:005_079 @atom:*_b005*_a*_d*_i* @atom:*_b079*_a*_d*_i* + @bond:005_106 @atom:*_b005*_a*_d*_i* @atom:*_b106*_a*_d*_i* + @bond:005_108 @atom:*_b005*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:006_006 @atom:*_b006*_a*_d*_i* @atom:*_b006*_a*_d*_i* + @bond:006_010 @atom:*_b006*_a*_d*_i* @atom:*_b010*_a*_d*_i* + @bond:006_011 @atom:*_b006*_a*_d*_i* @atom:*_b011*_a*_d*_i* + @bond:006_013 @atom:*_b006*_a*_d*_i* @atom:*_b013*_a*_d*_i* + @bond:006_014 @atom:*_b006*_a*_d*_i* @atom:*_b014*_a*_d*_i* + @bond:006_015 @atom:*_b006*_a*_d*_i* @atom:*_b015*_a*_d*_i* + @bond:006_016 @atom:*_b006*_a*_d*_i* @atom:*_b016*_a*_d*_i* + @bond:006_020 @atom:*_b006*_a*_d*_i* @atom:*_b020*_a*_d*_i* + @bond:006_024 @atom:*_b006*_a*_d*_i* @atom:*_b024*_a*_d*_i* + @bond:006_044 @atom:*_b006*_a*_d*_i* @atom:*_b044*_a*_d*_i* + @bond:006_047 @atom:*_b006*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:006_051 @atom:*_b006*_a*_d*_i* @atom:*_b051*_a*_d*_i* + @bond:006_053 @atom:*_b006*_a*_d*_i* @atom:*_b053*_a*_d*_i* + @bond:006_055 @atom:*_b006*_a*_d*_i* @atom:*_b055*_a*_d*_i* + @bond:006_079 @atom:*_b006*_a*_d*_i* @atom:*_b079*_a*_d*_i* + @bond:006_105 @atom:*_b006*_a*_d*_i* @atom:*_b105*_a*_d*_i* + @bond:007_020 @atom:*_b007*_a*_d*_i* @atom:*_b020*_a*_d*_i* + @bond:007_025 @atom:*_b007*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:009_009 @atom:*_b009*_a*_d*_i* @atom:*_b009*_a*_d*_i* + @bond:009_011 @atom:*_b009*_a*_d*_i* @atom:*_b011*_a*_d*_i* + @bond:009_014 @atom:*_b009*_a*_d*_i* @atom:*_b014*_a*_d*_i* + @bond:010_010 @atom:*_b010*_a*_d*_i* @atom:*_b010*_a*_d*_i* + @bond:010_011 @atom:*_b010*_a*_d*_i* @atom:*_b011*_a*_d*_i* + @bond:010_014 @atom:*_b010*_a*_d*_i* @atom:*_b014*_a*_d*_i* + @bond:010_020 @atom:*_b010*_a*_d*_i* @atom:*_b020*_a*_d*_i* + @bond:010_024 @atom:*_b010*_a*_d*_i* @atom:*_b024*_a*_d*_i* + @bond:010_044 @atom:*_b010*_a*_d*_i* @atom:*_b044*_a*_d*_i* + @bond:010_105 @atom:*_b010*_a*_d*_i* @atom:*_b105*_a*_d*_i* + @bond:011_011 @atom:*_b011*_a*_d*_i* @atom:*_b011*_a*_d*_i* + @bond:011_013 @atom:*_b011*_a*_d*_i* @atom:*_b013*_a*_d*_i* + @bond:011_014 @atom:*_b011*_a*_d*_i* @atom:*_b014*_a*_d*_i* + @bond:011_079 @atom:*_b011*_a*_d*_i* @atom:*_b079*_a*_d*_i* + @bond:012_012 @atom:*_b012*_a*_d*_i* @atom:*_b012*_a*_d*_i* + @bond:012_048 @atom:*_b012*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:012_060 @atom:*_b012*_a*_d*_i* @atom:*_b060*_a*_d*_i* + @bond:012_081 @atom:*_b012*_a*_d*_i* @atom:*_b081*_a*_d*_i* + @bond:013_013 @atom:*_b013*_a*_d*_i* @atom:*_b013*_a*_d*_i* + @bond:013_014 @atom:*_b013*_a*_d*_i* @atom:*_b014*_a*_d*_i* + @bond:013_015 @atom:*_b013*_a*_d*_i* @atom:*_b015*_a*_d*_i* + @bond:013_016 @atom:*_b013*_a*_d*_i* @atom:*_b016*_a*_d*_i* + @bond:013_018 @atom:*_b013*_a*_d*_i* @atom:*_b018*_a*_d*_i* + @bond:013_019 @atom:*_b013*_a*_d*_i* @atom:*_b019*_a*_d*_i* + @bond:013_020 @atom:*_b013*_a*_d*_i* @atom:*_b020*_a*_d*_i* + @bond:013_021 @atom:*_b013*_a*_d*_i* @atom:*_b021*_a*_d*_i* + @bond:013_022 @atom:*_b013*_a*_d*_i* @atom:*_b022*_a*_d*_i* + @bond:013_024 @atom:*_b013*_a*_d*_i* @atom:*_b024*_a*_d*_i* + @bond:013_025 @atom:*_b013*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:013_044 @atom:*_b013*_a*_d*_i* @atom:*_b044*_a*_d*_i* + @bond:013_046 @atom:*_b013*_a*_d*_i* @atom:*_b046*_a*_d*_i* + @bond:013_047 @atom:*_b013*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:013_048 @atom:*_b013*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:013_050 @atom:*_b013*_a*_d*_i* @atom:*_b050*_a*_d*_i* + @bond:013_051 @atom:*_b013*_a*_d*_i* @atom:*_b051*_a*_d*_i* + @bond:013_053 @atom:*_b013*_a*_d*_i* @atom:*_b053*_a*_d*_i* + @bond:013_055 @atom:*_b013*_a*_d*_i* @atom:*_b055*_a*_d*_i* + @bond:013_056 @atom:*_b013*_a*_d*_i* @atom:*_b056*_a*_d*_i* + @bond:013_057 @atom:*_b013*_a*_d*_i* @atom:*_b057*_a*_d*_i* + @bond:013_060 @atom:*_b013*_a*_d*_i* @atom:*_b060*_a*_d*_i* + @bond:013_064 @atom:*_b013*_a*_d*_i* @atom:*_b064*_a*_d*_i* + @bond:013_065 @atom:*_b013*_a*_d*_i* @atom:*_b065*_a*_d*_i* + @bond:013_066 @atom:*_b013*_a*_d*_i* @atom:*_b066*_a*_d*_i* + @bond:013_079 @atom:*_b013*_a*_d*_i* @atom:*_b079*_a*_d*_i* + @bond:013_080 @atom:*_b013*_a*_d*_i* @atom:*_b080*_a*_d*_i* + @bond:013_083 @atom:*_b013*_a*_d*_i* @atom:*_b083*_a*_d*_i* + @bond:013_084 @atom:*_b013*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:013_085 @atom:*_b013*_a*_d*_i* @atom:*_b085*_a*_d*_i* + @bond:013_087 @atom:*_b013*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:013_090 @atom:*_b013*_a*_d*_i* @atom:*_b090*_a*_d*_i* + @bond:013_091 @atom:*_b013*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:013_095 @atom:*_b013*_a*_d*_i* @atom:*_b095*_a*_d*_i* + @bond:013_101 @atom:*_b013*_a*_d*_i* @atom:*_b101*_a*_d*_i* + @bond:013_102 @atom:*_b013*_a*_d*_i* @atom:*_b102*_a*_d*_i* + @bond:013_104 @atom:*_b013*_a*_d*_i* @atom:*_b104*_a*_d*_i* + @bond:013_105 @atom:*_b013*_a*_d*_i* @atom:*_b105*_a*_d*_i* + @bond:013_107 @atom:*_b013*_a*_d*_i* @atom:*_b107*_a*_d*_i* + @bond:013_108 @atom:*_b013*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:013_109 @atom:*_b013*_a*_d*_i* @atom:*_b109*_a*_d*_i* + @bond:014_014 @atom:*_b014*_a*_d*_i* @atom:*_b014*_a*_d*_i* + @bond:015_017 @atom:*_b015*_a*_d*_i* @atom:*_b017*_a*_d*_i* + @bond:015_048 @atom:*_b015*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:016_016 @atom:*_b016*_a*_d*_i* @atom:*_b016*_a*_d*_i* + @bond:016_019 @atom:*_b016*_a*_d*_i* @atom:*_b019*_a*_d*_i* + @bond:016_024 @atom:*_b016*_a*_d*_i* @atom:*_b024*_a*_d*_i* + @bond:016_025 @atom:*_b016*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:016_047 @atom:*_b016*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:016_048 @atom:*_b016*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:016_061 @atom:*_b016*_a*_d*_i* @atom:*_b061*_a*_d*_i* + @bond:016_082 @atom:*_b016*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:016_084 @atom:*_b016*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:016_091 @atom:*_b016*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:016_108 @atom:*_b016*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:017_025 @atom:*_b017*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:018_018 @atom:*_b018*_a*_d*_i* @atom:*_b018*_a*_d*_i* + @bond:018_019 @atom:*_b018*_a*_d*_i* @atom:*_b019*_a*_d*_i* + @bond:018_048 @atom:*_b018*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:018_056 @atom:*_b018*_a*_d*_i* @atom:*_b056*_a*_d*_i* + @bond:019_019 @atom:*_b019*_a*_d*_i* @atom:*_b019*_a*_d*_i* + @bond:019_021 @atom:*_b019*_a*_d*_i* @atom:*_b021*_a*_d*_i* + @bond:019_046 @atom:*_b019*_a*_d*_i* @atom:*_b046*_a*_d*_i* + @bond:019_047 @atom:*_b019*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:019_048 @atom:*_b019*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:019_050 @atom:*_b019*_a*_d*_i* @atom:*_b050*_a*_d*_i* + @bond:019_065 @atom:*_b019*_a*_d*_i* @atom:*_b065*_a*_d*_i* + @bond:019_088 @atom:*_b019*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:019_091 @atom:*_b019*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:020_020 @atom:*_b020*_a*_d*_i* @atom:*_b020*_a*_d*_i* + @bond:020_021 @atom:*_b020*_a*_d*_i* @atom:*_b021*_a*_d*_i* + @bond:020_024 @atom:*_b020*_a*_d*_i* @atom:*_b024*_a*_d*_i* + @bond:020_025 @atom:*_b020*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:020_044 @atom:*_b020*_a*_d*_i* @atom:*_b044*_a*_d*_i* + @bond:020_047 @atom:*_b020*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:020_048 @atom:*_b020*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:020_051 @atom:*_b020*_a*_d*_i* @atom:*_b051*_a*_d*_i* + @bond:020_060 @atom:*_b020*_a*_d*_i* @atom:*_b060*_a*_d*_i* + @bond:020_061 @atom:*_b020*_a*_d*_i* @atom:*_b061*_a*_d*_i* + @bond:020_064 @atom:*_b020*_a*_d*_i* @atom:*_b064*_a*_d*_i* + @bond:020_082 @atom:*_b020*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:020_084 @atom:*_b020*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:020_108 @atom:*_b020*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:021_025 @atom:*_b021*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:021_047 @atom:*_b021*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:021_048 @atom:*_b021*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:021_082 @atom:*_b021*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:021_083 @atom:*_b021*_a*_d*_i* @atom:*_b083*_a*_d*_i* + @bond:021_084 @atom:*_b021*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:021_087 @atom:*_b021*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:021_088 @atom:*_b021*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:021_108 @atom:*_b021*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:022_023 @atom:*_b022*_a*_d*_i* @atom:*_b023*_a*_d*_i* + @bond:022_025 @atom:*_b022*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:023_025 @atom:*_b023*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:023_079 @atom:*_b023*_a*_d*_i* @atom:*_b079*_a*_d*_i* + @bond:024_025 @atom:*_b024*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:024_045 @atom:*_b024*_a*_d*_i* @atom:*_b045*_a*_d*_i* + @bond:024_048 @atom:*_b024*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:024_059 @atom:*_b024*_a*_d*_i* @atom:*_b059*_a*_d*_i* + @bond:024_079 @atom:*_b024*_a*_d*_i* @atom:*_b079*_a*_d*_i* + @bond:024_084 @atom:*_b024*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:024_088 @atom:*_b024*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:024_091 @atom:*_b024*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:024_103 @atom:*_b024*_a*_d*_i* @atom:*_b103*_a*_d*_i* + @bond:024_106 @atom:*_b024*_a*_d*_i* @atom:*_b106*_a*_d*_i* + @bond:025_025 @atom:*_b025*_a*_d*_i* @atom:*_b025*_a*_d*_i* + @bond:025_044 @atom:*_b025*_a*_d*_i* @atom:*_b044*_a*_d*_i* + @bond:025_045 @atom:*_b025*_a*_d*_i* @atom:*_b045*_a*_d*_i* + @bond:025_046 @atom:*_b025*_a*_d*_i* @atom:*_b046*_a*_d*_i* + @bond:025_047 @atom:*_b025*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:025_048 @atom:*_b025*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:025_049 @atom:*_b025*_a*_d*_i* @atom:*_b049*_a*_d*_i* + @bond:025_053 @atom:*_b025*_a*_d*_i* @atom:*_b053*_a*_d*_i* + @bond:025_056 @atom:*_b025*_a*_d*_i* @atom:*_b056*_a*_d*_i* + @bond:025_061 @atom:*_b025*_a*_d*_i* @atom:*_b061*_a*_d*_i* + @bond:025_065 @atom:*_b025*_a*_d*_i* @atom:*_b065*_a*_d*_i* + @bond:025_103 @atom:*_b025*_a*_d*_i* @atom:*_b103*_a*_d*_i* + @bond:031_032 @atom:*_b031*_a*_d*_i* @atom:*_b032*_a*_d*_i* + @bond:031_033 @atom:*_b031*_a*_d*_i* @atom:*_b033*_a*_d*_i* + @bond:031_106 @atom:*_b031*_a*_d*_i* @atom:*_b106*_a*_d*_i* + @bond:034_035 @atom:*_b034*_a*_d*_i* @atom:*_b035*_a*_d*_i* + @bond:036_037 @atom:*_b036*_a*_d*_i* @atom:*_b037*_a*_d*_i* + @bond:036_038 @atom:*_b036*_a*_d*_i* @atom:*_b038*_a*_d*_i* + @bond:039_040 @atom:*_b039*_a*_d*_i* @atom:*_b040*_a*_d*_i* + @bond:039_041 @atom:*_b039*_a*_d*_i* @atom:*_b041*_a*_d*_i* + @bond:042_043 @atom:*_b042*_a*_d*_i* @atom:*_b043*_a*_d*_i* + @bond:044_044 @atom:*_b044*_a*_d*_i* @atom:*_b044*_a*_d*_i* + @bond:044_045 @atom:*_b044*_a*_d*_i* @atom:*_b045*_a*_d*_i* + @bond:044_048 @atom:*_b044*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:044_079 @atom:*_b044*_a*_d*_i* @atom:*_b079*_a*_d*_i* + @bond:044_091 @atom:*_b044*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:044_108 @atom:*_b044*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:045_053 @atom:*_b045*_a*_d*_i* @atom:*_b053*_a*_d*_i* + @bond:045_055 @atom:*_b045*_a*_d*_i* @atom:*_b055*_a*_d*_i* + @bond:045_056 @atom:*_b045*_a*_d*_i* @atom:*_b056*_a*_d*_i* + @bond:045_057 @atom:*_b045*_a*_d*_i* @atom:*_b057*_a*_d*_i* + @bond:045_101 @atom:*_b045*_a*_d*_i* @atom:*_b101*_a*_d*_i* + @bond:045_105 @atom:*_b045*_a*_d*_i* @atom:*_b105*_a*_d*_i* + @bond:045_108 @atom:*_b045*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:046_047 @atom:*_b046*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:046_050 @atom:*_b046*_a*_d*_i* @atom:*_b050*_a*_d*_i* + @bond:046_051 @atom:*_b046*_a*_d*_i* @atom:*_b051*_a*_d*_i* + @bond:046_080 @atom:*_b046*_a*_d*_i* @atom:*_b080*_a*_d*_i* + @bond:046_091 @atom:*_b046*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:046_095 @atom:*_b046*_a*_d*_i* @atom:*_b095*_a*_d*_i* + @bond:046_108 @atom:*_b046*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:046_109 @atom:*_b046*_a*_d*_i* @atom:*_b109*_a*_d*_i* + @bond:047_047 @atom:*_b047*_a*_d*_i* @atom:*_b047*_a*_d*_i* + @bond:047_048 @atom:*_b047*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:047_050 @atom:*_b047*_a*_d*_i* @atom:*_b050*_a*_d*_i* + @bond:047_057 @atom:*_b047*_a*_d*_i* @atom:*_b057*_a*_d*_i* + @bond:047_058 @atom:*_b047*_a*_d*_i* @atom:*_b058*_a*_d*_i* + @bond:047_065 @atom:*_b047*_a*_d*_i* @atom:*_b065*_a*_d*_i* + @bond:047_066 @atom:*_b047*_a*_d*_i* @atom:*_b066*_a*_d*_i* + @bond:047_086 @atom:*_b047*_a*_d*_i* @atom:*_b086*_a*_d*_i* + @bond:047_091 @atom:*_b047*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:047_105 @atom:*_b047*_a*_d*_i* @atom:*_b105*_a*_d*_i* + @bond:047_110 @atom:*_b047*_a*_d*_i* @atom:*_b110*_a*_d*_i* + @bond:048_048 @atom:*_b048*_a*_d*_i* @atom:*_b048*_a*_d*_i* + @bond:048_049 @atom:*_b048*_a*_d*_i* @atom:*_b049*_a*_d*_i* + @bond:048_050 @atom:*_b048*_a*_d*_i* @atom:*_b050*_a*_d*_i* + @bond:048_053 @atom:*_b048*_a*_d*_i* @atom:*_b053*_a*_d*_i* + @bond:048_055 @atom:*_b048*_a*_d*_i* @atom:*_b055*_a*_d*_i* + @bond:048_056 @atom:*_b048*_a*_d*_i* @atom:*_b056*_a*_d*_i* + @bond:048_057 @atom:*_b048*_a*_d*_i* @atom:*_b057*_a*_d*_i* + @bond:048_060 @atom:*_b048*_a*_d*_i* @atom:*_b060*_a*_d*_i* + @bond:048_061 @atom:*_b048*_a*_d*_i* @atom:*_b061*_a*_d*_i* + @bond:048_064 @atom:*_b048*_a*_d*_i* @atom:*_b064*_a*_d*_i* + @bond:048_065 @atom:*_b048*_a*_d*_i* @atom:*_b065*_a*_d*_i* + @bond:048_066 @atom:*_b048*_a*_d*_i* @atom:*_b066*_a*_d*_i* + @bond:048_079 @atom:*_b048*_a*_d*_i* @atom:*_b079*_a*_d*_i* + @bond:048_081 @atom:*_b048*_a*_d*_i* @atom:*_b081*_a*_d*_i* + @bond:048_084 @atom:*_b048*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:048_086 @atom:*_b048*_a*_d*_i* @atom:*_b086*_a*_d*_i* + @bond:048_088 @atom:*_b048*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:048_091 @atom:*_b048*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:048_101 @atom:*_b048*_a*_d*_i* @atom:*_b101*_a*_d*_i* + @bond:048_102 @atom:*_b048*_a*_d*_i* @atom:*_b102*_a*_d*_i* + @bond:048_109 @atom:*_b048*_a*_d*_i* @atom:*_b109*_a*_d*_i* + @bond:049_059 @atom:*_b049*_a*_d*_i* @atom:*_b059*_a*_d*_i* + @bond:049_062 @atom:*_b049*_a*_d*_i* @atom:*_b062*_a*_d*_i* + @bond:049_082 @atom:*_b049*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:049_083 @atom:*_b049*_a*_d*_i* @atom:*_b083*_a*_d*_i* + @bond:049_084 @atom:*_b049*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:049_085 @atom:*_b049*_a*_d*_i* @atom:*_b085*_a*_d*_i* + @bond:049_087 @atom:*_b049*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:049_088 @atom:*_b049*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:050_050 @atom:*_b050*_a*_d*_i* @atom:*_b050*_a*_d*_i* + @bond:050_056 @atom:*_b050*_a*_d*_i* @atom:*_b056*_a*_d*_i* + @bond:050_084 @atom:*_b050*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:050_109 @atom:*_b050*_a*_d*_i* @atom:*_b109*_a*_d*_i* + @bond:051_105 @atom:*_b051*_a*_d*_i* @atom:*_b105*_a*_d*_i* + @bond:052_064 @atom:*_b052*_a*_d*_i* @atom:*_b064*_a*_d*_i* + @bond:053_054 @atom:*_b053*_a*_d*_i* @atom:*_b054*_a*_d*_i* + @bond:054_055 @atom:*_b054*_a*_d*_i* @atom:*_b055*_a*_d*_i* + @bond:055_059 @atom:*_b055*_a*_d*_i* @atom:*_b059*_a*_d*_i* + @bond:055_082 @atom:*_b055*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:056_056 @atom:*_b056*_a*_d*_i* @atom:*_b056*_a*_d*_i* + @bond:056_059 @atom:*_b056*_a*_d*_i* @atom:*_b059*_a*_d*_i* + @bond:056_060 @atom:*_b056*_a*_d*_i* @atom:*_b060*_a*_d*_i* + @bond:056_082 @atom:*_b056*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:056_086 @atom:*_b056*_a*_d*_i* @atom:*_b086*_a*_d*_i* + @bond:056_103 @atom:*_b056*_a*_d*_i* @atom:*_b103*_a*_d*_i* + @bond:056_109 @atom:*_b056*_a*_d*_i* @atom:*_b109*_a*_d*_i* + @bond:057_060 @atom:*_b057*_a*_d*_i* @atom:*_b060*_a*_d*_i* + @bond:057_061 @atom:*_b057*_a*_d*_i* @atom:*_b061*_a*_d*_i* + @bond:057_062 @atom:*_b057*_a*_d*_i* @atom:*_b062*_a*_d*_i* + @bond:057_081 @atom:*_b057*_a*_d*_i* @atom:*_b081*_a*_d*_i* + @bond:057_082 @atom:*_b057*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:057_084 @atom:*_b057*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:057_085 @atom:*_b057*_a*_d*_i* @atom:*_b085*_a*_d*_i* + @bond:057_086 @atom:*_b057*_a*_d*_i* @atom:*_b086*_a*_d*_i* + @bond:058_083 @atom:*_b058*_a*_d*_i* @atom:*_b083*_a*_d*_i* + @bond:058_084 @atom:*_b058*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:059_063 @atom:*_b059*_a*_d*_i* @atom:*_b063*_a*_d*_i* + @bond:060_060 @atom:*_b060*_a*_d*_i* @atom:*_b060*_a*_d*_i* + @bond:060_061 @atom:*_b060*_a*_d*_i* @atom:*_b061*_a*_d*_i* + @bond:060_080 @atom:*_b060*_a*_d*_i* @atom:*_b080*_a*_d*_i* + @bond:060_081 @atom:*_b060*_a*_d*_i* @atom:*_b081*_a*_d*_i* + @bond:060_087 @atom:*_b060*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:060_105 @atom:*_b060*_a*_d*_i* @atom:*_b105*_a*_d*_i* + @bond:061_061 @atom:*_b061*_a*_d*_i* @atom:*_b061*_a*_d*_i* + @bond:061_062 @atom:*_b061*_a*_d*_i* @atom:*_b062*_a*_d*_i* + @bond:061_082 @atom:*_b061*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:061_083 @atom:*_b061*_a*_d*_i* @atom:*_b083*_a*_d*_i* + @bond:061_084 @atom:*_b061*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:061_088 @atom:*_b061*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:062_063 @atom:*_b062*_a*_d*_i* @atom:*_b063*_a*_d*_i* + @bond:062_105 @atom:*_b062*_a*_d*_i* @atom:*_b105*_a*_d*_i* + @bond:063_082 @atom:*_b063*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:064_108 @atom:*_b064*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:065_082 @atom:*_b065*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:065_083 @atom:*_b065*_a*_d*_i* @atom:*_b083*_a*_d*_i* + @bond:065_084 @atom:*_b065*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:065_087 @atom:*_b065*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:065_088 @atom:*_b065*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:065_108 @atom:*_b065*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:066_082 @atom:*_b066*_a*_d*_i* @atom:*_b082*_a*_d*_i* + @bond:066_083 @atom:*_b066*_a*_d*_i* @atom:*_b083*_a*_d*_i* + @bond:066_084 @atom:*_b066*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:066_087 @atom:*_b066*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:066_088 @atom:*_b066*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:066_108 @atom:*_b066*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:077_078 @atom:*_b077*_a*_d*_i* @atom:*_b078*_a*_d*_i* + @bond:080_084 @atom:*_b080*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:082_086 @atom:*_b082*_a*_d*_i* @atom:*_b086*_a*_d*_i* + @bond:082_087 @atom:*_b082*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:083_084 @atom:*_b083*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:083_086 @atom:*_b083*_a*_d*_i* @atom:*_b086*_a*_d*_i* + @bond:084_084 @atom:*_b084*_a*_d*_i* @atom:*_b084*_a*_d*_i* + @bond:084_086 @atom:*_b084*_a*_d*_i* @atom:*_b086*_a*_d*_i* + @bond:084_087 @atom:*_b084*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:084_088 @atom:*_b084*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:085_085 @atom:*_b085*_a*_d*_i* @atom:*_b085*_a*_d*_i* + @bond:086_086 @atom:*_b086*_a*_d*_i* @atom:*_b086*_a*_d*_i* + @bond:086_087 @atom:*_b086*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:086_088 @atom:*_b086*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:087_087 @atom:*_b087*_a*_d*_i* @atom:*_b087*_a*_d*_i* + @bond:087_088 @atom:*_b087*_a*_d*_i* @atom:*_b088*_a*_d*_i* + @bond:089_090 @atom:*_b089*_a*_d*_i* @atom:*_b090*_a*_d*_i* + @bond:089_091 @atom:*_b089*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:090_091 @atom:*_b090*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:091_091 @atom:*_b091*_a*_d*_i* @atom:*_b091*_a*_d*_i* + @bond:102_103 @atom:*_b102*_a*_d*_i* @atom:*_b103*_a*_d*_i* + @bond:108_108 @atom:*_b108*_a*_d*_i* @atom:*_b108*_a*_d*_i* + @bond:109_109 @atom:*_b109*_a*_d*_i* @atom:*_b109*_a*_d*_i* } #(end of bonds by type) @@ -4465,1026 +4478,1026 @@ OPLSAA { # ------- Angle Interactions: ------- # http://lammps.sandia.gov/doc/angle_harmonic.html # Syntax: - # angle_coeff AngleTypeName AngleStyle parameters... + # angle_coeff AngleTypeName parameters... write_once("In Settings") { - angle_coeff @angle:25-1-25 harmonic 33.0 109.47 - angle_coeff @angle:1-2-2 harmonic 50.0 109.5 - angle_coeff @angle:2-2-2 harmonic 63.0 112.4 - angle_coeff @angle:2-2-3 harmonic 63.0 112.4 - angle_coeff @angle:2-2-5 harmonic 80.0 109.5 - angle_coeff @angle:2-2-6 harmonic 63.0 112.4 - angle_coeff @angle:6-2-6 harmonic 63.0 112.4 - angle_coeff @angle:5-2-6 harmonic 80.0 109.5 - angle_coeff @angle:2-2-10 harmonic 63.0 112.4 - angle_coeff @angle:3-2-10 harmonic 63.0 112.4 - angle_coeff @angle:6-2-10 harmonic 63.0 112.4 - angle_coeff @angle:10-2-10 harmonic 63.0 112.4 - angle_coeff @angle:5-2-10 harmonic 80.0 109.5 - angle_coeff @angle:10-2-12 harmonic 63.0 114.0 - angle_coeff @angle:6-2-13 harmonic 63.0 112.4 - angle_coeff @angle:10-2-15 harmonic 50.0 108.6 - angle_coeff @angle:2-2-16 harmonic 50.0 114.7 - angle_coeff @angle:10-2-16 harmonic 50.0 114.7 - angle_coeff @angle:2-2-20 harmonic 80.0 109.5 - angle_coeff @angle:6-2-20 harmonic 80.0 109.5 - angle_coeff @angle:10-2-20 harmonic 80.0 109.5 - angle_coeff @angle:3-2-24 harmonic 80.0 110.3 - angle_coeff @angle:2-2-24 harmonic 80.0 111.2 - angle_coeff @angle:2-2-44 harmonic 56.2 109.47 - angle_coeff @angle:6-2-44 harmonic 56.2 109.47 - angle_coeff @angle:10-2-44 harmonic 56.2 109.47 - angle_coeff @angle:13-2-44 harmonic 56.2 109.47 - angle_coeff @angle:3-2-44 harmonic 80.0 111.2 - angle_coeff @angle:2-2-48 harmonic 63.0 112.4 - angle_coeff @angle:10-2-48 harmonic 63.0 114.0 - angle_coeff @angle:2-2-51 harmonic 63.0 112.4 - angle_coeff @angle:6-2-51 harmonic 63.0 112.4 - angle_coeff @angle:2-2-53 harmonic 80.0 111.2 - angle_coeff @angle:2-2-55 harmonic 80.0 111.2 - angle_coeff @angle:10-2-80 harmonic 63.0 115.6 - angle_coeff @angle:2-3-4 harmonic 80.0 120.4 - angle_coeff @angle:1-3-4 harmonic 80.0 121.0 - angle_coeff @angle:3-3-4 harmonic 80.0 121.4 - angle_coeff @angle:4-3-4 harmonic 80.0 126.0 - angle_coeff @angle:4-3-5 harmonic 80.0 121.0 - angle_coeff @angle:4-3-6 harmonic 80.0 120.4 - angle_coeff @angle:5-3-10 harmonic 70.0 115.0 - angle_coeff @angle:4-3-10 harmonic 80.0 120.4 - angle_coeff @angle:5-3-12 harmonic 70.0 120.0 - angle_coeff @angle:12-3-12 harmonic 85.0 120.0 - angle_coeff @angle:5-3-13 harmonic 70.0 108.0 - angle_coeff @angle:13-3-13 harmonic 70.0 116.0 - angle_coeff @angle:1-3-13 harmonic 80.0 111.0 - angle_coeff @angle:3-3-13 harmonic 80.0 117.2 - angle_coeff @angle:4-3-13 harmonic 80.0 120.4 - angle_coeff @angle:10-3-20 harmonic 81.0 111.4 - angle_coeff @angle:13-3-20 harmonic 81.0 111.4 - angle_coeff @angle:4-3-20 harmonic 83.0 123.4 - angle_coeff @angle:13-3-21 harmonic 75.0 109.0 - angle_coeff @angle:4-3-21 harmonic 75.0 119.0 - angle_coeff @angle:24-3-24 harmonic 70.0 114.2 - angle_coeff @angle:2-3-24 harmonic 70.0 116.6 - angle_coeff @angle:3-3-24 harmonic 70.0 116.6 - angle_coeff @angle:6-3-24 harmonic 70.0 116.6 - angle_coeff @angle:10-3-24 harmonic 70.0 116.6 - angle_coeff @angle:13-3-24 harmonic 70.0 116.6 - angle_coeff @angle:4-3-24 harmonic 80.0 122.9 - angle_coeff @angle:20-3-24 harmonic 81.0 111.4 - angle_coeff @angle:13-3-44 harmonic 70.0 116.0 - angle_coeff @angle:4-3-44 harmonic 80.0 120.4 - angle_coeff @angle:13-3-46 harmonic 35.0 115.0 - angle_coeff @angle:46-3-46 harmonic 35.0 115.0 - angle_coeff @angle:4-3-46 harmonic 35.0 123.0 - angle_coeff @angle:24-3-46 harmonic 40.0 114.0 - angle_coeff @angle:5-3-46 harmonic 40.0 115.0 - angle_coeff @angle:20-3-46 harmonic 40.0 115.0 - angle_coeff @angle:24-3-47 harmonic 70.0 115.5 - angle_coeff @angle:4-3-47 harmonic 80.0 125.3 - angle_coeff @angle:46-3-48 harmonic 35.0 115.0 - angle_coeff @angle:24-3-48 harmonic 70.0 115.5 - angle_coeff @angle:13-3-48 harmonic 70.0 116.0 - angle_coeff @angle:5-3-48 harmonic 70.0 120.0 - angle_coeff @angle:4-3-48 harmonic 80.0 120.4 - angle_coeff @angle:20-3-48 harmonic 81.0 111.4 - angle_coeff @angle:48-3-48 harmonic 85.0 120.0 - angle_coeff @angle:13-3-50 harmonic 70.0 116.0 - angle_coeff @angle:46-3-50 harmonic 80.0 116.0 - angle_coeff @angle:4-3-50 harmonic 80.0 124.0 - angle_coeff @angle:10-3-52 harmonic 65.0 117.0 - angle_coeff @angle:2-3-52 harmonic 70.0 117.0 - angle_coeff @angle:6-3-52 harmonic 70.0 117.0 - angle_coeff @angle:13-3-52 harmonic 70.0 117.0 - angle_coeff @angle:48-3-52 harmonic 70.0 117.0 - angle_coeff @angle:4-3-52 harmonic 80.0 126.0 - angle_coeff @angle:52-3-52 harmonic 80.0 126.0 - angle_coeff @angle:46-3-56 harmonic 35.0 122.0 - angle_coeff @angle:4-3-56 harmonic 80.0 122.5 - angle_coeff @angle:47-3-57 harmonic 70.0 114.1 - angle_coeff @angle:56-3-57 harmonic 70.0 118.6 - angle_coeff @angle:57-3-57 harmonic 70.0 118.6 - angle_coeff @angle:4-3-57 harmonic 80.0 120.6 - angle_coeff @angle:24-3-60 harmonic 70.0 111.3 - angle_coeff @angle:57-3-60 harmonic 70.0 111.3 - angle_coeff @angle:4-3-60 harmonic 80.0 128.8 - angle_coeff @angle:13-3-65 harmonic 75.0 109.0 - angle_coeff @angle:4-3-65 harmonic 75.0 119.0 - angle_coeff @angle:44-3-84 harmonic 70.0 116.0 - angle_coeff @angle:4-3-84 harmonic 80.0 120.4 - angle_coeff @angle:4-3-87 harmonic 80.0 128.2 - angle_coeff @angle:57-3-105 harmonic 70.0 115.4 - angle_coeff @angle:56-3-105 harmonic 70.0 118.6 - angle_coeff @angle:4-3-105 harmonic 80.0 120.9 - angle_coeff @angle:13-3-107 harmonic 70.0 116.6 - angle_coeff @angle:4-3-107 harmonic 80.0 122.9 - angle_coeff @angle:25-4-25 harmonic 10.0 117.0 - angle_coeff @angle:3-4-25 harmonic 35.0 113.0 - angle_coeff @angle:3-5-7 harmonic 35.0 113.0 - angle_coeff @angle:2-5-7 harmonic 55.0 108.5 - angle_coeff @angle:6-5-7 harmonic 55.0 108.5 - angle_coeff @angle:7-5-10 harmonic 55.0 108.5 - angle_coeff @angle:7-5-13 harmonic 55.0 108.5 - angle_coeff @angle:7-5-24 harmonic 49.0 105.4 - angle_coeff @angle:25-5-25 harmonic 5.0 109.47 - angle_coeff @angle:7-5-25 harmonic 10.0 109.47 - angle_coeff @angle:13-5-25 harmonic 10.0 109.47 - angle_coeff @angle:7-5-47 harmonic 35.0 109.0 - angle_coeff @angle:25-5-48 harmonic 10.0 109.47 - angle_coeff @angle:7-5-48 harmonic 35.0 113.0 - angle_coeff @angle:7-5-51 harmonic 55.0 108.5 - angle_coeff @angle:7-5-64 harmonic 55.0 108.5 - angle_coeff @angle:13-5-64 harmonic 100.0 120.5 - angle_coeff @angle:7-5-79 harmonic 74.0 110.0 - angle_coeff @angle:7-5-106 harmonic 100.0 126.0 - angle_coeff @angle:5-7-25 harmonic 10.0 109.47 - angle_coeff @angle:25-7-25 harmonic 33.0 109.47 - angle_coeff @angle:2-10-2 harmonic 63.0 112.4 - angle_coeff @angle:2-10-3 harmonic 63.0 111.1 - angle_coeff @angle:2-10-5 harmonic 80.0 109.5 - angle_coeff @angle:3-10-6 harmonic 63.0 111.1 - angle_coeff @angle:6-10-6 harmonic 63.0 111.5 - angle_coeff @angle:2-10-6 harmonic 63.0 112.4 - angle_coeff @angle:5-10-6 harmonic 80.0 109.5 - angle_coeff @angle:3-10-10 harmonic 63.0 111.1 - angle_coeff @angle:2-10-10 harmonic 63.0 111.5 - angle_coeff @angle:6-10-10 harmonic 63.0 111.5 - angle_coeff @angle:10-10-10 harmonic 63.0 111.5 - angle_coeff @angle:5-10-10 harmonic 80.0 109.5 - angle_coeff @angle:2-10-20 harmonic 80.0 109.5 - angle_coeff @angle:6-10-20 harmonic 80.0 109.5 - angle_coeff @angle:10-10-20 harmonic 80.0 109.5 - angle_coeff @angle:3-10-24 harmonic 63.0 110.1 - angle_coeff @angle:6-10-24 harmonic 80.0 109.5 - angle_coeff @angle:2-10-24 harmonic 80.0 109.7 - angle_coeff @angle:10-10-24 harmonic 80.0 109.7 - angle_coeff @angle:2-10-44 harmonic 56.2 109.47 - angle_coeff @angle:6-10-44 harmonic 56.2 109.47 - angle_coeff @angle:10-10-44 harmonic 56.2 109.47 - angle_coeff @angle:13-10-44 harmonic 56.2 109.47 - angle_coeff @angle:3-10-44 harmonic 80.0 109.7 - angle_coeff @angle:2-10-48 harmonic 63.0 112.4 - angle_coeff @angle:20-10-48 harmonic 80.0 109.5 - angle_coeff @angle:2-10-105 harmonic 80.0 109.5 - angle_coeff @angle:10-10-105 harmonic 80.0 109.5 - angle_coeff @angle:20-10-105 harmonic 80.0 109.5 - angle_coeff @angle:2-11-2 harmonic 70.0 124.0 - angle_coeff @angle:2-11-6 harmonic 70.0 124.0 - angle_coeff @angle:6-11-6 harmonic 70.0 124.0 - angle_coeff @angle:2-11-9 harmonic 70.0 118.0 - angle_coeff @angle:6-11-9 harmonic 70.0 118.0 - angle_coeff @angle:9-11-10 harmonic 70.0 118.0 - angle_coeff @angle:2-11-10 harmonic 70.0 124.0 - angle_coeff @angle:6-11-10 harmonic 70.0 124.0 - angle_coeff @angle:10-11-10 harmonic 70.0 124.0 - angle_coeff @angle:2-11-11 harmonic 70.0 118.0 - angle_coeff @angle:6-11-11 harmonic 70.0 118.0 - angle_coeff @angle:9-11-11 harmonic 70.0 118.0 - angle_coeff @angle:10-11-11 harmonic 70.0 118.0 - angle_coeff @angle:11-11-11 harmonic 70.0 118.0 - angle_coeff @angle:9-11-13 harmonic 70.0 118.0 - angle_coeff @angle:11-11-13 harmonic 70.0 118.0 - angle_coeff @angle:2-11-13 harmonic 70.0 124.0 - angle_coeff @angle:6-11-13 harmonic 70.0 124.0 - angle_coeff @angle:10-11-13 harmonic 70.0 124.0 - angle_coeff @angle:13-11-13 harmonic 70.0 124.0 - angle_coeff @angle:9-11-14 harmonic 70.0 118.0 - angle_coeff @angle:11-11-14 harmonic 70.0 118.0 - angle_coeff @angle:9-11-79 harmonic 70.0 118.0 - angle_coeff @angle:2-12-12 harmonic 70.0 120.0 - angle_coeff @angle:3-12-12 harmonic 85.0 120.0 - angle_coeff @angle:12-12-12 harmonic 85.0 120.0 - angle_coeff @angle:12-12-48 harmonic 85.0 120.0 - angle_coeff @angle:12-12-60 harmonic 85.0 120.0 - angle_coeff @angle:12-12-81 harmonic 85.0 120.0 - angle_coeff @angle:1-13-1 harmonic 77.0 109.1 - angle_coeff @angle:2-13-2 harmonic 40.0 109.5 - angle_coeff @angle:1-13-3 harmonic 50.0 109.5 - angle_coeff @angle:2-13-3 harmonic 63.0 111.1 - angle_coeff @angle:3-13-3 harmonic 63.0 111.1 - angle_coeff @angle:2-13-6 harmonic 40.0 109.5 - angle_coeff @angle:6-13-6 harmonic 40.0 109.5 - angle_coeff @angle:3-13-6 harmonic 63.0 109.5 - angle_coeff @angle:1-13-13 harmonic 50.0 109.5 - angle_coeff @angle:5-13-13 harmonic 50.0 109.5 - angle_coeff @angle:13-13-13 harmonic 58.35 112.7 - angle_coeff @angle:3-13-13 harmonic 63.0 111.1 - angle_coeff @angle:13-13-15 harmonic 50.0 108.6 - angle_coeff @angle:13-13-16 harmonic 50.0 114.7 - angle_coeff @angle:13-13-19 harmonic 58.35 112.7 - angle_coeff @angle:3-13-20 harmonic 50.0 109.5 - angle_coeff @angle:13-13-20 harmonic 50.0 109.5 - angle_coeff @angle:3-13-21 harmonic 69.0 109.8 - angle_coeff @angle:13-13-21 harmonic 69.0 109.8 - angle_coeff @angle:21-13-21 harmonic 78.0 111.7 - angle_coeff @angle:13-13-22 harmonic 50.0 108.6 - angle_coeff @angle:20-13-24 harmonic 50.0 109.5 - angle_coeff @angle:3-13-24 harmonic 63.0 110.1 - angle_coeff @angle:2-13-24 harmonic 80.0 109.7 - angle_coeff @angle:13-13-24 harmonic 80.0 109.7 - angle_coeff @angle:16-13-44 harmonic 50.0 114.7 - angle_coeff @angle:2-13-44 harmonic 56.2 109.47 - angle_coeff @angle:6-13-44 harmonic 56.2 109.47 - angle_coeff @angle:10-13-44 harmonic 56.2 109.47 - angle_coeff @angle:13-13-44 harmonic 56.2 109.47 - angle_coeff @angle:3-13-44 harmonic 80.0 111.2 - angle_coeff @angle:46-13-46 harmonic 33.0 107.8 - angle_coeff @angle:18-13-46 harmonic 35.0 108.5 - angle_coeff @angle:19-13-46 harmonic 35.0 108.5 - angle_coeff @angle:2-13-46 harmonic 35.0 109.5 - angle_coeff @angle:3-13-46 harmonic 35.0 109.5 - angle_coeff @angle:5-13-46 harmonic 35.0 109.5 - angle_coeff @angle:15-13-46 harmonic 35.0 109.5 - angle_coeff @angle:16-13-46 harmonic 35.0 109.5 - angle_coeff @angle:20-13-46 harmonic 35.0 109.5 - angle_coeff @angle:22-13-46 harmonic 35.0 109.5 - angle_coeff @angle:24-13-46 harmonic 35.0 109.5 - angle_coeff @angle:44-13-46 harmonic 35.0 109.5 - angle_coeff @angle:13-13-46 harmonic 37.5 110.7 - angle_coeff @angle:1-13-46 harmonic 40.0 107.0 - angle_coeff @angle:21-13-46 harmonic 51.0 107.6 - angle_coeff @angle:46-13-47 harmonic 35.0 109.5 - angle_coeff @angle:1-13-47 harmonic 50.0 109.5 - angle_coeff @angle:13-13-47 harmonic 63.0 111.1 - angle_coeff @angle:47-13-47 harmonic 63.0 112.4 - angle_coeff @angle:46-13-48 harmonic 35.0 109.5 - angle_coeff @angle:47-13-48 harmonic 40.0 109.5 - angle_coeff @angle:48-13-48 harmonic 40.0 109.5 - angle_coeff @angle:1-13-48 harmonic 50.0 109.5 - angle_coeff @angle:5-13-48 harmonic 50.0 109.5 - angle_coeff @angle:20-13-48 harmonic 50.0 109.5 - angle_coeff @angle:16-13-48 harmonic 50.0 114.7 - angle_coeff @angle:3-13-48 harmonic 63.0 112.0 - angle_coeff @angle:2-13-48 harmonic 63.0 114.0 - angle_coeff @angle:13-13-48 harmonic 63.0 114.0 - angle_coeff @angle:44-13-48 harmonic 80.0 111.2 - angle_coeff @angle:46-13-50 harmonic 35.0 109.5 - angle_coeff @angle:46-13-51 harmonic 37.5 110.7 - angle_coeff @angle:5-13-51 harmonic 50.0 109.5 - angle_coeff @angle:13-13-51 harmonic 58.35 112.7 - angle_coeff @angle:46-13-53 harmonic 35.0 109.5 - angle_coeff @angle:3-13-53 harmonic 80.0 111.2 - angle_coeff @angle:13-13-53 harmonic 80.0 111.2 - angle_coeff @angle:46-13-55 harmonic 35.0 109.5 - angle_coeff @angle:13-13-55 harmonic 80.0 111.2 - angle_coeff @angle:46-13-56 harmonic 35.0 109.5 - angle_coeff @angle:3-13-56 harmonic 63.0 110.1 - angle_coeff @angle:13-13-56 harmonic 65.0 109.0 - angle_coeff @angle:46-13-57 harmonic 35.0 109.5 - angle_coeff @angle:48-13-57 harmonic 80.0 111.2 - angle_coeff @angle:46-13-60 harmonic 35.0 109.5 - angle_coeff @angle:13-13-60 harmonic 63.0 114.0 - angle_coeff @angle:46-13-64 harmonic 41.0 109.5 - angle_coeff @angle:13-13-64 harmonic 43.0 109.5 - angle_coeff @angle:48-13-64 harmonic 43.0 109.5 - angle_coeff @angle:46-13-65 harmonic 51.0 107.6 - angle_coeff @angle:3-13-65 harmonic 69.0 109.8 - angle_coeff @angle:13-13-65 harmonic 69.0 110.0 - angle_coeff @angle:48-13-65 harmonic 69.0 110.0 - angle_coeff @angle:65-13-65 harmonic 78.0 111.7 - angle_coeff @angle:46-13-66 harmonic 75.0 111.0 - angle_coeff @angle:13-13-66 harmonic 75.0 112.0 - angle_coeff @angle:46-13-79 harmonic 35.0 109.5 - angle_coeff @angle:13-13-79 harmonic 50.0 108.6 - angle_coeff @angle:1-13-79 harmonic 50.0 109.5 - angle_coeff @angle:46-13-80 harmonic 35.0 109.5 - angle_coeff @angle:13-13-80 harmonic 63.0 115.6 - angle_coeff @angle:46-13-83 harmonic 35.0 109.5 - angle_coeff @angle:13-13-83 harmonic 63.0 114.0 - angle_coeff @angle:46-13-84 harmonic 35.0 109.5 - angle_coeff @angle:16-13-84 harmonic 50.0 114.7 - angle_coeff @angle:13-13-84 harmonic 63.0 114.0 - angle_coeff @angle:46-13-85 harmonic 35.0 109.5 - angle_coeff @angle:13-13-85 harmonic 63.0 114.0 - angle_coeff @angle:46-13-87 harmonic 35.0 109.5 - angle_coeff @angle:13-13-87 harmonic 63.0 115.6 - angle_coeff @angle:46-13-90 harmonic 35.0 109.5 - angle_coeff @angle:13-13-90 harmonic 80.0 110.0 - angle_coeff @angle:3-13-90 harmonic 80.0 113.0 - angle_coeff @angle:46-13-91 harmonic 37.5 110.7 - angle_coeff @angle:46-13-95 harmonic 35.0 105.0 - angle_coeff @angle:13-13-95 harmonic 63.0 105.0 - angle_coeff @angle:46-13-101 harmonic 35.0 109.5 - angle_coeff @angle:13-13-101 harmonic 80.0 111.2 - angle_coeff @angle:46-13-102 harmonic 35.0 105.0 - angle_coeff @angle:13-13-102 harmonic 63.0 111.1 - angle_coeff @angle:46-13-104 harmonic 41.0 109.5 - angle_coeff @angle:13-13-104 harmonic 43.0 109.5 - angle_coeff @angle:46-13-105 harmonic 35.0 109.5 - angle_coeff @angle:13-13-105 harmonic 50.0 109.5 - angle_coeff @angle:20-13-105 harmonic 50.0 109.5 - angle_coeff @angle:46-13-107 harmonic 35.0 109.5 - angle_coeff @angle:13-13-107 harmonic 80.0 109.7 - angle_coeff @angle:46-13-108 harmonic 35.0 109.5 - angle_coeff @angle:13-13-108 harmonic 60.0 112.0 - angle_coeff @angle:2-14-2 harmonic 70.0 124.0 - angle_coeff @angle:2-14-6 harmonic 70.0 124.0 - angle_coeff @angle:6-14-6 harmonic 70.0 124.0 - angle_coeff @angle:2-14-9 harmonic 70.0 118.0 - angle_coeff @angle:6-14-9 harmonic 70.0 118.0 - angle_coeff @angle:9-14-10 harmonic 70.0 118.0 - angle_coeff @angle:2-14-10 harmonic 70.0 124.0 - angle_coeff @angle:6-14-10 harmonic 70.0 124.0 - angle_coeff @angle:10-14-10 harmonic 70.0 124.0 - angle_coeff @angle:2-14-11 harmonic 70.0 118.0 - angle_coeff @angle:6-14-11 harmonic 70.0 118.0 - angle_coeff @angle:9-14-11 harmonic 70.0 118.0 - angle_coeff @angle:10-14-11 harmonic 70.0 118.0 - angle_coeff @angle:11-14-11 harmonic 70.0 118.0 - angle_coeff @angle:9-14-13 harmonic 70.0 118.0 - angle_coeff @angle:11-14-13 harmonic 70.0 118.0 - angle_coeff @angle:2-14-13 harmonic 70.0 124.0 - angle_coeff @angle:6-14-13 harmonic 70.0 124.0 - angle_coeff @angle:10-14-13 harmonic 70.0 124.0 - angle_coeff @angle:13-14-13 harmonic 70.0 124.0 - angle_coeff @angle:2-14-14 harmonic 70.0 118.0 - angle_coeff @angle:6-14-14 harmonic 70.0 118.0 - angle_coeff @angle:9-14-14 harmonic 70.0 118.0 - angle_coeff @angle:10-14-14 harmonic 70.0 118.0 - angle_coeff @angle:11-14-14 harmonic 70.0 118.0 - angle_coeff @angle:13-14-14 harmonic 70.0 118.0 - angle_coeff @angle:14-14-14 harmonic 70.0 118.0 - angle_coeff @angle:17-15-17 harmonic 35.0 92.07 - angle_coeff @angle:2-15-17 harmonic 44.0 96.0 - angle_coeff @angle:6-15-17 harmonic 44.0 96.0 - angle_coeff @angle:13-15-17 harmonic 44.0 96.0 - angle_coeff @angle:25-15-25 harmonic 5.0 109.47 - angle_coeff @angle:13-15-25 harmonic 10.0 109.47 - angle_coeff @angle:33-15-33 harmonic 10.0 160.0 - angle_coeff @angle:2-15-33 harmonic 150.0 96.7 - angle_coeff @angle:6-15-33 harmonic 150.0 96.7 - angle_coeff @angle:13-15-33 harmonic 150.0 96.7 - angle_coeff @angle:17-15-33 harmonic 150.0 96.7 - angle_coeff @angle:17-15-48 harmonic 50.0 96.0 - angle_coeff @angle:2-16-6 harmonic 62.0 98.9 - angle_coeff @angle:13-16-13 harmonic 62.0 98.9 - angle_coeff @angle:2-16-16 harmonic 68.0 103.7 - angle_coeff @angle:6-16-16 harmonic 68.0 103.7 - angle_coeff @angle:13-16-16 harmonic 68.0 103.7 - angle_coeff @angle:13-16-19 harmonic 65.0 100.0 - angle_coeff @angle:25-16-25 harmonic 5.0 109.47 - angle_coeff @angle:13-16-25 harmonic 10.0 109.47 - angle_coeff @angle:33-16-33 harmonic 10.0 160.0 - angle_coeff @angle:2-16-33 harmonic 150.0 96.7 - angle_coeff @angle:6-16-33 harmonic 150.0 96.7 - angle_coeff @angle:13-16-33 harmonic 150.0 96.7 - angle_coeff @angle:16-16-33 harmonic 150.0 96.7 - angle_coeff @angle:13-16-48 harmonic 62.0 104.2 - angle_coeff @angle:47-16-48 harmonic 62.0 104.2 - angle_coeff @angle:24-16-60 harmonic 74.0 92.4 - angle_coeff @angle:25-16-61 harmonic 10.0 130.0 - angle_coeff @angle:25-16-82 harmonic 10.0 130.0 - angle_coeff @angle:60-16-82 harmonic 74.0 97.0 - angle_coeff @angle:25-16-84 harmonic 10.0 130.0 - angle_coeff @angle:82-16-84 harmonic 74.0 90.0 - angle_coeff @angle:60-16-84 harmonic 74.0 97.0 - angle_coeff @angle:84-16-84 harmonic 74.0 97.0 - angle_coeff @angle:13-16-91 harmonic 62.0 94.0 - angle_coeff @angle:15-17-25 harmonic 10.0 109.47 - angle_coeff @angle:25-17-25 harmonic 33.0 109.47 - angle_coeff @angle:13-18-19 harmonic 150.0 180.0 - angle_coeff @angle:19-18-48 harmonic 170.0 180.0 - angle_coeff @angle:18-18-56 harmonic 100.0 180.0 - angle_coeff @angle:13-19-18 harmonic 150.0 180.0 - angle_coeff @angle:16-19-19 harmonic 140.0 180.0 - angle_coeff @angle:13-19-19 harmonic 150.0 180.0 - angle_coeff @angle:18-19-25 harmonic 10.0 90.0 - angle_coeff @angle:19-19-46 harmonic 112.0 180.0 - angle_coeff @angle:18-19-47 harmonic 150.0 180.0 - angle_coeff @angle:19-19-47 harmonic 160.0 180.0 - angle_coeff @angle:18-19-48 harmonic 150.0 180.0 - angle_coeff @angle:19-19-48 harmonic 160.0 180.0 - angle_coeff @angle:19-19-50 harmonic 160.0 180.0 - angle_coeff @angle:18-19-55 harmonic 150.0 180.0 - angle_coeff @angle:18-19-88 harmonic 150.0 180.0 - angle_coeff @angle:2-20-2 harmonic 100.0 111.8 - angle_coeff @angle:2-20-3 harmonic 83.0 116.9 - angle_coeff @angle:3-20-6 harmonic 83.0 116.9 - angle_coeff @angle:2-20-6 harmonic 100.0 111.8 - angle_coeff @angle:2-20-7 harmonic 55.0 108.5 - angle_coeff @angle:7-20-10 harmonic 55.0 108.5 - angle_coeff @angle:3-20-10 harmonic 83.0 116.9 - angle_coeff @angle:10-20-10 harmonic 100.0 111.8 - angle_coeff @angle:13-20-13 harmonic 60.0 109.5 - angle_coeff @angle:3-20-13 harmonic 83.0 116.9 - angle_coeff @angle:25-20-25 harmonic 5.0 109.47 - angle_coeff @angle:13-20-25 harmonic 10.0 109.47 - angle_coeff @angle:13-20-47 harmonic 75.0 111.0 - angle_coeff @angle:25-20-48 harmonic 10.0 109.47 - angle_coeff @angle:13-20-48 harmonic 75.0 111.0 - angle_coeff @angle:47-20-48 harmonic 75.0 111.0 - angle_coeff @angle:48-20-48 harmonic 75.0 111.0 - angle_coeff @angle:3-20-48 harmonic 83.0 116.9 - angle_coeff @angle:2-20-48 harmonic 100.0 111.8 - angle_coeff @angle:13-20-51 harmonic 60.0 109.5 - angle_coeff @angle:2-20-51 harmonic 100.0 113.0 - angle_coeff @angle:6-20-51 harmonic 100.0 113.0 - angle_coeff @angle:10-20-51 harmonic 100.0 113.0 - angle_coeff @angle:24-20-60 harmonic 70.0 104.5 - angle_coeff @angle:25-20-61 harmonic 10.0 125.0 - angle_coeff @angle:2-20-64 harmonic 100.0 120.5 - angle_coeff @angle:6-20-64 harmonic 100.0 120.5 - angle_coeff @angle:10-20-64 harmonic 100.0 120.5 - angle_coeff @angle:13-20-64 harmonic 100.0 120.5 - angle_coeff @angle:48-20-64 harmonic 100.0 120.5 - angle_coeff @angle:64-20-64 harmonic 100.0 120.5 - angle_coeff @angle:25-20-82 harmonic 10.0 125.0 - angle_coeff @angle:60-20-82 harmonic 70.0 106.5 - angle_coeff @angle:82-20-82 harmonic 70.0 107.0 - angle_coeff @angle:25-20-84 harmonic 10.0 125.0 - angle_coeff @angle:82-20-84 harmonic 70.0 104.0 - angle_coeff @angle:60-20-84 harmonic 70.0 106.5 - angle_coeff @angle:84-20-84 harmonic 70.0 106.5 - angle_coeff @angle:61-20-84 harmonic 70.0 108.9 - angle_coeff @angle:108-20-108 harmonic 20.0 145.0 - angle_coeff @angle:13-20-108 harmonic 40.0 130.0 - angle_coeff @angle:25-21-25 harmonic 33.0 109.47 - angle_coeff @angle:13-22-13 harmonic 62.0 96.0 - angle_coeff @angle:13-22-23 harmonic 74.0 107.0 - angle_coeff @angle:23-22-25 harmonic 10.0 90.0 - angle_coeff @angle:2-24-3 harmonic 50.0 121.9 - angle_coeff @angle:3-24-3 harmonic 70.0 126.4 - angle_coeff @angle:3-24-5 harmonic 46.0 115.7 - angle_coeff @angle:2-24-6 harmonic 50.0 121.9 - angle_coeff @angle:3-24-6 harmonic 50.0 121.9 - angle_coeff @angle:2-24-10 harmonic 50.0 118.0 - angle_coeff @angle:3-24-10 harmonic 50.0 121.9 - angle_coeff @angle:13-24-13 harmonic 50.0 118.0 - angle_coeff @angle:3-24-13 harmonic 50.0 121.9 - angle_coeff @angle:3-24-16 harmonic 70.0 112.0 - angle_coeff @angle:3-24-20 harmonic 70.0 108.6 - angle_coeff @angle:3-24-25 harmonic 10.0 109.5 - angle_coeff @angle:25-24-45 harmonic 10.0 100.0 - angle_coeff @angle:5-24-45 harmonic 35.0 110.2 - angle_coeff @angle:3-24-45 harmonic 35.0 119.8 - angle_coeff @angle:45-24-45 harmonic 35.0 120.0 - angle_coeff @angle:2-24-45 harmonic 38.0 118.4 - angle_coeff @angle:6-24-45 harmonic 38.0 118.4 - angle_coeff @angle:10-24-45 harmonic 38.0 118.4 - angle_coeff @angle:13-24-45 harmonic 38.0 118.4 - angle_coeff @angle:45-24-48 harmonic 35.0 119.8 - angle_coeff @angle:13-24-48 harmonic 50.0 118.0 - angle_coeff @angle:3-24-48 harmonic 50.0 121.9 - angle_coeff @angle:48-24-48 harmonic 70.0 118.0 - angle_coeff @angle:54-24-54 harmonic 35.0 120.0 - angle_coeff @angle:45-24-59 harmonic 35.0 118.0 - angle_coeff @angle:3-24-59 harmonic 70.0 125.2 - angle_coeff @angle:13-24-79 harmonic 50.0 120.0 - angle_coeff @angle:45-24-79 harmonic 100.0 111.0 - angle_coeff @angle:45-24-84 harmonic 35.0 119.8 - angle_coeff @angle:48-24-84 harmonic 70.0 118.0 - angle_coeff @angle:16-24-86 harmonic 70.0 117.0 - angle_coeff @angle:45-24-87 harmonic 35.0 119.8 - angle_coeff @angle:48-24-87 harmonic 70.0 118.0 - angle_coeff @angle:45-24-88 harmonic 35.0 119.8 - angle_coeff @angle:48-24-88 harmonic 70.0 118.0 - angle_coeff @angle:45-24-91 harmonic 40.0 113.0 - angle_coeff @angle:3-24-91 harmonic 55.0 128.0 - angle_coeff @angle:48-24-103 harmonic 70.0 121.0 - angle_coeff @angle:3-24-106 harmonic 20.0 126.0 - angle_coeff @angle:25-25-25 harmonic 33.0 109.47 - angle_coeff @angle:32-31-32 harmonic 75.0 104.52 - angle_coeff @angle:32-31-33 harmonic 50.0 52.26 - angle_coeff @angle:35-34-35 harmonic 34.05 104.52 - angle_coeff @angle:37-36-37 harmonic 75.0 109.5 - angle_coeff @angle:37-36-38 harmonic 50.0 54.75 - angle_coeff @angle:40-39-40 harmonic 75.0 104.52 - angle_coeff @angle:41-39-41 harmonic 50.0 109.47 - angle_coeff @angle:40-39-41 harmonic 50.0 110.6948 - angle_coeff @angle:43-42-43 harmonic 75.0 109.47 - angle_coeff @angle:2-44-2 harmonic 51.8 107.2 - angle_coeff @angle:2-44-6 harmonic 51.8 107.2 - angle_coeff @angle:6-44-6 harmonic 51.8 107.2 - angle_coeff @angle:2-44-10 harmonic 51.8 107.2 - angle_coeff @angle:6-44-10 harmonic 51.8 107.2 - angle_coeff @angle:10-44-10 harmonic 51.8 107.2 - angle_coeff @angle:2-44-13 harmonic 51.8 107.2 - 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angle_coeff @angle:25-45-44 harmonic 10.0 109.5 - angle_coeff @angle:25-46-25 harmonic 33.0 109.47 - angle_coeff @angle:13-46-25 harmonic 37.5 109.47 - angle_coeff @angle:1-47-1 harmonic 80.0 108.0 - angle_coeff @angle:1-47-3 harmonic 80.0 121.5 - angle_coeff @angle:3-47-6 harmonic 85.0 119.7 - angle_coeff @angle:3-47-13 harmonic 70.0 119.7 - angle_coeff @angle:13-47-13 harmonic 70.0 130.0 - angle_coeff @angle:25-47-46 harmonic 10.0 90.0 - angle_coeff @angle:20-47-46 harmonic 35.0 114.5 - angle_coeff @angle:13-47-46 harmonic 35.0 117.0 - angle_coeff @angle:46-47-46 harmonic 35.0 117.0 - angle_coeff @angle:3-47-46 harmonic 35.0 119.7 - angle_coeff @angle:19-47-46 harmonic 35.0 120.0 - angle_coeff @angle:1-47-46 harmonic 50.0 112.0 - angle_coeff @angle:21-47-46 harmonic 60.0 114.0 - angle_coeff @angle:25-47-47 harmonic 2.0 90.0 - angle_coeff @angle:46-47-47 harmonic 35.0 120.0 - angle_coeff @angle:5-47-47 harmonic 70.0 123.0 - angle_coeff @angle:20-47-47 harmonic 70.0 123.0 - angle_coeff @angle:13-47-47 harmonic 70.0 124.0 - angle_coeff @angle:19-47-47 harmonic 70.0 124.0 - angle_coeff @angle:21-47-47 harmonic 75.0 121.5 - angle_coeff @angle:1-47-47 harmonic 80.0 121.5 - angle_coeff @angle:16-47-47 harmonic 85.0 119.4 - angle_coeff @angle:3-47-47 harmonic 85.0 120.7 - angle_coeff @angle:46-47-48 harmonic 35.0 123.3 - angle_coeff @angle:47-47-48 harmonic 85.0 117.0 - angle_coeff @angle:13-47-48 harmonic 85.0 119.7 - angle_coeff @angle:25-47-50 harmonic 2.0 90.0 - angle_coeff @angle:46-47-50 harmonic 35.0 120.0 - angle_coeff @angle:5-47-50 harmonic 70.0 123.0 - angle_coeff @angle:20-47-50 harmonic 70.0 123.0 - angle_coeff @angle:13-47-50 harmonic 70.0 124.0 - angle_coeff @angle:46-47-57 harmonic 35.0 119.1 - angle_coeff @angle:13-47-57 harmonic 70.0 120.0 - angle_coeff @angle:20-47-57 harmonic 70.0 120.0 - angle_coeff @angle:47-47-57 harmonic 70.0 121.2 - angle_coeff @angle:16-47-57 harmonic 85.0 119.4 - angle_coeff @angle:57-47-58 harmonic 35.0 119.1 - angle_coeff @angle:47-47-58 harmonic 35.0 119.7 - angle_coeff @angle:46-47-65 harmonic 60.0 114.0 - angle_coeff @angle:47-47-65 harmonic 75.0 120.0 - angle_coeff @angle:46-47-91 harmonic 35.0 135.0 - angle_coeff @angle:3-47-91 harmonic 70.0 119.7 - angle_coeff @angle:47-47-91 harmonic 70.0 124.0 - angle_coeff @angle:46-47-105 harmonic 35.0 119.1 - angle_coeff @angle:58-47-105 harmonic 35.0 119.1 - angle_coeff @angle:13-47-105 harmonic 70.0 120.0 - angle_coeff @angle:20-47-105 harmonic 70.0 120.0 - angle_coeff @angle:47-47-105 harmonic 70.0 121.2 - angle_coeff @angle:16-47-105 harmonic 85.0 119.4 - angle_coeff @angle:46-47-110 harmonic 40.0 121.0 - angle_coeff @angle:13-47-110 harmonic 80.0 122.0 - angle_coeff @angle:48-47-110 harmonic 80.0 122.0 - angle_coeff @angle:1-47-110 harmonic 80.0 125.0 - angle_coeff @angle:2-48-12 harmonic 70.0 120.0 - angle_coeff @angle:12-48-12 harmonic 85.0 120.0 - angle_coeff @angle:3-48-13 harmonic 70.0 119.7 - angle_coeff @angle:25-48-48 harmonic 10.0 90.0 - angle_coeff @angle:48-48-48 harmonic 63.0 120.0 - angle_coeff @angle:2-48-48 harmonic 70.0 120.0 - angle_coeff @angle:5-48-48 harmonic 70.0 120.0 - angle_coeff @angle:10-48-48 harmonic 70.0 120.0 - angle_coeff @angle:13-48-48 harmonic 70.0 120.0 - angle_coeff @angle:15-48-48 harmonic 70.0 120.0 - angle_coeff @angle:19-48-48 harmonic 70.0 120.0 - angle_coeff @angle:20-48-48 harmonic 70.0 120.0 - angle_coeff @angle:24-48-48 harmonic 70.0 120.0 - angle_coeff @angle:44-48-48 harmonic 70.0 120.0 - angle_coeff @angle:47-48-48 harmonic 70.0 124.0 - angle_coeff @angle:21-48-48 harmonic 75.0 120.0 - angle_coeff @angle:1-48-48 harmonic 80.0 120.0 - angle_coeff @angle:18-48-48 harmonic 80.0 120.0 - angle_coeff @angle:16-48-48 harmonic 85.0 119.4 - angle_coeff @angle:3-48-48 harmonic 85.0 120.0 - angle_coeff @angle:25-48-49 harmonic 2.0 90.0 - angle_coeff @angle:24-48-49 harmonic 35.0 119.1 - angle_coeff @angle:3-48-49 harmonic 35.0 120.0 - angle_coeff @angle:48-48-49 harmonic 35.0 120.0 - angle_coeff @angle:48-48-50 harmonic 70.0 124.0 - angle_coeff @angle:48-48-53 harmonic 70.0 120.0 - angle_coeff @angle:55-48-55 harmonic 70.0 120.0 - angle_coeff @angle:47-48-55 harmonic 70.0 120.1 - angle_coeff @angle:48-48-55 harmonic 70.0 120.1 - angle_coeff @angle:49-48-56 harmonic 35.0 116.0 - angle_coeff @angle:13-48-56 harmonic 70.0 116.0 - angle_coeff @angle:44-48-56 harmonic 70.0 116.0 - angle_coeff @angle:55-48-56 harmonic 70.0 119.3 - angle_coeff @angle:5-48-56 harmonic 70.0 120.0 - angle_coeff @angle:47-48-56 harmonic 70.0 121.5 - angle_coeff @angle:50-48-56 harmonic 70.0 121.5 - angle_coeff @angle:48-48-56 harmonic 70.0 124.0 - angle_coeff @angle:21-48-56 harmonic 75.0 120.0 - angle_coeff @angle:49-48-57 harmonic 35.0 120.0 - angle_coeff @angle:48-48-57 harmonic 70.0 108.7 - angle_coeff @angle:55-48-57 harmonic 70.0 116.0 - angle_coeff @angle:13-48-57 harmonic 70.0 120.0 - angle_coeff @angle:47-48-57 harmonic 70.0 121.5 - angle_coeff @angle:56-48-57 harmonic 70.0 123.3 - angle_coeff @angle:49-48-60 harmonic 35.0 120.0 - angle_coeff @angle:48-48-60 harmonic 63.0 120.0 - angle_coeff @angle:57-48-60 harmonic 70.0 108.7 - angle_coeff @angle:56-48-60 harmonic 70.0 117.3 - angle_coeff @angle:55-48-60 harmonic 70.0 123.5 - angle_coeff @angle:2-48-60 harmonic 70.0 128.6 - angle_coeff @angle:13-48-60 harmonic 70.0 128.6 - angle_coeff @angle:49-48-61 harmonic 35.0 119.1 - angle_coeff @angle:48-48-61 harmonic 70.0 108.7 - angle_coeff @angle:57-48-61 harmonic 70.0 123.3 - angle_coeff @angle:48-48-64 harmonic 85.0 119.4 - angle_coeff @angle:48-48-65 harmonic 75.0 120.0 - angle_coeff @angle:48-48-66 harmonic 75.0 120.0 - angle_coeff @angle:48-48-79 harmonic 85.0 119.4 - angle_coeff @angle:49-48-81 harmonic 35.0 120.0 - angle_coeff @angle:48-48-81 harmonic 85.0 120.0 - angle_coeff @angle:49-48-84 harmonic 35.0 126.9 - angle_coeff @angle:60-48-84 harmonic 63.0 106.4 - angle_coeff @angle:48-48-84 harmonic 70.0 107.4 - angle_coeff @angle:49-48-86 harmonic 35.0 120.0 - angle_coeff @angle:48-48-86 harmonic 63.0 120.0 - angle_coeff @angle:56-48-86 harmonic 70.0 124.0 - angle_coeff @angle:49-48-88 harmonic 35.0 128.2 - angle_coeff @angle:101-48-101 harmonic 70.0 111.8 - angle_coeff @angle:56-48-101 harmonic 70.0 124.1 - angle_coeff @angle:48-48-102 harmonic 85.0 120.0 - angle_coeff @angle:48-48-109 harmonic 70.0 124.0 - angle_coeff @angle:25-50-46 harmonic 10.0 90.0 - angle_coeff @angle:19-50-46 harmonic 35.0 120.0 - angle_coeff @angle:25-50-47 harmonic 2.0 90.0 - angle_coeff @angle:46-50-47 harmonic 35.0 120.0 - angle_coeff @angle:3-50-47 harmonic 70.0 118.7 - angle_coeff @angle:13-50-47 harmonic 70.0 124.0 - angle_coeff @angle:46-50-48 harmonic 35.0 123.3 - angle_coeff @angle:47-50-48 harmonic 85.0 117.0 - angle_coeff @angle:25-50-50 harmonic 2.0 90.0 - angle_coeff @angle:46-50-50 harmonic 35.0 120.0 - angle_coeff @angle:13-50-50 harmonic 70.0 124.0 - angle_coeff @angle:47-50-50 harmonic 70.0 124.0 - angle_coeff @angle:50-50-84 harmonic 35.0 106.0 - angle_coeff @angle:46-50-84 harmonic 35.0 122.0 - angle_coeff @angle:46-50-109 harmonic 35.0 120.0 - angle_coeff @angle:13-50-109 harmonic 70.0 124.0 - angle_coeff @angle:47-50-109 harmonic 70.0 124.0 - angle_coeff @angle:6-51-6 harmonic 40.0 109.5 - angle_coeff @angle:5-51-13 harmonic 50.0 109.5 - angle_coeff @angle:13-51-20 harmonic 50.0 109.5 - angle_coeff @angle:2-51-20 harmonic 80.0 109.5 - angle_coeff @angle:6-51-20 harmonic 80.0 109.5 - angle_coeff @angle:5-51-20 harmonic 92.6 111.55 - angle_coeff @angle:20-51-20 harmonic 92.6 111.55 - angle_coeff @angle:46-51-46 harmonic 33.0 109.5 - angle_coeff @angle:5-51-46 harmonic 35.0 109.5 - angle_coeff @angle:20-51-46 harmonic 35.0 109.5 - angle_coeff @angle:13-51-46 harmonic 37.5 110.7 - angle_coeff @angle:46-51-105 harmonic 35.0 109.5 - angle_coeff @angle:13-51-105 harmonic 50.0 109.5 - angle_coeff @angle:20-51-105 harmonic 50.0 109.5 - angle_coeff @angle:13-53-13 harmonic 50.0 113.0 - angle_coeff @angle:13-53-25 harmonic 10.0 100.0 - angle_coeff @angle:45-53-45 harmonic 43.6 109.5 - angle_coeff @angle:25-53-48 harmonic 10.0 100.0 - angle_coeff @angle:13-53-48 harmonic 55.0 114.0 - angle_coeff @angle:2-53-54 harmonic 35.0 109.5 - angle_coeff @angle:6-53-54 harmonic 35.0 109.5 - angle_coeff @angle:13-53-54 harmonic 35.0 109.5 - angle_coeff @angle:48-53-54 harmonic 35.0 109.5 - angle_coeff @angle:54-53-54 harmonic 35.0 109.5 - angle_coeff @angle:25-53-82 harmonic 10.0 100.0 - angle_coeff @angle:13-55-13 harmonic 50.0 118.0 - angle_coeff @angle:45-55-45 harmonic 35.0 113.0 - angle_coeff @angle:13-55-45 harmonic 35.0 118.4 - angle_coeff @angle:45-55-48 harmonic 35.0 120.0 - angle_coeff @angle:2-55-48 harmonic 50.0 123.2 - angle_coeff @angle:6-55-48 harmonic 50.0 123.2 - angle_coeff @angle:13-55-48 harmonic 50.0 123.2 - angle_coeff @angle:2-55-54 harmonic 35.0 118.4 - angle_coeff @angle:13-55-54 harmonic 35.0 118.4 - angle_coeff @angle:48-55-54 harmonic 35.0 120.0 - angle_coeff @angle:54-55-54 harmonic 35.0 120.0 - angle_coeff @angle:45-55-59 harmonic 35.0 120.0 - angle_coeff @angle:3-56-13 harmonic 70.0 120.5 - angle_coeff @angle:13-56-18 harmonic 70.0 120.0 - angle_coeff @angle:25-56-48 harmonic 5.0 120.0 - angle_coeff @angle:45-56-48 harmonic 35.0 113.0 - angle_coeff @angle:13-56-48 harmonic 50.0 118.0 - angle_coeff @angle:48-56-48 harmonic 70.0 117.0 - angle_coeff @angle:3-56-48 harmonic 70.0 120.5 - angle_coeff @angle:13-56-56 harmonic 70.0 117.0 - angle_coeff @angle:48-56-56 harmonic 70.0 117.0 - angle_coeff @angle:25-56-59 harmonic 5.0 119.8 - angle_coeff @angle:48-56-59 harmonic 70.0 118.6 - angle_coeff @angle:59-56-59 harmonic 70.0 118.6 - angle_coeff @angle:59-56-60 harmonic 70.0 111.0 - angle_coeff @angle:48-56-60 harmonic 70.0 112.2 - angle_coeff @angle:59-56-82 harmonic 70.0 111.0 - angle_coeff @angle:48-56-86 harmonic 70.0 117.0 - angle_coeff @angle:13-56-103 harmonic 70.0 114.0 - angle_coeff @angle:3-57-3 harmonic 70.0 126.4 - angle_coeff @angle:3-57-45 harmonic 35.0 116.8 - angle_coeff @angle:45-57-47 harmonic 35.0 119.2 - angle_coeff @angle:3-57-47 harmonic 70.0 121.6 - angle_coeff @angle:45-57-48 harmonic 35.0 118.0 - angle_coeff @angle:3-57-48 harmonic 70.0 125.2 - angle_coeff @angle:48-57-48 harmonic 70.0 125.2 - angle_coeff @angle:45-57-60 harmonic 30.0 125.8 - angle_coeff @angle:13-57-60 harmonic 70.0 125.8 - angle_coeff @angle:60-57-61 harmonic 56.0 113.1 - angle_coeff @angle:45-57-61 harmonic 56.0 118.4 - angle_coeff @angle:13-57-61 harmonic 70.0 118.4 - angle_coeff @angle:48-57-61 harmonic 70.0 118.4 - angle_coeff @angle:45-57-62 harmonic 30.0 128.8 - angle_coeff @angle:60-57-62 harmonic 70.0 105.4 - angle_coeff @angle:48-57-62 harmonic 70.0 109.8 - angle_coeff @angle:13-57-62 harmonic 70.0 128.8 - angle_coeff @angle:45-57-81 harmonic 35.0 123.1 - angle_coeff @angle:45-57-82 harmonic 35.0 120.0 - angle_coeff @angle:61-57-82 harmonic 56.0 113.1 - angle_coeff @angle:60-57-82 harmonic 70.0 109.8 - angle_coeff @angle:45-57-84 harmonic 35.0 120.0 - angle_coeff @angle:61-57-84 harmonic 56.0 113.1 - angle_coeff @angle:60-57-84 harmonic 70.0 109.8 - angle_coeff @angle:82-57-84 harmonic 70.0 109.8 - angle_coeff @angle:84-57-84 harmonic 70.0 109.8 - angle_coeff @angle:81-57-84 harmonic 70.0 111.6 - angle_coeff @angle:45-57-85 harmonic 35.0 120.0 - angle_coeff @angle:82-57-85 harmonic 70.0 109.8 - angle_coeff @angle:24-59-55 harmonic 70.0 116.0 - angle_coeff @angle:49-59-56 harmonic 35.0 115.45 - angle_coeff @angle:13-59-56 harmonic 70.0 115.5 - angle_coeff @angle:55-59-56 harmonic 70.0 119.3 - angle_coeff @angle:24-59-56 harmonic 70.0 123.3 - angle_coeff @angle:56-59-56 harmonic 70.0 129.1 - angle_coeff @angle:56-59-63 harmonic 35.0 115.45 - angle_coeff @angle:13-60-48 harmonic 70.0 120.0 - angle_coeff @angle:48-60-48 harmonic 85.0 134.9 - angle_coeff @angle:56-60-57 harmonic 70.0 126.2 - angle_coeff @angle:57-60-60 harmonic 70.0 106.2 - angle_coeff @angle:20-60-60 harmonic 70.0 110.6 - angle_coeff @angle:16-60-60 harmonic 70.0 111.0 - angle_coeff @angle:13-60-60 harmonic 70.0 120.0 - angle_coeff @angle:24-60-60 harmonic 70.0 127.7 - angle_coeff @angle:56-60-60 harmonic 70.0 127.7 - angle_coeff @angle:48-60-60 harmonic 85.0 117.3 - angle_coeff @angle:3-60-60 harmonic 85.0 119.2 - angle_coeff @angle:60-60-61 harmonic 70.0 111.0 - angle_coeff @angle:24-60-61 harmonic 70.0 126.2 - angle_coeff @angle:3-60-61 harmonic 70.0 130.0 - angle_coeff @angle:48-60-61 harmonic 70.0 132.4 - angle_coeff @angle:12-60-80 harmonic 85.0 134.9 - angle_coeff @angle:48-60-80 harmonic 85.0 134.9 - angle_coeff @angle:80-60-81 harmonic 85.0 108.8 - angle_coeff @angle:12-60-81 harmonic 85.0 116.2 - angle_coeff @angle:48-60-81 harmonic 85.0 116.2 - angle_coeff @angle:3-60-84 harmonic 70.0 130.0 - angle_coeff @angle:60-60-87 harmonic 70.0 107.3 - angle_coeff @angle:57-60-87 harmonic 70.0 107.7 - angle_coeff @angle:81-60-87 harmonic 85.0 108.8 - angle_coeff @angle:12-60-87 harmonic 85.0 134.9 - angle_coeff @angle:48-60-87 harmonic 85.0 134.9 - angle_coeff @angle:60-60-105 harmonic 70.0 106.2 - angle_coeff @angle:56-60-105 harmonic 70.0 126.2 - angle_coeff @angle:48-61-48 harmonic 70.0 125.2 - angle_coeff @angle:25-61-57 harmonic 10.0 125.0 - angle_coeff @angle:25-61-61 harmonic 10.0 125.0 - angle_coeff @angle:60-61-62 harmonic 70.0 103.8 - angle_coeff @angle:25-61-82 harmonic 10.0 125.0 - angle_coeff @angle:61-61-82 harmonic 70.0 109.0 - angle_coeff @angle:60-61-82 harmonic 70.0 110.0 - angle_coeff @angle:82-61-83 harmonic 70.0 110.0 - angle_coeff @angle:57-61-84 harmonic 70.0 104.1 - angle_coeff @angle:82-61-84 harmonic 70.0 110.0 - angle_coeff @angle:57-61-88 harmonic 70.0 104.1 - angle_coeff @angle:20-61-88 harmonic 70.0 105.3 - angle_coeff @angle:49-62-57 harmonic 35.0 120.0 - angle_coeff @angle:49-62-61 harmonic 35.0 120.0 - angle_coeff @angle:57-62-61 harmonic 70.0 113.9 - angle_coeff @angle:57-62-63 harmonic 35.0 123.05 - angle_coeff @angle:61-62-63 harmonic 35.0 123.05 - angle_coeff @angle:49-62-105 harmonic 35.0 120.0 - angle_coeff @angle:63-62-105 harmonic 35.0 123.05 - angle_coeff @angle:61-62-105 harmonic 70.0 113.9 - angle_coeff @angle:5-64-5 harmonic 45.0 102.6 - angle_coeff @angle:4-64-5 harmonic 100.0 108.23 - angle_coeff @angle:4-64-13 harmonic 45.0 109.5 - angle_coeff @angle:5-64-20 harmonic 45.0 102.6 - angle_coeff @angle:20-64-20 harmonic 45.0 102.6 - angle_coeff @angle:13-64-20 harmonic 45.0 109.5 - angle_coeff @angle:4-64-20 harmonic 100.0 108.23 - angle_coeff @angle:4-64-48 harmonic 45.0 109.5 - angle_coeff @angle:5-64-48 harmonic 45.0 109.5 - angle_coeff @angle:20-64-48 harmonic 45.0 109.5 - angle_coeff @angle:5-64-52 harmonic 45.0 108.23 - angle_coeff @angle:13-64-52 harmonic 45.0 109.5 - angle_coeff @angle:20-64-52 harmonic 100.0 108.23 - angle_coeff @angle:52-64-52 harmonic 140.0 119.9 - angle_coeff @angle:25-65-25 harmonic 33.0 109.47 - angle_coeff @angle:25-66-25 harmonic 33.0 109.47 - angle_coeff @angle:78-77-78 harmonic 150.0 180.0 - angle_coeff @angle:6-79-11 harmonic 62.0 98.9 - angle_coeff @angle:13-79-13 harmonic 62.0 102.0 - angle_coeff @angle:5-79-13 harmonic 75.0 96.4 - angle_coeff @angle:5-79-23 harmonic 74.0 108.7 - angle_coeff @angle:13-79-23 harmonic 74.0 108.9 - angle_coeff @angle:23-79-23 harmonic 104.0 119.0 - angle_coeff @angle:13-79-24 harmonic 100.0 103.0 - angle_coeff @angle:23-79-24 harmonic 120.0 107.0 - angle_coeff @angle:13-79-44 harmonic 62.0 102.0 - angle_coeff @angle:23-79-44 harmonic 74.0 108.9 - angle_coeff @angle:13-79-48 harmonic 62.0 102.0 - angle_coeff @angle:23-79-48 harmonic 74.0 107.2 - angle_coeff @angle:5-79-48 harmonic 75.0 96.4 - angle_coeff @angle:24-79-48 harmonic 100.0 103.0 - angle_coeff @angle:13-79-82 harmonic 62.0 102.0 - angle_coeff @angle:46-80-60 harmonic 35.0 126.8 - angle_coeff @angle:2-80-60 harmonic 70.0 128.6 - angle_coeff @angle:13-80-60 harmonic 70.0 128.6 - angle_coeff @angle:46-80-84 harmonic 35.0 126.8 - angle_coeff @angle:2-80-84 harmonic 70.0 125.0 - angle_coeff @angle:13-80-84 harmonic 70.0 125.0 - angle_coeff @angle:60-80-84 harmonic 85.0 106.4 - angle_coeff @angle:12-81-57 harmonic 70.0 132.8 - angle_coeff @angle:48-81-57 harmonic 70.0 132.8 - angle_coeff @angle:57-81-60 harmonic 70.0 104.4 - angle_coeff @angle:12-81-60 harmonic 85.0 122.7 - angle_coeff @angle:48-81-60 harmonic 85.0 122.7 - angle_coeff @angle:13-82-16 harmonic 70.0 125.0 - angle_coeff @angle:16-82-24 harmonic 70.0 125.0 - angle_coeff @angle:16-82-44 harmonic 70.0 120.2 - angle_coeff @angle:20-82-49 harmonic 35.0 117.0 - angle_coeff @angle:16-82-49 harmonic 35.0 125.0 - angle_coeff @angle:49-82-57 harmonic 35.0 120.0 - angle_coeff @angle:57-82-57 harmonic 70.0 120.0 - angle_coeff @angle:13-82-57 harmonic 70.0 125.0 - angle_coeff @angle:48-82-57 harmonic 70.0 125.0 - angle_coeff @angle:56-82-57 harmonic 70.0 126.2 - angle_coeff @angle:49-82-61 harmonic 35.0 120.0 - angle_coeff @angle:16-82-61 harmonic 70.0 115.0 - angle_coeff @angle:20-82-61 harmonic 70.0 115.0 - angle_coeff @angle:57-82-61 harmonic 70.0 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@angle:004_003_087 80.0 128.2 + angle_coeff @angle:057_003_105 70.0 115.4 + angle_coeff @angle:056_003_105 70.0 118.6 + angle_coeff @angle:004_003_105 80.0 120.9 + angle_coeff @angle:013_003_107 70.0 116.6 + angle_coeff @angle:004_003_107 80.0 122.9 + angle_coeff @angle:025_004_025 10.0 117.0 + angle_coeff @angle:003_004_025 35.0 113.0 + angle_coeff @angle:003_005_007 35.0 113.0 + angle_coeff @angle:002_005_007 55.0 108.5 + angle_coeff @angle:006_005_007 55.0 108.5 + angle_coeff @angle:007_005_010 55.0 108.5 + angle_coeff @angle:007_005_013 55.0 108.5 + angle_coeff @angle:007_005_024 49.0 105.4 + angle_coeff @angle:025_005_025 5.0 109.47 + angle_coeff @angle:007_005_025 10.0 109.47 + angle_coeff @angle:013_005_025 10.0 109.47 + angle_coeff @angle:007_005_047 35.0 109.0 + angle_coeff @angle:025_005_048 10.0 109.47 + angle_coeff @angle:007_005_048 35.0 113.0 + angle_coeff @angle:007_005_051 55.0 108.5 + angle_coeff @angle:007_005_064 55.0 108.5 + angle_coeff @angle:013_005_064 100.0 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angle_coeff @angle:013_090_089 55.0 127.0 + angle_coeff @angle:089_090_091 50.0 94.0 + angle_coeff @angle:013_090_091 50.0 126.0 + angle_coeff @angle:024_091_046 35.0 108.0 + angle_coeff @angle:013_091_046 35.0 114.3 + angle_coeff @angle:044_091_046 35.0 114.3 + angle_coeff @angle:046_091_046 35.0 114.3 + angle_coeff @angle:016_091_046 37.5 108.0 + angle_coeff @angle:046_091_047 35.0 109.5 + angle_coeff @angle:046_091_089 37.5 110.0 + angle_coeff @angle:024_091_089 70.0 117.0 + angle_coeff @angle:046_091_090 35.0 111.0 + angle_coeff @angle:016_091_090 55.0 109.0 + angle_coeff @angle:091_091_091 30.0 79.2 + angle_coeff @angle:013_091_091 37.5 117.2 + angle_coeff @angle:044_091_091 37.5 117.2 + angle_coeff @angle:046_091_091 37.5 117.2 + angle_coeff @angle:024_091_091 37.5 126.0 + angle_coeff @angle:016_091_091 55.0 128.0 + angle_coeff @angle:089_091_091 63.0 85.0 + angle_coeff @angle:047_091_091 63.0 114.0 + angle_coeff @angle:090_091_091 80.0 89.0 + angle_coeff @angle:013_095_013 172.8 120.0 + angle_coeff @angle:013_095_046 144.0 120.0 + angle_coeff @angle:013_101_045 35.0 109.5 + angle_coeff @angle:045_101_045 43.6 106.4 + angle_coeff @angle:045_101_048 50.0 112.5 + angle_coeff @angle:013_101_048 50.0 120.5 + angle_coeff @angle:013_102_103 80.0 117.5 + angle_coeff @angle:048_102_103 80.0 117.5 + angle_coeff @angle:103_102_103 80.0 125.0 + angle_coeff @angle:025_103_025 10.0 109.5 + angle_coeff @angle:025_103_102 10.0 109.5 + angle_coeff @angle:013_104_013 45.0 109.5 + angle_coeff @angle:003_105_010 70.0 117.6 + angle_coeff @angle:003_105_013 70.0 117.6 + angle_coeff @angle:003_105_045 35.0 119.2 + angle_coeff @angle:045_105_047 35.0 119.2 + angle_coeff @angle:013_105_047 70.0 121.2 + angle_coeff @angle:003_105_047 70.0 121.6 + angle_coeff @angle:003_105_051 70.0 117.6 + angle_coeff @angle:047_105_051 70.0 121.2 + angle_coeff @angle:045_105_060 30.0 125.8 + angle_coeff @angle:006_105_060 70.0 125.8 + angle_coeff @angle:010_105_060 70.0 125.8 + angle_coeff @angle:013_105_060 70.0 125.8 + angle_coeff @angle:051_105_060 70.0 125.8 + angle_coeff @angle:045_105_062 30.0 128.8 + angle_coeff @angle:060_105_062 70.0 105.4 + angle_coeff @angle:006_105_062 70.0 128.8 + angle_coeff @angle:010_105_062 70.0 128.8 + angle_coeff @angle:013_105_062 70.0 128.8 + angle_coeff @angle:051_105_062 70.0 128.8 + angle_coeff @angle:004_106_024 20.0 109.5 + angle_coeff @angle:024_106_024 20.0 109.5 + angle_coeff @angle:013_107_013 50.0 118.0 + angle_coeff @angle:003_107_013 50.0 121.9 + angle_coeff @angle:001_108_013 35.0 110.5 + angle_coeff @angle:013_108_013 60.0 110.0 + angle_coeff @angle:013_108_020 60.0 100.0 + angle_coeff @angle:020_108_020 60.0 110.0 + angle_coeff @angle:013_108_021 35.0 110.5 + angle_coeff @angle:045_108_045 35.0 109.5 + angle_coeff @angle:013_108_045 35.0 110.5 + angle_coeff @angle:046_108_046 35.0 109.5 + angle_coeff @angle:013_108_046 35.0 110.5 + angle_coeff @angle:013_108_065 35.0 110.5 + angle_coeff @angle:013_108_066 35.0 110.5 + angle_coeff @angle:013_108_108 50.0 112.0 + angle_coeff @angle:046_109_048 35.0 123.3 + angle_coeff @angle:046_109_050 35.0 120.0 + angle_coeff @angle:013_109_050 70.0 124.0 + angle_coeff @angle:046_109_109 35.0 120.0 + angle_coeff @angle:013_109_109 70.0 124.0 + angle_coeff @angle:050_109_109 70.0 124.0 + angle_coeff @angle:048_109_109 85.0 117.0 + angle_coeff @angle:004_110_047 160.0 180.0 + angle_coeff @angle:047_110_047 160.0 180.0 } #(end of angle_coeffs) # Rules for creating angle interactions according to atom type: @@ -5492,1023 +5505,1023 @@ OPLSAA { # (* = wildcard) write_once("Data Angles By Type") { - @angle:25-1-25 @atom:*_b*_a25_d*_i* @atom:*_b*_a1_d*_i* @atom:*_b*_a25_d*_i* - @angle:1-2-2 @atom:*_b*_a1_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* - @angle:2-2-2 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* - @angle:2-2-3 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a3_d*_i* - @angle:2-2-5 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a5_d*_i* - @angle:2-2-6 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a6_d*_i* - @angle:6-2-6 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a6_d*_i* - @angle:5-2-6 @atom:*_b*_a5_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a6_d*_i* - @angle:2-2-10 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i* - @angle:3-2-10 @atom:*_b*_a3_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i* - @angle:6-2-10 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i* - @angle:10-2-10 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i* - @angle:5-2-10 @atom:*_b*_a5_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a10_d*_i* - @angle:10-2-12 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a12_d*_i* - @angle:6-2-13 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a13_d*_i* - @angle:10-2-15 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a15_d*_i* - @angle:2-2-16 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a16_d*_i* - @angle:10-2-16 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a16_d*_i* - @angle:2-2-20 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a20_d*_i* - @angle:6-2-20 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a20_d*_i* - @angle:10-2-20 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a20_d*_i* - @angle:3-2-24 @atom:*_b*_a3_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a24_d*_i* - @angle:2-2-24 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a24_d*_i* - @angle:2-2-44 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i* - @angle:6-2-44 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i* - @angle:10-2-44 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i* - @angle:13-2-44 @atom:*_b*_a13_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i* - @angle:3-2-44 @atom:*_b*_a3_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a44_d*_i* - @angle:2-2-48 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a48_d*_i* - @angle:10-2-48 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a48_d*_i* - @angle:2-2-51 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a51_d*_i* - @angle:6-2-51 @atom:*_b*_a6_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a51_d*_i* - @angle:2-2-53 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a53_d*_i* - @angle:2-2-55 @atom:*_b*_a2_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a55_d*_i* - @angle:10-2-80 @atom:*_b*_a10_d*_i* @atom:*_b*_a2_d*_i* @atom:*_b*_a80_d*_i* - @angle:2-3-4 @atom:*_b*_a2_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i* - @angle:1-3-4 @atom:*_b*_a1_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i* - @angle:3-3-4 @atom:*_b*_a3_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i* - @angle:4-3-4 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i* - @angle:4-3-5 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a5_d*_i* - @angle:4-3-6 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a6_d*_i* - @angle:5-3-10 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a10_d*_i* - @angle:4-3-10 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a10_d*_i* - @angle:5-3-12 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a12_d*_i* - @angle:12-3-12 @atom:*_b*_a12_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a12_d*_i* - @angle:5-3-13 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i* - @angle:13-3-13 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i* - @angle:1-3-13 @atom:*_b*_a1_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i* - @angle:3-3-13 @atom:*_b*_a3_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i* - @angle:4-3-13 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a13_d*_i* - @angle:10-3-20 @atom:*_b*_a10_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a20_d*_i* - @angle:13-3-20 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a20_d*_i* - @angle:4-3-20 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a20_d*_i* - @angle:13-3-21 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a21_d*_i* - @angle:4-3-21 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a21_d*_i* - @angle:24-3-24 @atom:*_b*_a24_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* - @angle:2-3-24 @atom:*_b*_a2_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* - @angle:3-3-24 @atom:*_b*_a3_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* - @angle:6-3-24 @atom:*_b*_a6_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* - @angle:10-3-24 @atom:*_b*_a10_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* - @angle:13-3-24 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* - @angle:4-3-24 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* - @angle:20-3-24 @atom:*_b*_a20_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a24_d*_i* - @angle:13-3-44 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a44_d*_i* - @angle:4-3-44 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a44_d*_i* - @angle:13-3-46 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* - @angle:46-3-46 @atom:*_b*_a46_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* - @angle:4-3-46 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* - @angle:24-3-46 @atom:*_b*_a24_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* - @angle:5-3-46 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* - @angle:20-3-46 @atom:*_b*_a20_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a46_d*_i* - @angle:24-3-47 @atom:*_b*_a24_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a47_d*_i* - @angle:4-3-47 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a47_d*_i* - @angle:46-3-48 @atom:*_b*_a46_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* - @angle:24-3-48 @atom:*_b*_a24_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* - @angle:13-3-48 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* - @angle:5-3-48 @atom:*_b*_a5_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* - @angle:4-3-48 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* - @angle:20-3-48 @atom:*_b*_a20_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* - @angle:48-3-48 @atom:*_b*_a48_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a48_d*_i* - @angle:13-3-50 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a50_d*_i* - @angle:46-3-50 @atom:*_b*_a46_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a50_d*_i* - @angle:4-3-50 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a50_d*_i* - @angle:10-3-52 @atom:*_b*_a10_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* - @angle:2-3-52 @atom:*_b*_a2_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* - @angle:6-3-52 @atom:*_b*_a6_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* - @angle:13-3-52 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* - @angle:48-3-52 @atom:*_b*_a48_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* - @angle:4-3-52 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* - @angle:52-3-52 @atom:*_b*_a52_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a52_d*_i* - @angle:46-3-56 @atom:*_b*_a46_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a56_d*_i* - @angle:4-3-56 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a56_d*_i* - @angle:47-3-57 @atom:*_b*_a47_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a57_d*_i* - @angle:56-3-57 @atom:*_b*_a56_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a57_d*_i* - @angle:57-3-57 @atom:*_b*_a57_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a57_d*_i* - @angle:4-3-57 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a57_d*_i* - @angle:24-3-60 @atom:*_b*_a24_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a60_d*_i* - @angle:57-3-60 @atom:*_b*_a57_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a60_d*_i* - @angle:4-3-60 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a60_d*_i* - @angle:13-3-65 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a65_d*_i* - @angle:4-3-65 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a65_d*_i* - @angle:44-3-84 @atom:*_b*_a44_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a84_d*_i* - @angle:4-3-84 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a84_d*_i* - @angle:4-3-87 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a87_d*_i* - @angle:57-3-105 @atom:*_b*_a57_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* - @angle:56-3-105 @atom:*_b*_a56_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* - @angle:4-3-105 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a105_d*_i* - @angle:13-3-107 @atom:*_b*_a13_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a107_d*_i* - @angle:4-3-107 @atom:*_b*_a4_d*_i* @atom:*_b*_a3_d*_i* @atom:*_b*_a107_d*_i* - @angle:25-4-25 @atom:*_b*_a25_d*_i* @atom:*_b*_a4_d*_i* @atom:*_b*_a25_d*_i* - @angle:3-4-25 @atom:*_b*_a3_d*_i* @atom:*_b*_a4_d*_i* @atom:*_b*_a25_d*_i* - @angle:3-5-7 @atom:*_b*_a3_d*_i* @atom:*_b*_a5_d*_i* @atom:*_b*_a7_d*_i* - @angle:2-5-7 @atom:*_b*_a2_d*_i* @atom:*_b*_a5_d*_i* @atom:*_b*_a7_d*_i* - @angle:6-5-7 @atom:*_b*_a6_d*_i* @atom:*_b*_a5_d*_i* @atom:*_b*_a7_d*_i* - @angle:7-5-10 @atom:*_b*_a7_d*_i* @atom:*_b*_a5_d*_i* @atom:*_b*_a10_d*_i* - @angle:7-5-13 @atom:*_b*_a7_d*_i* @atom:*_b*_a5_d*_i* @atom:*_b*_a13_d*_i* - @angle:7-5-24 @atom:*_b*_a7_d*_i* @atom:*_b*_a5_d*_i* @atom:*_b*_a24_d*_i* - @angle:25-5-25 @atom:*_b*_a25_d*_i* @atom:*_b*_a5_d*_i* @atom:*_b*_a25_d*_i* - @angle:7-5-25 @atom:*_b*_a7_d*_i* @atom:*_b*_a5_d*_i* @atom:*_b*_a25_d*_i* - @angle:13-5-25 @atom:*_b*_a13_d*_i* @atom:*_b*_a5_d*_i* @atom:*_b*_a25_d*_i* - 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@atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a65_d*_i* - @angle:13-108-66 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a66_d*_i* - @angle:13-108-108 @atom:*_b*_a13_d*_i* @atom:*_b*_a108_d*_i* @atom:*_b*_a108_d*_i* - @angle:46-109-48 @atom:*_b*_a46_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a48_d*_i* - @angle:46-109-50 @atom:*_b*_a46_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a50_d*_i* - @angle:13-109-50 @atom:*_b*_a13_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a50_d*_i* - @angle:46-109-109 @atom:*_b*_a46_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i* - @angle:13-109-109 @atom:*_b*_a13_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i* - @angle:50-109-109 @atom:*_b*_a50_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i* - @angle:48-109-109 @atom:*_b*_a48_d*_i* @atom:*_b*_a109_d*_i* @atom:*_b*_a109_d*_i* - @angle:4-110-47 @atom:*_b*_a4_d*_i* @atom:*_b*_a110_d*_i* @atom:*_b*_a47_d*_i* - @angle:47-110-47 @atom:*_b*_a47_d*_i* @atom:*_b*_a110_d*_i* @atom:*_b*_a47_d*_i* + 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@angle:002_002_055 @atom:*_b*_a002*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* + @angle:010_002_080 @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* @atom:*_b*_a080*_d*_i* + @angle:002_003_004 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* + @angle:001_003_004 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* + @angle:003_003_004 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* + @angle:004_003_004 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* + @angle:004_003_005 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i* + @angle:004_003_006 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:005_003_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:004_003_010 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:005_003_012 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* + @angle:012_003_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a012*_d*_i* + @angle:005_003_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:013_003_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:001_003_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:003_003_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:004_003_013 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:010_003_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:013_003_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:004_003_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:013_003_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i* + @angle:004_003_021 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a021*_d*_i* + 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@angle:004_003_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:020_003_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:048_003_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_003_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:046_003_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:004_003_050 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:010_003_052 @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* + @angle:002_003_052 @atom:*_b*_a002*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* + @angle:006_003_052 @atom:*_b*_a006*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* + @angle:013_003_052 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* + @angle:048_003_052 @atom:*_b*_a048*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* + @angle:004_003_052 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* + @angle:052_003_052 @atom:*_b*_a052*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a052*_d*_i* + @angle:046_003_056 @atom:*_b*_a046*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:004_003_056 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:047_003_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:056_003_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:057_003_057 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:004_003_057 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:024_003_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:057_003_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:004_003_060 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:013_003_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a065*_d*_i* + @angle:004_003_065 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a065*_d*_i* + @angle:044_003_084 @atom:*_b*_a044*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:004_003_084 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:004_003_087 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:057_003_105 @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:056_003_105 @atom:*_b*_a056*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:004_003_105 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:013_003_107 @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* + @angle:004_003_107 @atom:*_b*_a004*_d*_i* @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* + @angle:025_004_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:003_004_025 @atom:*_b*_a003*_d*_i* @atom:*_b*_a004*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:003_005_007 @atom:*_b*_a003*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* + @angle:002_005_007 @atom:*_b*_a002*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* + @angle:006_005_007 @atom:*_b*_a006*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* + @angle:007_005_010 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:007_005_013 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:007_005_024 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i* + @angle:025_005_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:007_005_025 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:013_005_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:007_005_047 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:025_005_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:007_005_048 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:007_005_051 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* + @angle:007_005_064 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* + @angle:013_005_064 @atom:*_b*_a013*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* + @angle:007_005_079 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:007_005_106 @atom:*_b*_a007*_d*_i* @atom:*_b*_a005*_d*_i* @atom:*_b*_a106*_d*_i* + @angle:005_007_025 @atom:*_b*_a005*_d*_i* @atom:*_b*_a007*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:025_007_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a007*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:002_010_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a002*_d*_i* + @angle:002_010_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a003*_d*_i* + @angle:002_010_005 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a005*_d*_i* + @angle:003_010_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:006_010_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:002_010_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:005_010_006 @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:003_010_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:002_010_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:006_010_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:010_010_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:005_010_010 @atom:*_b*_a005*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:002_010_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:006_010_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:010_010_020 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:003_010_024 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* + @angle:006_010_024 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* + @angle:002_010_024 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* + @angle:010_010_024 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* + @angle:002_010_044 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* + @angle:006_010_044 @atom:*_b*_a006*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* + @angle:010_010_044 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* + @angle:013_010_044 @atom:*_b*_a013*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* + @angle:003_010_044 @atom:*_b*_a003*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* + @angle:002_010_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:020_010_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:002_010_105 @atom:*_b*_a002*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:010_010_105 @atom:*_b*_a010*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:020_010_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:002_011_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a002*_d*_i* + @angle:002_011_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:006_011_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:002_011_009 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a009*_d*_i* + @angle:006_011_009 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a009*_d*_i* + @angle:009_011_010 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:002_011_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:006_011_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:010_011_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:002_011_011 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* + @angle:006_011_011 @atom:*_b*_a006*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* + @angle:009_011_011 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* + @angle:010_011_011 @atom:*_b*_a010*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* + @angle:011_011_011 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* + @angle:009_011_013 @atom:*_b*_a009*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:011_011_013 @atom:*_b*_a011*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:002_011_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a011*_d*_i* @atom:*_b*_a013*_d*_i* + 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@angle:012_012_081 @atom:*_b*_a012*_d*_i* @atom:*_b*_a012*_d*_i* @atom:*_b*_a081*_d*_i* + @angle:001_013_001 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a001*_d*_i* + @angle:002_013_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a002*_d*_i* + @angle:001_013_003 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* + @angle:002_013_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* + @angle:003_013_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a003*_d*_i* + @angle:002_013_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:006_013_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:003_013_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:001_013_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:005_013_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* + 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@angle:013_013_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:001_013_046 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:021_013_046 @atom:*_b*_a021*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:046_013_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:001_013_047 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:013_013_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:047_013_047 @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:046_013_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:047_013_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:048_013_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:001_013_048 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:005_013_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:020_013_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:016_013_048 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:003_013_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:002_013_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_013_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:044_013_048 @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:046_013_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:046_013_051 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* + @angle:005_013_051 @atom:*_b*_a005*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* + @angle:013_013_051 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* + @angle:046_013_053 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* + @angle:003_013_053 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* + @angle:013_013_053 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* + @angle:046_013_055 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* + @angle:013_013_055 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* + @angle:046_013_056 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:003_013_056 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:013_013_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:046_013_057 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:048_013_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:046_013_060 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* + 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@angle:046_013_079 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:013_013_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:001_013_079 @atom:*_b*_a001*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:046_013_080 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* + @angle:013_013_080 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a080*_d*_i* + @angle:046_013_083 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* + @angle:013_013_083 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* + @angle:046_013_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:016_013_084 @atom:*_b*_a016*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:013_013_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:046_013_085 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* + @angle:013_013_085 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* + @angle:046_013_087 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:013_013_087 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:046_013_090 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* + @angle:013_013_090 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* + @angle:003_013_090 @atom:*_b*_a003*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* + @angle:046_013_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:046_013_095 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* + @angle:013_013_095 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* + @angle:046_013_101 @atom:*_b*_a046*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* + @angle:013_013_101 @atom:*_b*_a013*_d*_i* @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* + 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@angle:013_016_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a019*_d*_i* + @angle:025_016_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:013_016_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:033_016_033 @atom:*_b*_a033*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* + @angle:002_016_033 @atom:*_b*_a002*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* + @angle:006_016_033 @atom:*_b*_a006*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* + @angle:013_016_033 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* + @angle:016_016_033 @atom:*_b*_a016*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a033*_d*_i* + @angle:013_016_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:047_016_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:024_016_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:025_016_061 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:025_016_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:060_016_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:025_016_084 @atom:*_b*_a025*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:082_016_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:060_016_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:084_016_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:013_016_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:015_017_025 @atom:*_b*_a015*_d*_i* @atom:*_b*_a017*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:025_017_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a017*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:013_018_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* + @angle:019_018_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a018*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:018_018_056 @atom:*_b*_a018*_d*_i* @atom:*_b*_a018*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:013_019_018 @atom:*_b*_a013*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a018*_d*_i* + @angle:016_019_019 @atom:*_b*_a016*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* + @angle:013_019_019 @atom:*_b*_a013*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* + @angle:018_019_025 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:019_019_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:018_019_047 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:019_019_047 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:018_019_048 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:019_019_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:019_019_050 @atom:*_b*_a019*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:018_019_055 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a055*_d*_i* + @angle:018_019_088 @atom:*_b*_a018*_d*_i* @atom:*_b*_a019*_d*_i* @atom:*_b*_a088*_d*_i* + @angle:002_020_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a002*_d*_i* + @angle:002_020_003 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a003*_d*_i* + @angle:003_020_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:002_020_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:002_020_007 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a007*_d*_i* + @angle:007_020_010 @atom:*_b*_a007*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:003_020_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:010_020_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:013_020_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:003_020_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:025_020_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:013_020_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:013_020_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:025_020_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_020_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:047_020_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:048_020_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:003_020_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:002_020_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* + 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@angle:013_024_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:003_024_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:003_024_016 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a016*_d*_i* + @angle:003_024_020 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:003_024_025 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:025_024_045 @atom:*_b*_a025*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:005_024_045 @atom:*_b*_a005*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:003_024_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:045_024_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:002_024_045 @atom:*_b*_a002*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:006_024_045 @atom:*_b*_a006*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:010_024_045 @atom:*_b*_a010*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:013_024_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:045_024_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_024_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:003_024_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:048_024_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:054_024_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a054*_d*_i* + @angle:045_024_059 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* + @angle:003_024_059 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* + @angle:013_024_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:045_024_079 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:045_024_084 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:048_024_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:016_024_086 @atom:*_b*_a016*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a086*_d*_i* + @angle:045_024_087 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:048_024_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:045_024_088 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a088*_d*_i* + @angle:048_024_088 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a088*_d*_i* + @angle:045_024_091 @atom:*_b*_a045*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:003_024_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:048_024_103 @atom:*_b*_a048*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a103*_d*_i* + @angle:003_024_106 @atom:*_b*_a003*_d*_i* @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i* + @angle:025_025_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a025*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:032_031_032 @atom:*_b*_a032*_d*_i* @atom:*_b*_a031*_d*_i* @atom:*_b*_a032*_d*_i* + @angle:032_031_033 @atom:*_b*_a032*_d*_i* @atom:*_b*_a031*_d*_i* @atom:*_b*_a033*_d*_i* + @angle:035_034_035 @atom:*_b*_a035*_d*_i* @atom:*_b*_a034*_d*_i* @atom:*_b*_a035*_d*_i* + @angle:037_036_037 @atom:*_b*_a037*_d*_i* @atom:*_b*_a036*_d*_i* @atom:*_b*_a037*_d*_i* + @angle:037_036_038 @atom:*_b*_a037*_d*_i* @atom:*_b*_a036*_d*_i* @atom:*_b*_a038*_d*_i* + @angle:040_039_040 @atom:*_b*_a040*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a040*_d*_i* + @angle:041_039_041 @atom:*_b*_a041*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a041*_d*_i* + @angle:040_039_041 @atom:*_b*_a040*_d*_i* @atom:*_b*_a039*_d*_i* @atom:*_b*_a041*_d*_i* + @angle:043_042_043 @atom:*_b*_a043*_d*_i* @atom:*_b*_a042*_d*_i* @atom:*_b*_a043*_d*_i* + @angle:002_044_002 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a002*_d*_i* + @angle:002_044_006 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:006_044_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:002_044_010 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:006_044_010 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:010_044_010 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:002_044_013 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:006_044_013 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:010_044_013 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:013_044_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:003_044_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:025_044_045 @atom:*_b*_a025*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:013_044_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:002_044_045 @atom:*_b*_a002*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:006_044_045 @atom:*_b*_a006*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:010_044_045 @atom:*_b*_a010*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:045_044_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:025_044_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:045_044_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_044_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:048_044_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:003_044_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:045_044_079 @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:013_044_079 @atom:*_b*_a013*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:048_044_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:048_044_091 @atom:*_b*_a048*_d*_i* @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:025_045_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a045*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:025_045_044 @atom:*_b*_a025*_d*_i* @atom:*_b*_a045*_d*_i* @atom:*_b*_a044*_d*_i* + @angle:025_046_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a046*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:013_046_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a046*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:001_047_001 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a001*_d*_i* + @angle:001_047_003 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a003*_d*_i* + @angle:003_047_006 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:003_047_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:013_047_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:025_047_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:020_047_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:013_047_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:046_047_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:003_047_046 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:019_047_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:001_047_046 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:021_047_046 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:025_047_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:046_047_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:005_047_047 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:020_047_047 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:013_047_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:019_047_047 @atom:*_b*_a019*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:021_047_047 @atom:*_b*_a021*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:001_047_047 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:016_047_047 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:003_047_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:046_047_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:047_047_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_047_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:025_047_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:046_047_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:005_047_050 @atom:*_b*_a005*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:020_047_050 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:013_047_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:046_047_057 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:013_047_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:020_047_057 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:047_047_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:016_047_057 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:057_047_058 @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i* + @angle:047_047_058 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a058*_d*_i* + @angle:046_047_065 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i* + @angle:047_047_065 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a065*_d*_i* + @angle:046_047_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:003_047_091 @atom:*_b*_a003*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:047_047_091 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:046_047_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:058_047_105 @atom:*_b*_a058*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:013_047_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:020_047_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:047_047_105 @atom:*_b*_a047*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:016_047_105 @atom:*_b*_a016*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:046_047_110 @atom:*_b*_a046*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* + @angle:013_047_110 @atom:*_b*_a013*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* + @angle:048_047_110 @atom:*_b*_a048*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* + @angle:001_047_110 @atom:*_b*_a001*_d*_i* @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* + @angle:002_048_012 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i* + @angle:012_048_012 @atom:*_b*_a012*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a012*_d*_i* + @angle:003_048_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:025_048_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:048_048_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:002_048_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:005_048_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:010_048_048 @atom:*_b*_a010*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_048_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:015_048_048 @atom:*_b*_a015*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:019_048_048 @atom:*_b*_a019*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:020_048_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:024_048_048 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:044_048_048 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:047_048_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:021_048_048 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:001_048_048 @atom:*_b*_a001*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:018_048_048 @atom:*_b*_a018*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:016_048_048 @atom:*_b*_a016*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:003_048_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:025_048_049 @atom:*_b*_a025*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* + @angle:024_048_049 @atom:*_b*_a024*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* + @angle:003_048_049 @atom:*_b*_a003*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* + @angle:048_048_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a049*_d*_i* + @angle:048_048_050 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:048_048_053 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i* + @angle:055_048_055 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* + @angle:047_048_055 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* + @angle:048_048_055 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* + @angle:049_048_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:013_048_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:044_048_056 @atom:*_b*_a044*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:055_048_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:005_048_056 @atom:*_b*_a005*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:047_048_056 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:050_048_056 @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:048_048_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:021_048_056 @atom:*_b*_a021*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:049_048_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:048_048_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:055_048_057 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:013_048_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:047_048_057 @atom:*_b*_a047*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:056_048_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:049_048_060 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:048_048_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:057_048_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:056_048_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:055_048_060 @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:002_048_060 @atom:*_b*_a002*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:013_048_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:049_048_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:048_048_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:057_048_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:048_048_064 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a064*_d*_i* + @angle:048_048_065 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a065*_d*_i* + @angle:048_048_066 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a066*_d*_i* + @angle:048_048_079 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:049_048_081 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* + @angle:048_048_081 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a081*_d*_i* + @angle:049_048_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:060_048_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:048_048_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:049_048_086 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* + @angle:048_048_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* + @angle:056_048_086 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* + @angle:049_048_088 @atom:*_b*_a049*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a088*_d*_i* + @angle:101_048_101 @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i* + @angle:056_048_101 @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a101*_d*_i* + @angle:048_048_102 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i* + @angle:048_048_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i* + @angle:025_050_046 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:019_050_046 @atom:*_b*_a019*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:025_050_047 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:046_050_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:003_050_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:013_050_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:046_050_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:047_050_048 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:025_050_050 @atom:*_b*_a025*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:046_050_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:013_050_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:047_050_050 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:050_050_084 @atom:*_b*_a050*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:046_050_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:046_050_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* + @angle:013_050_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* + @angle:047_050_109 @atom:*_b*_a047*_d*_i* @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* + @angle:006_051_006 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a006*_d*_i* + @angle:005_051_013 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:013_051_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:002_051_020 @atom:*_b*_a002*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:006_051_020 @atom:*_b*_a006*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:005_051_020 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:020_051_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:046_051_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:005_051_046 @atom:*_b*_a005*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:020_051_046 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:013_051_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:046_051_105 @atom:*_b*_a046*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:013_051_105 @atom:*_b*_a013*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:020_051_105 @atom:*_b*_a020*_d*_i* @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:013_053_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:013_053_025 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:045_053_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:025_053_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_053_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:002_053_054 @atom:*_b*_a002*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* + @angle:006_053_054 @atom:*_b*_a006*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* + @angle:013_053_054 @atom:*_b*_a013*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* + @angle:048_053_054 @atom:*_b*_a048*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* + @angle:054_053_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a054*_d*_i* + @angle:025_053_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a053*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:013_055_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:045_055_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:013_055_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:045_055_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:002_055_048 @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:006_055_048 @atom:*_b*_a006*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_055_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:002_055_054 @atom:*_b*_a002*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* + @angle:013_055_054 @atom:*_b*_a013*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* + @angle:048_055_054 @atom:*_b*_a048*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* + @angle:054_055_054 @atom:*_b*_a054*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a054*_d*_i* + @angle:045_055_059 @atom:*_b*_a045*_d*_i* @atom:*_b*_a055*_d*_i* @atom:*_b*_a059*_d*_i* + @angle:003_056_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:013_056_018 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a018*_d*_i* + @angle:025_056_048 @atom:*_b*_a025*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:045_056_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_056_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:048_056_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:003_056_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_056_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:048_056_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:025_056_059 @atom:*_b*_a025*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* + @angle:048_056_059 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* + @angle:059_056_059 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* + @angle:059_056_060 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:048_056_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:059_056_082 @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:048_056_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a086*_d*_i* + @angle:013_056_103 @atom:*_b*_a013*_d*_i* @atom:*_b*_a056*_d*_i* @atom:*_b*_a103*_d*_i* + @angle:003_057_003 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a003*_d*_i* + @angle:003_057_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:045_057_047 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:003_057_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:045_057_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:003_057_048 @atom:*_b*_a003*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:048_057_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:045_057_060 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:013_057_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:060_057_061 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:045_057_061 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:013_057_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:048_057_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:045_057_062 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:060_057_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:048_057_062 @atom:*_b*_a048*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:013_057_062 @atom:*_b*_a013*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:045_057_081 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a081*_d*_i* + @angle:045_057_082 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:061_057_082 @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:060_057_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:045_057_084 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:061_057_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:060_057_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:082_057_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:084_057_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:081_057_084 @atom:*_b*_a081*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:045_057_085 @atom:*_b*_a045*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* + @angle:082_057_085 @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* + @angle:024_059_055 @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a055*_d*_i* + @angle:049_059_056 @atom:*_b*_a049*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:013_059_056 @atom:*_b*_a013*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:055_059_056 @atom:*_b*_a055*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:024_059_056 @atom:*_b*_a024*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:056_059_056 @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:056_059_063 @atom:*_b*_a056*_d*_i* @atom:*_b*_a059*_d*_i* @atom:*_b*_a063*_d*_i* + @angle:013_060_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:048_060_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:056_060_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:057_060_060 @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:020_060_060 @atom:*_b*_a020*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:016_060_060 @atom:*_b*_a016*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:013_060_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:024_060_060 @atom:*_b*_a024*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:056_060_060 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:048_060_060 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:003_060_060 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:060_060_061 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:024_060_061 @atom:*_b*_a024*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:003_060_061 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:048_060_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:012_060_080 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* + @angle:048_060_080 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a080*_d*_i* + @angle:080_060_081 @atom:*_b*_a080*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i* + @angle:012_060_081 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i* + @angle:048_060_081 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a081*_d*_i* + @angle:003_060_084 @atom:*_b*_a003*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:060_060_087 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:057_060_087 @atom:*_b*_a057*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:081_060_087 @atom:*_b*_a081*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:012_060_087 @atom:*_b*_a012*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:048_060_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:060_060_105 @atom:*_b*_a060*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:056_060_105 @atom:*_b*_a056*_d*_i* @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* + @angle:048_061_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:025_061_057 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:025_061_061 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:060_061_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:025_061_082 @atom:*_b*_a025*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:061_061_082 @atom:*_b*_a061*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:060_061_082 @atom:*_b*_a060*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:082_061_083 @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a083*_d*_i* + @angle:057_061_084 @atom:*_b*_a057*_d*_i* @atom:*_b*_a061*_d*_i* @atom:*_b*_a084*_d*_i* + 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@angle:005_064_005 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a005*_d*_i* + @angle:004_064_005 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a005*_d*_i* + @angle:004_064_013 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:005_064_020 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:020_064_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:013_064_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:004_064_020 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:004_064_048 @atom:*_b*_a004*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:005_064_048 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:020_064_048 @atom:*_b*_a020*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:005_064_052 @atom:*_b*_a005*_d*_i* @atom:*_b*_a064*_d*_i* @atom:*_b*_a052*_d*_i* + 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@angle:013_082_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a016*_d*_i* + @angle:016_082_024 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a024*_d*_i* + @angle:016_082_044 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a044*_d*_i* + @angle:020_082_049 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a049*_d*_i* + @angle:016_082_049 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a049*_d*_i* + @angle:049_082_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:057_082_057 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:013_082_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:048_082_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:056_082_057 @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:049_082_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:016_082_061 @atom:*_b*_a016*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:020_082_061 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:057_082_061 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:013_082_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:044_082_061 @atom:*_b*_a044*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:024_082_061 @atom:*_b*_a024*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:057_082_079 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:061_082_079 @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a079*_d*_i* + @angle:020_082_086 @atom:*_b*_a020*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a086*_d*_i* + @angle:061_082_086 @atom:*_b*_a061*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a086*_d*_i* + @angle:057_082_087 @atom:*_b*_a057*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:056_082_087 @atom:*_b*_a056*_d*_i* @atom:*_b*_a082*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:049_083_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:048_083_061 @atom:*_b*_a048*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:013_083_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:049_083_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:061_083_084 @atom:*_b*_a061*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:013_083_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a083*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:013_084_016 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a016*_d*_i* + @angle:013_084_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:016_084_024 @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a024*_d*_i* + @angle:020_084_049 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a049*_d*_i* + @angle:016_084_049 @atom:*_b*_a016*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a049*_d*_i* + @angle:048_084_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a049*_d*_i* + @angle:049_084_050 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:020_084_050 @atom:*_b*_a020*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:049_084_057 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:013_084_057 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:048_084_057 @atom:*_b*_a048*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:003_084_057 @atom:*_b*_a003*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a057*_d*_i* + @angle:057_084_058 @atom:*_b*_a057*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a058*_d*_i* + @angle:013_084_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:049_084_080 @atom:*_b*_a049*_d*_i* @atom:*_b*_a084*_d*_i* @atom:*_b*_a080*_d*_i* + 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@angle:049_085_085 @atom:*_b*_a049*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a085*_d*_i* + @angle:057_085_085 @atom:*_b*_a057*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a085*_d*_i* + @angle:013_085_085 @atom:*_b*_a013*_d*_i* @atom:*_b*_a085*_d*_i* @atom:*_b*_a085*_d*_i* + @angle:048_086_048 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:048_086_056 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a056*_d*_i* + @angle:048_086_082 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a082*_d*_i* + @angle:048_086_083 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a083*_d*_i* + @angle:048_086_084 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:048_086_086 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a086*_d*_i* + @angle:056_086_086 @atom:*_b*_a056*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a086*_d*_i* + @angle:048_086_087 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:048_086_088 @atom:*_b*_a048*_d*_i* @atom:*_b*_a086*_d*_i* @atom:*_b*_a088*_d*_i* + @angle:049_087_060 @atom:*_b*_a049*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:046_087_060 @atom:*_b*_a046*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:013_087_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:049_087_084 @atom:*_b*_a049*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:046_087_084 @atom:*_b*_a046*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:084_087_084 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:082_087_084 @atom:*_b*_a082*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:002_087_084 @atom:*_b*_a002*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:013_087_084 @atom:*_b*_a013*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:003_087_084 @atom:*_b*_a003*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:060_087_084 @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a084*_d*_i* + @angle:084_087_086 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a086*_d*_i* + @angle:049_087_087 @atom:*_b*_a049*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:060_087_087 @atom:*_b*_a060*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:084_087_087 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:086_087_087 @atom:*_b*_a086*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:084_087_088 @atom:*_b*_a084*_d*_i* @atom:*_b*_a087*_d*_i* @atom:*_b*_a088*_d*_i* + @angle:048_088_049 @atom:*_b*_a048*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a049*_d*_i* + @angle:049_088_061 @atom:*_b*_a049*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:013_088_061 @atom:*_b*_a013*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:019_088_061 @atom:*_b*_a019*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a061*_d*_i* + @angle:061_088_087 @atom:*_b*_a061*_d*_i* @atom:*_b*_a088*_d*_i* @atom:*_b*_a087*_d*_i* + @angle:004_089_090 @atom:*_b*_a004*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a090*_d*_i* + @angle:090_089_091 @atom:*_b*_a090*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:004_089_091 @atom:*_b*_a004*_d*_i* @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:013_090_089 @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a089*_d*_i* + @angle:089_090_091 @atom:*_b*_a089*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:013_090_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:024_091_046 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:013_091_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:044_091_046 @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:046_091_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:016_091_046 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:046_091_047 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:046_091_089 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a089*_d*_i* + @angle:024_091_089 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a089*_d*_i* + @angle:046_091_090 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a090*_d*_i* + @angle:016_091_090 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a090*_d*_i* + @angle:091_091_091 @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:013_091_091 @atom:*_b*_a013*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:044_091_091 @atom:*_b*_a044*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:046_091_091 @atom:*_b*_a046*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:024_091_091 @atom:*_b*_a024*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:016_091_091 @atom:*_b*_a016*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:089_091_091 @atom:*_b*_a089*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:047_091_091 @atom:*_b*_a047*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:090_091_091 @atom:*_b*_a090*_d*_i* @atom:*_b*_a091*_d*_i* @atom:*_b*_a091*_d*_i* + @angle:013_095_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:013_095_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a095*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:013_101_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:045_101_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:045_101_048 @atom:*_b*_a045*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_101_048 @atom:*_b*_a013*_d*_i* @atom:*_b*_a101*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:013_102_103 @atom:*_b*_a013*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* + @angle:048_102_103 @atom:*_b*_a048*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* + @angle:103_102_103 @atom:*_b*_a103*_d*_i* @atom:*_b*_a102*_d*_i* @atom:*_b*_a103*_d*_i* + @angle:025_103_025 @atom:*_b*_a025*_d*_i* @atom:*_b*_a103*_d*_i* @atom:*_b*_a025*_d*_i* + @angle:025_103_102 @atom:*_b*_a025*_d*_i* @atom:*_b*_a103*_d*_i* @atom:*_b*_a102*_d*_i* + @angle:013_104_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a104*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:003_105_010 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a010*_d*_i* + @angle:003_105_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:003_105_045 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:045_105_047 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:013_105_047 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:003_105_047 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:003_105_051 @atom:*_b*_a003*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a051*_d*_i* + @angle:047_105_051 @atom:*_b*_a047*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a051*_d*_i* + @angle:045_105_060 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:006_105_060 @atom:*_b*_a006*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:010_105_060 @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:013_105_060 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:051_105_060 @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a060*_d*_i* + @angle:045_105_062 @atom:*_b*_a045*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:060_105_062 @atom:*_b*_a060*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:006_105_062 @atom:*_b*_a006*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:010_105_062 @atom:*_b*_a010*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:013_105_062 @atom:*_b*_a013*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:051_105_062 @atom:*_b*_a051*_d*_i* @atom:*_b*_a105*_d*_i* @atom:*_b*_a062*_d*_i* + @angle:004_106_024 @atom:*_b*_a004*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i* + @angle:024_106_024 @atom:*_b*_a024*_d*_i* @atom:*_b*_a106*_d*_i* @atom:*_b*_a024*_d*_i* + @angle:013_107_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:003_107_013 @atom:*_b*_a003*_d*_i* @atom:*_b*_a107*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:001_108_013 @atom:*_b*_a001*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:013_108_013 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a013*_d*_i* + @angle:013_108_020 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:020_108_020 @atom:*_b*_a020*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a020*_d*_i* + @angle:013_108_021 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a021*_d*_i* + @angle:045_108_045 @atom:*_b*_a045*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:013_108_045 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a045*_d*_i* + @angle:046_108_046 @atom:*_b*_a046*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:013_108_046 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a046*_d*_i* + @angle:013_108_065 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a065*_d*_i* + @angle:013_108_066 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a066*_d*_i* + @angle:013_108_108 @atom:*_b*_a013*_d*_i* @atom:*_b*_a108*_d*_i* @atom:*_b*_a108*_d*_i* + @angle:046_109_048 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a048*_d*_i* + @angle:046_109_050 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:013_109_050 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a050*_d*_i* + @angle:046_109_109 @atom:*_b*_a046*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* + @angle:013_109_109 @atom:*_b*_a013*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* + @angle:050_109_109 @atom:*_b*_a050*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* + @angle:048_109_109 @atom:*_b*_a048*_d*_i* @atom:*_b*_a109*_d*_i* @atom:*_b*_a109*_d*_i* + @angle:004_110_047 @atom:*_b*_a004*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i* + @angle:047_110_047 @atom:*_b*_a047*_d*_i* @atom:*_b*_a110*_d*_i* @atom:*_b*_a047*_d*_i* } #(end of angles by type) @@ -6517,809 +6530,809 @@ OPLSAA { # ----------- Dihedral Interactions: ------------ # http://lammps.sandia.gov/doc/dihedral_opls.html # Syntax: - # dihedral_coeff DihedralTypeName DihedralStyle parameters... + # dihedral_coeff DihedralTypeName parameters... write_once("In Settings") { - dihedral_coeff @dihedral:X-2-2-2 opls -2.5 1.25 3.1 0.0 - dihedral_coeff @dihedral:X-2-2-6 opls -2.5 1.25 3.1 0.0 - dihedral_coeff @dihedral:1-2-2-2 opls -2.0 0.7 3.0 0.0 - dihedral_coeff @dihedral:1-2-2-6 opls -2.0 0.7 3.0 0.0 - dihedral_coeff @dihedral:2-2-2-2 opls -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:2-2-2-6 opls -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:2-2-2-10 opls -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:2-2-2-13 opls -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:2-2-2-65 opls -2.0 0.5 3.25 0.0 - dihedral_coeff @dihedral:6-2-2-6 opls -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:6-2-2-65 opls -2.0 0.5 3.25 0.0 - dihedral_coeff @dihedral:10-2-2-10 opls -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:2-2-5-7 opls 0.3 0.0 1.3 0.0 - dihedral_coeff @dihedral:6-2-5-7 opls 0.3 0.0 1.3 0.0 - dihedral_coeff @dihedral:10-2-5-7 opls 0.3 0.0 1.3 0.0 - dihedral_coeff @dihedral:X-2-10-2 opls -2.5 1.25 3.1 0.0 - dihedral_coeff @dihedral:2-2-10-2 opls -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:2-2-13-2 opls -3.4 1.25 3.1 0.0 - dihedral_coeff @dihedral:6-2-20-2 opls -7.4 3.0 1.8 0.0 - dihedral_coeff @dihedral:6-2-20-6 opls -8.4 3.0 1.8 0.0 - dihedral_coeff @dihedral:4-3-3-4 opls 1.6 3.2 0.0 0.0 - dihedral_coeff @dihedral:4-3-3-13 opls 0.0 0.5 0.0 0.0 - dihedral_coeff @dihedral:4-3-3-24 opls 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:4-3-3-46 opls 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:13-3-3-13 opls 0.7 -1.5 0.0 0.0 - dihedral_coeff @dihedral:13-3-3-24 opls -0.5 0.2 0.0 0.0 - dihedral_coeff @dihedral:13-3-3-46 opls 0.8 -0.76 0.0 0.0 - dihedral_coeff @dihedral:24-3-3-46 opls -0.9 0.3 0.0 0.0 - dihedral_coeff @dihedral:46-3-3-46 opls 0.0 0.0 0.3 0.0 - dihedral_coeff @dihedral:3-3-5-7 opls 3.0 5.5 0.0 0.0 - dihedral_coeff @dihedral:4-3-5-7 opls 0.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:13-3-5-7 opls 1.5 5.5 0.0 0.0 - dihedral_coeff @dihedral:24-3-5-7 opls -2.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:46-3-5-7 opls 1.5 5.5 0.0 0.0 - dihedral_coeff @dihedral:48-3-5-7 opls 4.0 5.0 0.0 0.0 - dihedral_coeff @dihedral:1-3-13-13 opls 0.0 0.0 0.0 0.0 - dihedral_coeff @dihedral:1-3-13-46 opls 0.0 0.0 0.36 0.0 - dihedral_coeff @dihedral:3-3-13-46 opls 0.0 0.0 0.085 0.0 - dihedral_coeff 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@dihedral:087_003_024_045 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:087_003_024_048 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:087_003_024_084 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:087_003_024_087 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:X_003_047_013 0.9 0.23 -0.505 0.0 + dihedral_coeff @dihedral:004_003_047_046 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:004_003_047_047 2.5 6.0 0.0 0.0 + dihedral_coeff @dihedral:005_003_047_047 3.2 -3.0 0.0 0.0 + dihedral_coeff @dihedral:024_003_047_046 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:024_003_047_047 2.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:107_003_047_046 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:107_003_047_047 2.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:004_003_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:005_003_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:013_003_048_048 0.0 0.2 0.0 0.0 + dihedral_coeff @dihedral:020_003_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:024_003_048_048 0.0 1.1 0.0 0.0 + dihedral_coeff @dihedral:046_003_048_048 0.0 0.2 0.0 0.0 + dihedral_coeff @dihedral:X_003_050_013 0.9 0.23 -0.505 0.0 + dihedral_coeff @dihedral:004_003_050_047 2.5 6.0 0.0 0.0 + dihedral_coeff @dihedral:005_003_050_047 3.2 -3.0 0.0 0.0 + dihedral_coeff @dihedral:013_003_050_047 0.8 -3.0 0.0 0.0 + dihedral_coeff @dihedral:013_003_056_X 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_003_056_013 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_003_056_X 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_003_056_045 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:X_003_060_X 0.0 7.0 0.0 0.0 + dihedral_coeff @dihedral:004_003_060_X 0.0 7.0 0.0 0.0 + dihedral_coeff @dihedral:004_003_082_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:004_003_082_057 2.0 1.0 0.0 0.0 + dihedral_coeff @dihedral:004_003_082_061 0.0 1.0 0.0 0.0 + dihedral_coeff @dihedral:082_003_082_057 -2.0 1.0 0.0 0.0 + dihedral_coeff @dihedral:082_003_082_061 0.0 1.0 0.0 0.0 + dihedral_coeff @dihedral:004_003_084_020 -0.75 1.5 0.0 0.0 + dihedral_coeff @dihedral:004_003_084_087 0.75 1.5 0.0 0.0 + dihedral_coeff @dihedral:084_003_084_020 0.0 1.5 0.0 0.0 + dihedral_coeff @dihedral:084_003_084_087 0.0 1.5 0.0 0.0 + dihedral_coeff @dihedral:048_003_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X_003_087_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:004_003_087_084 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:004_003_087_087 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:024_003_087_084 0.0 1.1 0.0 0.0 + dihedral_coeff @dihedral:024_003_087_087 0.0 1.1 0.0 0.0 + dihedral_coeff @dihedral:004_003_107_013 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:013_003_107_013 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:004_003_109_109 2.5 6.0 0.0 0.0 + dihedral_coeff @dihedral:005_003_109_109 3.2 -3.0 0.0 0.0 + dihedral_coeff @dihedral:X_004_106_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:007_005_010_002 0.3 0.0 0.5 0.0 + dihedral_coeff @dihedral:007_005_010_006 0.3 0.0 0.5 0.0 + dihedral_coeff @dihedral:007_005_013_002 0.0 0.0 0.2 0.0 + dihedral_coeff @dihedral:007_005_013_006 0.0 0.0 0.2 0.0 + dihedral_coeff @dihedral:007_005_013_013 -0.356 -0.174 0.492 0.0 + dihedral_coeff @dihedral:007_005_013_046 0.0 0.0 0.352 0.0 + dihedral_coeff @dihedral:007_005_013_047 -0.9 0.0 0.0 0.0 + dihedral_coeff @dihedral:007_005_013_048 -0.9 0.0 0.0 0.0 + dihedral_coeff @dihedral:007_005_013_050 -0.9 0.0 0.0 0.0 + dihedral_coeff @dihedral:007_005_044_013 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:007_005_044_045 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:007_005_024_003 5.519 -6.7 0.581 0.0 + dihedral_coeff @dihedral:007_005_024_045 2.722 -5.154 0.0 0.0 + dihedral_coeff @dihedral:007_005_047_047 0.0 1.682 0.0 0.0 + dihedral_coeff @dihedral:007_005_048_048 0.0 1.682 0.0 0.0 + dihedral_coeff @dihedral:007_005_051_020 -1.257 -1.806 0.003 0.0 + dihedral_coeff @dihedral:007_005_056_003 3.0 3.0 0.0 0.0 + dihedral_coeff @dihedral:007_005_064_004 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:007_005_064_005 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:007_005_079_013 -0.75 0.0 0.0 0.0 + dihedral_coeff @dihedral:007_005_079_023 0.75 0.0 0.0 0.0 + dihedral_coeff @dihedral:007_005_079_048 2.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_013_013_003 -4.344 -1.714 0.0 0.0 + dihedral_coeff @dihedral:X_013_013_013 1.711 -0.5 0.663 0.0 + dihedral_coeff @dihedral:X_013_013_024 1.428 0.086 0.029 0.0 + dihedral_coeff @dihedral:001_013_013_001 -2.5 0.0 0.25 0.0 + dihedral_coeff @dihedral:001_013_013_005 0.0 0.0 0.54 0.0 + dihedral_coeff @dihedral:001_013_013_013 0.3 -0.4 0.4 0.0 + dihedral_coeff @dihedral:001_013_013_046 0.0 0.0 0.4 0.0 + dihedral_coeff @dihedral:003_013_013_003 -0.55 0.0 1.0 0.0 + dihedral_coeff @dihedral:003_013_013_005 -6.18 0.0 0.0 0.0 + dihedral_coeff @dihedral:003_013_013_013 -2.06 -0.313 0.315 0.0 + dihedral_coeff @dihedral:003_013_013_015 -4.344 -1.714 0.0 0.0 + dihedral_coeff @dihedral:003_013_013_016 -4.344 -1.714 0.0 0.0 + dihedral_coeff @dihedral:003_013_013_024 -9.0 2.0 0.8 0.0 + dihedral_coeff @dihedral:003_013_013_046 0.0 0.0 -0.1 0.0 + dihedral_coeff @dihedral:003_013_013_048 -1.697 -0.456 0.585 0.0 + dihedral_coeff @dihedral:003_013_013_080 -1.697 -0.456 0.585 0.0 + dihedral_coeff @dihedral:005_013_013_005 9.508 0.0 0.0 0.0 + dihedral_coeff @dihedral:005_013_013_013 -1.552 0.0 0.0 0.0 + dihedral_coeff @dihedral:005_013_013_020 4.319 0.0 0.0 0.0 + dihedral_coeff @dihedral:005_013_013_044 8.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:005_013_013_024 6.28 -1.467 2.03 0.0 + dihedral_coeff @dihedral:005_013_013_046 0.0 0.0 0.468 0.0 + dihedral_coeff @dihedral:013_013_013_013 1.3 -0.05 0.2 0.0 + dihedral_coeff @dihedral:013_013_013_015 1.262 -0.198 0.465 0.0 + dihedral_coeff @dihedral:013_013_013_016 2.619 -0.62 0.258 0.0 + dihedral_coeff @dihedral:013_013_013_019 0.0 -0.65 0.0 0.0 + dihedral_coeff @dihedral:013_013_013_021 0.0 0.0 0.4 0.0 + dihedral_coeff @dihedral:013_013_013_044 2.392 -0.674 0.55 0.0 + dihedral_coeff @dihedral:013_013_013_024 0.845 -0.962 0.713 0.0 + dihedral_coeff @dihedral:013_013_013_046 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:013_013_013_051 1.3 -0.05 0.2 0.0 + dihedral_coeff @dihedral:013_013_013_053 2.732 -0.229 0.485 0.0 + dihedral_coeff @dihedral:013_013_013_065 0.0 0.0 0.4 0.0 + dihedral_coeff @dihedral:013_013_013_066 0.0 0.0 0.4 0.0 + dihedral_coeff @dihedral:013_013_013_079 1.262 -0.198 0.465 0.0 + dihedral_coeff @dihedral:013_013_013_107 1.964 0.0 0.659 0.0 + dihedral_coeff @dihedral:013_013_013_108 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:015_013_013_046 0.0 0.0 0.452 0.0 + dihedral_coeff @dihedral:016_013_013_046 0.0 0.0 0.452 0.0 + dihedral_coeff @dihedral:019_013_013_046 0.0 0.0 0.366 0.0 + dihedral_coeff @dihedral:020_013_013_020 -0.55 0.0 0.0 0.0 + dihedral_coeff @dihedral:020_013_013_046 0.0 0.0 0.468 0.0 + dihedral_coeff @dihedral:021_013_013_021 -0.25 0.0 0.0 0.0 + dihedral_coeff @dihedral:021_013_013_044 2.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:021_013_013_046 0.0 0.0 0.4 0.0 + dihedral_coeff @dihedral:044_013_013_044 11.035 -0.968 0.27 0.0 + dihedral_coeff @dihedral:044_013_013_046 -1.013 -0.709 0.473 0.0 + dihedral_coeff @dihedral:044_013_013_048 -0.8 0.0 0.0 0.0 + dihedral_coeff @dihedral:024_013_013_046 0.0 0.0 0.464 0.0 + dihedral_coeff @dihedral:024_013_013_048 0.845 -0.962 0.713 0.0 + dihedral_coeff @dihedral:024_013_013_080 0.845 -0.962 0.713 0.0 + dihedral_coeff @dihedral:046_013_013_046 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:046_013_013_047 0.0 0.0 0.366 0.0 + dihedral_coeff @dihedral:046_013_013_048 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:046_013_013_051 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:046_013_013_053 0.0 0.0 0.384 0.0 + dihedral_coeff @dihedral:046_013_013_055 0.0 0.0 -0.582 0.0 + dihedral_coeff @dihedral:046_013_013_059 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:046_013_013_062 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:046_013_013_065 0.0 0.0 0.4 0.0 + dihedral_coeff @dihedral:046_013_013_066 0.0 0.0 0.4 0.0 + dihedral_coeff @dihedral:046_013_013_079 0.0 0.0 0.452 0.0 + dihedral_coeff @dihedral:046_013_013_080 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:046_013_013_082 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:046_013_013_083 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:046_013_013_084 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:046_013_013_087 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:046_013_013_088 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:046_013_013_102 0.0 0.0 -0.225 0.0 + dihedral_coeff @dihedral:046_013_013_104 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:046_013_013_107 0.0 0.0 0.464 0.0 + dihedral_coeff @dihedral:046_013_013_108 0.0 0.0 0.45 0.0 + dihedral_coeff @dihedral:046_013_013_109 0.0 0.0 0.366 0.0 + dihedral_coeff @dihedral:048_013_013_053 1.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:108_013_013_108 5.2 -0.5 0.0 0.0 + dihedral_coeff @dihedral:013_013_015_017 -0.759 -0.282 0.68 0.0 + dihedral_coeff @dihedral:046_013_015_017 0.0 0.0 0.48 0.0 + dihedral_coeff @dihedral:013_013_016_013 0.925 -0.576 0.677 0.0 + dihedral_coeff @dihedral:013_013_016_016 1.941 -0.836 0.935 0.0 + dihedral_coeff @dihedral:046_013_016_013 0.0 0.0 0.647 0.0 + dihedral_coeff @dihedral:046_013_016_016 0.0 0.0 0.558 0.0 + dihedral_coeff @dihedral:046_013_016_048 0.0 0.0 0.647 0.0 + dihedral_coeff @dihedral:X_013_018_019 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_018_019 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_013_019_018 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_013_019_019 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_019_019 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_019_019 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_013_020_013 -0.521 -2.018 1.996 0.0 + dihedral_coeff @dihedral:056_013_020_013 -0.5 -1.5 1.0 0.0 + dihedral_coeff @dihedral:057_013_020_013 -0.5 -1.5 1.0 0.0 + dihedral_coeff @dihedral:013_013_020_003 -1.22 -0.126 0.422 0.0 + dihedral_coeff @dihedral:013_013_020_013 0.65 -0.25 0.67 0.0 + dihedral_coeff @dihedral:013_013_020_064 -1.42 -0.62 0.1 0.0 + dihedral_coeff @dihedral:046_013_020_X 0.0 0.0 0.76 0.0 + dihedral_coeff @dihedral:046_013_020_003 0.0 0.0 0.198 0.0 + dihedral_coeff @dihedral:046_013_020_047 0.0 0.0 0.76 0.0 + dihedral_coeff @dihedral:046_013_020_048 0.0 0.0 0.76 0.0 + dihedral_coeff @dihedral:046_013_020_051 0.0 0.0 0.76 0.0 + dihedral_coeff @dihedral:046_013_020_064 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:X_013_024_045 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:003_013_024_003 -2.365 0.912 -0.85 0.0 + dihedral_coeff @dihedral:003_013_024_013 -1.737 1.251 -3.501 0.0 + dihedral_coeff @dihedral:003_013_024_045 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_024_003 0.0 0.462 0.0 0.0 + dihedral_coeff @dihedral:013_013_024_013 4.753 -0.734 0.0 0.0 + dihedral_coeff @dihedral:013_013_024_045 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_024_059 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_024_079 2.929 -2.533 0.497 0.0 + dihedral_coeff @dihedral:013_013_024_091 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:046_013_024_003 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_024_013 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_024_045 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_024_048 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_024_079 1.362 -1.457 0.149 0.0 + dihedral_coeff @dihedral:048_013_024_059 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_044_013 0.416 -0.128 0.695 0.0 + dihedral_coeff @dihedral:013_013_044_045 -0.19 -0.417 0.418 0.0 + dihedral_coeff @dihedral:046_013_044_013 0.0 0.0 0.56 0.0 + dihedral_coeff @dihedral:046_013_044_045 0.0 0.0 0.4 0.0 + dihedral_coeff @dihedral:046_013_044_048 0.0 0.0 0.56 0.0 + dihedral_coeff @dihedral:X_013_047_013 1.711 -0.5 0.663 0.0 + dihedral_coeff @dihedral:X_013_047_046 0.0 0.0 0.468 0.0 + dihedral_coeff @dihedral:X_013_047_047 0.5 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_013_047_050 0.5 0.0 0.0 0.0 + dihedral_coeff @dihedral:001_013_047_047 0.5 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_047_013 2.817 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dihedral_coeff @dihedral:065_013_048_048 0.0 0.0 0.4 0.0 + dihedral_coeff @dihedral:X_013_050_047 0.5 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_050_050 0.346 0.405 -0.904 0.0 + dihedral_coeff @dihedral:046_013_050_047 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:046_013_050_050 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:046_013_050_109 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:013_013_051_X 1.711 -0.5 0.663 0.0 + dihedral_coeff @dihedral:013_013_051_046 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:046_013_051_020 0.0 0.0 0.468 0.0 + dihedral_coeff @dihedral:013_013_053_013 1.438 -0.124 0.264 0.0 + dihedral_coeff @dihedral:013_013_053_045 0.0 0.0 0.347 0.0 + dihedral_coeff @dihedral:046_013_053_013 0.0 0.0 0.302 0.0 + dihedral_coeff @dihedral:046_013_053_045 0.0 0.0 0.261 0.0 + dihedral_coeff @dihedral:046_013_053_048 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:046_013_053_054 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:013_013_055_045 -0.19 -0.417 0.418 0.0 + dihedral_coeff 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0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_080_060 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_080_084 0.0 0.0 -0.48 0.0 + dihedral_coeff @dihedral:013_013_082_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_082_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_083_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_083_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:001_013_084_X 0.0 0.45 0.0 0.0 + dihedral_coeff @dihedral:013_013_084_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_084_057 1.7 -0.6 0.0 0.0 + dihedral_coeff @dihedral:021_013_084_X 0.0 -0.4 0.0 0.0 + dihedral_coeff @dihedral:046_013_084_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:001_013_087_X 0.0 0.45 0.0 0.0 + dihedral_coeff @dihedral:013_013_087_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:021_013_087_X 0.0 -0.4 0.0 0.0 + dihedral_coeff @dihedral:046_013_087_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_088_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_013_088_X 0.0 0.0 0.0 0.0 + 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0.0 0.0 + dihedral_coeff @dihedral:013_020_051_005 -0.375 -1.358 0.004 0.0 + dihedral_coeff @dihedral:013_020_051_013 0.65 -0.25 0.67 0.0 + dihedral_coeff @dihedral:013_020_051_020 -0.375 -1.358 0.004 0.0 + dihedral_coeff @dihedral:013_020_051_046 0.0 0.0 0.76 0.0 + dihedral_coeff @dihedral:013_020_056_003 3.0 3.0 0.0 0.0 + dihedral_coeff @dihedral:013_020_059_056 0.0 5.2 0.0 0.0 + dihedral_coeff @dihedral:X_020_064_052 0.0 0.0 0.562 0.0 + dihedral_coeff @dihedral:013_020_064_013 3.5 -3.3 1.5 0.0 + dihedral_coeff @dihedral:013_020_064_052 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:048_020_064_004 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:084_020_082_061 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:082_020_084_088 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:084_020_084_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:084_020_084_087 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:108_020_108_013 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:108_020_108_020 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_024_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:003_024_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:013_024_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:045_024_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:059_024_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:082_024_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:084_024_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:X_024_059_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_024_059_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:045_024_059_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_024_060_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_024_079_023 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_024_079_048 2.074 -2.966 2.473 0.0 + dihedral_coeff @dihedral:045_024_079_048 1.671 -4.901 0.669 0.0 + dihedral_coeff @dihedral:013_024_082_061 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:045_024_082_016 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:045_024_082_020 0.0 2.1 0.0 0.0 + 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dihedral_coeff @dihedral:003_024_091_046 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:003_024_091_089 -1.396 -0.427 0.0 0.0 + dihedral_coeff @dihedral:003_024_091_091 -1.396 -0.427 0.0 0.0 + dihedral_coeff @dihedral:045_024_091_046 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:045_024_091_089 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:045_024_091_091 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_024_106_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_044_044_013 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:013_044_044_045 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:045_044_044_045 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:013_044_048_048 -7.582 3.431 3.198 0.0 + dihedral_coeff @dihedral:045_044_048_048 0.0 2.03 0.0 0.0 + dihedral_coeff @dihedral:059_044_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:082_044_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:084_044_048_048 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:045_044_082_016 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:045_044_082_061 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:048_044_082_016 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:048_044_082_061 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:047_046_047_013 0.0 -8.0 0.0 0.0 + dihedral_coeff @dihedral:047_046_047_046 0.0 -8.0 0.0 0.0 + dihedral_coeff @dihedral:X_047_047_X 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:X_047_047_019 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:003_047_047_024 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:003_047_047_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:005_047_047_013 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:005_047_047_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_047_047_013 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_047_047_019 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_047_047_020 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_047_047_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:019_047_047_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:020_047_047_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:021_047_047_021 -1.6 14.0 0.0 0.0 + dihedral_coeff @dihedral:021_047_047_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_047_047_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_047_047_048 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_047_048_048 0.205 -0.531 0.0 0.0 + dihedral_coeff @dihedral:046_047_048_048 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:046_047_048_056 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:047_047_048_048 1.241 3.353 -0.286 0.0 + dihedral_coeff @dihedral:013_047_050_013 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_047_050_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_047_050_048 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_047_050_050 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_047_050_109 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:024_047_050_003 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_047_050_013 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_047_050_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_047_050_048 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_047_050_050 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_047_050_109 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:X_047_084_X 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X_047_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:003_047_086_086 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_047_086_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_047_086_024 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_047_087_X 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X_047_088_X 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:013_047_110_047 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_047_110_047 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_048_048_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_048_048_013 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_048_048_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_048_048_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:001_048_048_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:001_048_048_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:013_048_048_013 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:013_048_048_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:013_048_048_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:013_048_048_050 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:021_048_048_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:021_048_048_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:044_048_048_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:047_048_048_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_048_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_048_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_048_050 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_048_055 0.0 1.62 0.0 -0.44 + dihedral_coeff @dihedral:048_048_048_060 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_048_065 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_048_066 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_048_086 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_048_109 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_048_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_048_050 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_048_060 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_048_065 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_048_066 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_048_086 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_048_109 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:056_048_048_086 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_050_046 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:048_048_050_047 1.241 3.353 -0.286 0.0 + dihedral_coeff @dihedral:056_048_050_046 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:056_048_050_047 1.241 3.353 -0.286 0.0 + dihedral_coeff @dihedral:048_048_053_013 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:048_048_053_054 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_048_055_045 0.0 2.03 0.0 0.0 + dihedral_coeff @dihedral:048_048_055_045 0.0 3.9 0.0 0.0 + dihedral_coeff @dihedral:055_048_055_013 0.0 7.936 0.0 0.0 + dihedral_coeff @dihedral:055_048_055_045 0.0 3.9 0.0 0.0 + dihedral_coeff @dihedral:060_048_055_045 0.0 2.03 0.0 0.0 + dihedral_coeff @dihedral:X_048_056_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_056_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_056_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_048_060_X 0.0 7.0 0.0 0.0 + dihedral_coeff @dihedral:X_048_079_023 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:048_048_079_013 0.0 -0.9 0.0 0.0 + dihedral_coeff @dihedral:048_048_079_024 1.656 -0.768 -0.117 0.0 + dihedral_coeff @dihedral:048_048_086_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_086_056 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_048_086_086 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_086_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_086_056 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_086_086 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:056_048_086_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:056_048_086_086 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_048_088_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:056_048_101_013 0.0 3.651 0.0 0.0 + dihedral_coeff @dihedral:048_048_102_103 0.0 1.15 0.0 0.0 + dihedral_coeff @dihedral:048_048_109_013 0.205 -0.531 0.0 0.0 + dihedral_coeff @dihedral:048_048_109_046 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:048_048_109_109 1.241 3.353 -0.286 0.0 + dihedral_coeff @dihedral:X_050_050_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:003_050_050_003 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:013_050_050_013 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:013_050_050_046 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:013_050_050_047 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:046_050_050_046 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:046_050_050_047 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:047_050_050_047 1.423 4.055 0.858 0.0 + dihedral_coeff @dihedral:013_050_109_013 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:013_050_109_109 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:046_050_109_013 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:046_050_109_046 0.0 0.0 0.3 0.0 + dihedral_coeff @dihedral:046_050_109_109 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:047_050_109_013 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:047_050_109_046 0.0 0.0 -0.372 0.0 + dihedral_coeff @dihedral:047_050_109_109 1.423 4.055 0.858 0.0 + dihedral_coeff @dihedral:013_053_082_061 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:048_053_082_061 0.0 2.1 0.0 0.0 + dihedral_coeff @dihedral:045_055_059_X 0.0 2.03 0.0 0.0 + dihedral_coeff @dihedral:013_056_056_013 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:013_056_056_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_056_056_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_056_059_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_056_059_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_056_060_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_056_062_X 0.0 10.0 0.0 0.0 + dihedral_coeff @dihedral:X_056_082_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_056_086_048 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_056_086_086 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_057_060_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:045_057_060_X 0.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:X_057_061_X 0.0 10.0 0.0 0.0 + dihedral_coeff @dihedral:X_057_062_X 0.0 10.0 0.0 0.0 + dihedral_coeff @dihedral:X_057_081_X 0.0 3.05 0.0 0.0 + dihedral_coeff @dihedral:X_057_082_X 0.0 4.65 0.0 0.0 + dihedral_coeff @dihedral:X_057_082_049 0.0 10.0 0.0 0.0 + dihedral_coeff @dihedral:045_057_082_X 0.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:X_057_084_X 0.0 2.8 0.0 0.0 + dihedral_coeff @dihedral:045_057_084_X 0.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:061_057_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:084_057_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X_060_060_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_060_061_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_060_080_X 0.0 3.35 0.0 0.0 + dihedral_coeff @dihedral:X_060_081_X 0.0 6.0 0.0 0.0 + dihedral_coeff @dihedral:X_060_087_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_060_087_084 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:060_060_087_084 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_061_061_X 0.0 10.0 0.0 0.0 + dihedral_coeff @dihedral:X_061_062_X 0.0 10.0 0.0 0.0 + dihedral_coeff @dihedral:X_061_082_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_061_082_049 0.0 10.0 0.0 0.0 + dihedral_coeff @dihedral:083_061_082_016 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:088_061_082_016 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:088_061_082_020 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_061_083_X 0.0 4.8 0.0 0.0 + dihedral_coeff @dihedral:082_061_083_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:082_061_083_084 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_061_084_X 0.0 10.0 0.0 0.0 + dihedral_coeff @dihedral:X_061_088_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:082_061_088_084 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_080_084_X 0.0 13.05 0.0 0.0 + dihedral_coeff @dihedral:X_082_084_X 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:016_082_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:020_082_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:057_082_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:061_082_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X_082_087_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_083_084_X 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:X_083_084_049 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:049_083_084_X 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:049_083_084_016 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:049_083_084_049 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:061_083_084_016 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:061_083_084_020 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:061_083_084_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_083_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:061_083_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:061_083_087_X 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:084_083_087_X 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X_084_084_X 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:X_084_084_049 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:016_084_084_049 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:049_084_084_049 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:X_084_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:016_084_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:020_084_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:057_084_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X_084_087_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_084_087_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_084_087_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_084_088_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:016_084_088_049 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:016_084_088_061 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:020_084_088_061 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_084_088_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:049_084_088_061 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:048_086_086_048 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:048_086_086_056 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:048_086_087_X 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:048_086_088_X 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:048_086_088_061 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:056_086_088_X 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X_087_087_020 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X_087_087_057 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:X_087_087_087 0.0 2.17 0.0 0.0 + dihedral_coeff @dihedral:049_087_087_049 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:004_089_090_013 0.0 6.089 0.0 0.0 + dihedral_coeff @dihedral:004_089_090_045 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:004_089_090_048 0.0 6.089 0.0 0.0 + dihedral_coeff @dihedral:004_089_090_091 0.0 20.0 0.0 0.0 + dihedral_coeff @dihedral:091_089_090_013 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:091_089_090_045 0.0 4.9 0.0 0.0 + dihedral_coeff @dihedral:091_089_090_048 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:091_089_090_091 2.3 6.089 0.0 0.0 + dihedral_coeff @dihedral:X_089_091_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:004_089_091_046 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:004_089_091_091 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:090_089_091_046 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:090_089_091_091 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_090_091_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_090_091_046 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_090_091_091 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_091_091_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_091_091_024 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_091_091_013 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_091_091_046 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_091_091_046 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:046_091_091_091 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:091_091_091_091 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:X_109_109_X 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_109_109_013 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_109_109_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_109_109_048 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_109_109_050 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:013_109_109_109 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_109_109_046 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_109_109_048 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_109_109_050 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:046_109_109_109 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:048_109_109_048 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:048_109_109_050 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:048_109_109_109 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:050_109_109_050 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:050_109_109_109 0.0 14.0 0.0 0.0 + dihedral_coeff @dihedral:109_109_109_109 1.423 4.055 0.858 0.0 + dihedral_coeff @dihedral:024_003_013_053 1.816 1.222 1.581 0.0 + dihedral_coeff @dihedral:052_003_013_024 0.0 0.82 0.0 0.0 + dihedral_coeff @dihedral:003_013_013_053 1.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:003_013_013_083 -1.697 -0.456 0.585 0.0 + dihedral_coeff @dihedral:003_013_013_084 -1.697 -0.456 0.585 0.0 + dihedral_coeff @dihedral:003_013_013_085 -1.697 -0.456 0.585 0.0 + dihedral_coeff @dihedral:005_013_013_053 6.28 -1.467 2.03 0.0 + dihedral_coeff @dihedral:015_013_013_053 1.428 0.086 0.029 0.0 + dihedral_coeff @dihedral:016_013_013_053 1.428 0.086 0.029 0.0 + dihedral_coeff @dihedral:013_013_013_055 2.732 -0.229 0.485 0.0 + dihedral_coeff @dihedral:024_013_013_083 0.845 -0.962 0.713 0.0 + dihedral_coeff @dihedral:053_013_013_083 1.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:024_013_013_084 0.845 -0.962 0.713 0.0 + dihedral_coeff @dihedral:053_013_013_084 1.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:024_013_013_085 0.845 -0.962 0.713 0.0 + dihedral_coeff @dihedral:046_013_013_085 0.0 0.0 0.462 0.0 + dihedral_coeff @dihedral:053_013_013_085 1.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:003_013_053_013 1.438 -0.124 0.264 0.0 + dihedral_coeff @dihedral:003_013_053_054 0.0 0.0 0.347 0.0 + dihedral_coeff @dihedral:013_013_053_054 0.0 0.0 0.347 0.0 + dihedral_coeff @dihedral:046_013_055_054 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_085_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:013_013_085_057 1.7 -0.6 0.0 0.0 + dihedral_coeff @dihedral:046_013_085_X 0.0 0.0 0.0 0.0 + dihedral_coeff @dihedral:055_048_055_054 0.0 3.9 0.0 0.0 + dihedral_coeff @dihedral:X_048_081_X 0.0 7.25 0.0 0.0 + dihedral_coeff @dihedral:X_057_085_X 0.0 5.0 0.0 0.0 + dihedral_coeff @dihedral:X_085_085_X 0.0 10.75 0.0 0.0 + dihedral_coeff @dihedral:013_013_013_020 1.3 -0.05 0.2 0.0 + dihedral_coeff @dihedral:013_013_013_047 1.3 -0.05 0.2 0.0 } #(end of dihedral_coeffs) # Rules for creating dihedral interactions according to atom type: @@ -7327,806 +7340,806 @@ OPLSAA { # (* = wildcard) write_once("Data Dihedrals By Type") { - @dihedral:X-2-2-2 @atom:* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* - @dihedral:X-2-2-6 @atom:* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i* - @dihedral:1-2-2-2 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* - @dihedral:1-2-2-6 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i* - @dihedral:2-2-2-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* - @dihedral:2-2-2-6 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i* - @dihedral:2-2-2-10 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i* - @dihedral:2-2-2-13 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13_i* - @dihedral:2-2-2-65 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d65_i* - @dihedral:6-2-2-6 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d6_i* - @dihedral:6-2-2-65 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d65_i* - @dihedral:10-2-2-10 @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i* - @dihedral:2-2-5-7 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* - @dihedral:6-2-5-7 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* - @dihedral:10-2-5-7 @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* - @dihedral:X-2-10-2 @atom:* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* - @dihedral:2-2-10-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* - @dihedral:2-2-13-2 @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d2_i* - @dihedral:6-2-20-2 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d2_i* - @dihedral:6-2-20-6 @atom:*_b*_a*_d6_i* @atom:*_b*_a*_d2_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d6_i* - @dihedral:4-3-3-4 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d4_i* - @dihedral:4-3-3-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* - @dihedral:4-3-3-24 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* - @dihedral:4-3-3-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i* - @dihedral:13-3-3-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* - @dihedral:13-3-3-24 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* - @dihedral:13-3-3-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i* - @dihedral:24-3-3-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i* - @dihedral:46-3-3-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d46_i* - @dihedral:3-3-5-7 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* - @dihedral:4-3-5-7 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* - @dihedral:13-3-5-7 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* - @dihedral:24-3-5-7 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* - @dihedral:46-3-5-7 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* - @dihedral:48-3-5-7 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d7_i* - @dihedral:1-3-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:1-3-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:3-3-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:4-3-13-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:* - @dihedral:4-3-13-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:4-3-13-21 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i* - @dihedral:4-3-13-44 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* - @dihedral:4-3-13-24 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* - @dihedral:4-3-13-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:4-3-13-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* - @dihedral:5-3-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:5-3-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* - @dihedral:5-3-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:13-3-13-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:13-3-13-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:20-3-13-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:20-3-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:21-3-13-13 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:21-3-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:24-3-13-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:24-3-13-21 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i* - @dihedral:24-3-13-24 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* - @dihedral:24-3-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:46-3-13-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:46-3-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:48-3-13-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:52-3-13-13 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:52-3-13-44 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* - @dihedral:52-3-13-46 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:65-3-13-13 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:65-3-13-46 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:107-3-13-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:4-3-20-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* - @dihedral:4-3-20-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* - @dihedral:13-3-20-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* - @dihedral:13-3-20-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* - @dihedral:24-3-20-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* - @dihedral:46-3-20-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* - @dihedral:48-3-20-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* - @dihedral:3-3-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* - @dihedral:3-3-24-45 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:4-3-24-5 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d5_i* - @dihedral:4-3-24-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* - @dihedral:4-3-24-45 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:4-3-24-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47_i* - @dihedral:4-3-24-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* - @dihedral:4-3-24-91 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* - @dihedral:5-3-24-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* - @dihedral:5-3-24-45 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:13-3-24-5 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d5_i* - @dihedral:13-3-24-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* - @dihedral:13-3-24-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:13-3-24-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* - @dihedral:20-3-24-13 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* - @dihedral:20-3-24-45 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:24-3-24-3 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* - @dihedral:24-3-24-13 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* - @dihedral:24-3-24-45 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:46-3-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* - @dihedral:46-3-24-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:47-3-24-45 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:48-3-24-45 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:48-3-24-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* - @dihedral:48-3-24-84 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* - @dihedral:48-3-24-87 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i* - @dihedral:84-3-24-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* - @dihedral:84-3-24-84 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* - @dihedral:84-3-24-87 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i* - @dihedral:87-3-24-45 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:87-3-24-48 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* - @dihedral:87-3-24-84 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* - @dihedral:87-3-24-87 @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i* - @dihedral:X-3-47-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:4-3-47-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:4-3-47-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:5-3-47-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:24-3-47-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:24-3-47-47 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:107-3-47-46 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:107-3-47-47 @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:4-3-48-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:5-3-48-48 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-3-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:20-3-48-48 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:24-3-48-48 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:46-3-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:X-3-50-13 @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i* - @dihedral:4-3-50-47 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* - @dihedral:5-3-50-47 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* - @dihedral:13-3-50-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* - @dihedral:13-3-56-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:* - @dihedral:13-3-56-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i* - @dihedral:46-3-56-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:* - @dihedral:46-3-56-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d45_i* - @dihedral:X-3-60-X @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d60_i* @atom:* - @dihedral:4-3-60-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d60_i* @atom:* - @dihedral:4-3-82-X @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:* - @dihedral:4-3-82-57 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d57_i* - @dihedral:4-3-82-61 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:82-3-82-57 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d57_i* - @dihedral:82-3-82-61 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:4-3-84-20 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* - @dihedral:4-3-84-87 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* - @dihedral:84-3-84-20 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* - @dihedral:84-3-84-87 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* - @dihedral:48-3-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:X-3-87-X @atom:* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:4-3-87-84 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i* - @dihedral:4-3-87-87 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* - @dihedral:24-3-87-84 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i* - @dihedral:24-3-87-87 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* - @dihedral:4-3-107-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i* - @dihedral:13-3-107-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i* - @dihedral:4-3-109-109 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:5-3-109-109 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:X-4-106-X @atom:* @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d106_i* @atom:* - @dihedral:7-5-10-2 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d2_i* - @dihedral:7-5-10-6 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d10_i* @atom:*_b*_a*_d6_i* - @dihedral:7-5-13-2 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d2_i* - @dihedral:7-5-13-6 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d6_i* - @dihedral:7-5-13-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:7-5-13-46 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:7-5-13-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* - @dihedral:7-5-13-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* - @dihedral:7-5-13-50 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* - @dihedral:7-5-44-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* - @dihedral:7-5-44-45 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* - @dihedral:7-5-24-3 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* - @dihedral:7-5-24-45 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:7-5-47-47 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:7-5-48-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:7-5-51-20 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i* - @dihedral:7-5-56-3 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d3_i* - @dihedral:7-5-64-4 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d4_i* - @dihedral:7-5-64-5 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d5_i* - @dihedral:7-5-79-13 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i* - @dihedral:7-5-79-23 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* - @dihedral:7-5-79-48 @atom:*_b*_a*_d7_i* @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* - @dihedral:X-13-13-3 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* - @dihedral:X-13-13-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:X-13-13-24 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* - @dihedral:1-13-13-1 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d1_i* - @dihedral:1-13-13-5 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d5_i* - @dihedral:1-13-13-13 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:1-13-13-46 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:3-13-13-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d3_i* - @dihedral:3-13-13-5 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d5_i* - @dihedral:3-13-13-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:3-13-13-15 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i* - @dihedral:3-13-13-16 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* - @dihedral:3-13-13-24 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* - @dihedral:3-13-13-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:3-13-13-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* - @dihedral:3-13-13-80 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* - @dihedral:5-13-13-5 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d5_i* - @dihedral:5-13-13-13 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:5-13-13-20 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* - @dihedral:5-13-13-44 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* - @dihedral:5-13-13-24 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* - @dihedral:5-13-13-46 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:13-13-13-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-13-15 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i* - @dihedral:13-13-13-16 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* - @dihedral:13-13-13-19 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* - @dihedral:13-13-13-21 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i* - @dihedral:13-13-13-44 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* - @dihedral:13-13-13-24 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* - @dihedral:13-13-13-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:13-13-13-51 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* - @dihedral:13-13-13-53 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* - @dihedral:13-13-13-65 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d65_i* - @dihedral:13-13-13-66 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d66_i* - @dihedral:13-13-13-79 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* - @dihedral:13-13-13-107 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* - @dihedral:13-13-13-108 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* - @dihedral:15-13-13-46 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:16-13-13-46 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:19-13-13-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:20-13-13-20 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* - @dihedral:20-13-13-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:21-13-13-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d21_i* - @dihedral:21-13-13-44 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* - @dihedral:21-13-13-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:44-13-13-44 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* - @dihedral:44-13-13-46 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:44-13-13-48 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* - @dihedral:24-13-13-46 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:24-13-13-48 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* - @dihedral:24-13-13-80 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* - @dihedral:46-13-13-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-13-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* - @dihedral:46-13-13-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* - @dihedral:46-13-13-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* - @dihedral:46-13-13-53 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* - @dihedral:46-13-13-55 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* - @dihedral:46-13-13-59 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* - @dihedral:46-13-13-62 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d62_i* - @dihedral:46-13-13-65 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d65_i* - @dihedral:46-13-13-66 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d66_i* - @dihedral:46-13-13-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* - @dihedral:46-13-13-80 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* - @dihedral:46-13-13-82 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d82_i* - @dihedral:46-13-13-83 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* - @dihedral:46-13-13-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* - @dihedral:46-13-13-87 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* - @dihedral:46-13-13-88 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d88_i* - @dihedral:46-13-13-102 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d102_i* - @dihedral:46-13-13-104 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d104_i* - @dihedral:46-13-13-107 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* - @dihedral:46-13-13-108 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* - @dihedral:46-13-13-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* - @dihedral:48-13-13-53 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* - @dihedral:108-13-13-108 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* - @dihedral:13-13-15-17 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i* - @dihedral:46-13-15-17 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d17_i* - @dihedral:13-13-16-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-16-16 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* - @dihedral:46-13-16-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-16-16 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* - @dihedral:46-13-16-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* - @dihedral:X-13-18-19 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i* - @dihedral:46-13-18-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d19_i* - @dihedral:X-13-19-18 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i* - @dihedral:X-13-19-19 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* - @dihedral:13-13-19-19 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* - @dihedral:46-13-19-19 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* - @dihedral:X-13-20-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* - @dihedral:56-13-20-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* - @dihedral:57-13-20-13 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-20-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* - @dihedral:13-13-20-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-20-64 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* - @dihedral:46-13-20-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:* - @dihedral:46-13-20-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d3_i* - @dihedral:46-13-20-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* - @dihedral:46-13-20-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* - @dihedral:46-13-20-51 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* - @dihedral:46-13-20-64 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* - @dihedral:X-13-24-45 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:3-13-24-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* - @dihedral:3-13-24-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* - @dihedral:3-13-24-45 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:13-13-24-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* - @dihedral:13-13-24-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-24-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:13-13-24-59 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* - @dihedral:13-13-24-79 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* - @dihedral:13-13-24-91 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* - @dihedral:46-13-24-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* - @dihedral:46-13-24-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-24-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-24-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* - @dihedral:46-13-24-79 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* - @dihedral:48-13-24-59 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* - @dihedral:13-13-44-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-44-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-44-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-44-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-44-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* - @dihedral:X-13-47-13 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:X-13-47-46 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:X-13-47-47 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:X-13-47-50 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* - @dihedral:1-13-47-47 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:13-13-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-47-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:13-13-47-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* - @dihedral:46-13-47-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-47-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:46-13-47-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* - @dihedral:46-13-47-110 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d110_i* - @dihedral:47-13-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:47-13-47-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:X-13-48-48 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:1-13-48-48 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-48-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* - @dihedral:21-13-48-48 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:46-13-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:64-13-48-48 @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:65-13-48-48 @atom:*_b*_a*_d65_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:X-13-50-47 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* - @dihedral:13-13-50-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* - @dihedral:46-13-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* - @dihedral:46-13-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* - @dihedral:46-13-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* - @dihedral:13-13-51-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* @atom:* - @dihedral:13-13-51-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-51-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i* - @dihedral:13-13-53-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-53-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-53-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-53-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-53-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d48_i* - @dihedral:46-13-53-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* - @dihedral:13-13-55-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* - @dihedral:13-13-55-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-55-54 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i* - @dihedral:46-13-55-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-55-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-55-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-56-18 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d18_i* - @dihedral:X-13-57-X @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:* - @dihedral:13-13-57-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:* - @dihedral:13-13-57-62 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* - @dihedral:13-13-57-82 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* - @dihedral:20-13-57-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:* - @dihedral:20-13-57-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* - @dihedral:20-13-57-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* - @dihedral:13-13-59-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* @atom:* - @dihedral:13-13-59-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* - @dihedral:46-13-59-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d59_i* @atom:* - @dihedral:13-13-62-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d62_i* @atom:* - @dihedral:46-13-62-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d62_i* @atom:* - @dihedral:46-13-64-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* - @dihedral:46-13-64-52 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* - @dihedral:48-13-64-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* - @dihedral:48-13-64-52 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* - @dihedral:X-13-79-23 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* - @dihedral:X-13-79-24 @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d24_i* - @dihedral:13-13-79-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-79-23 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* - @dihedral:46-13-79-5 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d5_i* - @dihedral:46-13-79-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-79-23 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* - @dihedral:46-13-79-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-80-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:* - @dihedral:13-13-80-60 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i* - @dihedral:13-13-80-84 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* - @dihedral:46-13-80-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:* - @dihedral:46-13-80-60 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d60_i* - @dihedral:46-13-80-84 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* - @dihedral:13-13-82-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d82_i* @atom:* - @dihedral:46-13-82-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d82_i* @atom:* - @dihedral:13-13-83-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* @atom:* - @dihedral:46-13-83-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* @atom:* - @dihedral:1-13-84-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:13-13-84-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:13-13-84-57 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d57_i* - @dihedral:21-13-84-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:46-13-84-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:1-13-87-X @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:13-13-87-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:21-13-87-X @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:46-13-87-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:13-13-88-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:46-13-88-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:X-13-90-X @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d90_i* @atom:* - @dihedral:46-13-90-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d90_i* @atom:* - @dihedral:46-13-91-91 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* - @dihedral:13-13-95-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-95-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d95_i* @atom:*_b*_a*_d46_i* - @dihedral:13-13-102-103 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i* - @dihedral:46-13-102-103 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i* - @dihedral:13-13-104-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-104-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d104_i* @atom:*_b*_a*_d13_i* - @dihedral:X-13-105-X @atom:* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:* - @dihedral:13-13-105-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:* - @dihedral:13-13-105-62 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i* - @dihedral:13-13-105-82 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i* - @dihedral:20-13-105-X @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:* - @dihedral:20-13-105-62 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d62_i* - @dihedral:20-13-105-82 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d105_i* @atom:*_b*_a*_d82_i* - @dihedral:3-13-107-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-107-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* - @dihedral:13-13-107-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-107-3 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d3_i* - @dihedral:46-13-107-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-107-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d107_i* @atom:*_b*_a*_d48_i* - @dihedral:13-13-108-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i* - @dihedral:13-13-108-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i* - @dihedral:46-13-108-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-108-20 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* - @dihedral:46-13-108-45 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d45_i* - @dihedral:13-13-109-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:46-13-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* - @dihedral:46-13-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* - @dihedral:46-13-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:17-15-48-X @atom:*_b*_a*_d17_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d48_i* @atom:* - @dihedral:17-15-48-48 @atom:*_b*_a*_d17_i* @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-16-16-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* - @dihedral:13-16-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-16-48-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* - @dihedral:13-16-59-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* - @dihedral:84-16-82-X @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d82_i* @atom:* - @dihedral:84-16-82-61 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:82-16-84-49 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* - @dihedral:82-16-84-83 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d83_i* - @dihedral:82-16-84-88 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* - @dihedral:X-16-91-X @atom:* @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d91_i* @atom:* - @dihedral:19-18-48-X @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d48_i* @atom:* - @dihedral:19-18-48-48 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:18-18-56-13 @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i* - @dihedral:18-18-56-46 @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d18_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d46_i* - @dihedral:X-19-19-X @atom:* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:* - @dihedral:13-19-19-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d13_i* - @dihedral:13-19-19-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d46_i* - @dihedral:13-19-19-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* - @dihedral:13-19-19-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d109_i* - @dihedral:46-19-19-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* - @dihedral:46-19-19-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d109_i* - @dihedral:19-19-47-13 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:19-19-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:19-19-47-47 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:13-20-44-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* - @dihedral:13-20-44-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* - @dihedral:13-20-47-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - @dihedral:13-20-47-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:13-20-47-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* - @dihedral:13-20-47-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* - @dihedral:3-20-48-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-20-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-20-48-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* - @dihedral:64-20-48-48 @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-20-51-5 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d5_i* - @dihedral:13-20-51-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d13_i* - @dihedral:13-20-51-20 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d20_i* - @dihedral:13-20-51-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d51_i* @atom:*_b*_a*_d46_i* - @dihedral:13-20-56-3 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d3_i* - @dihedral:13-20-59-56 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d56_i* - @dihedral:X-20-64-52 @atom:* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* - @dihedral:13-20-64-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d13_i* - @dihedral:13-20-64-52 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d52_i* - @dihedral:48-20-64-4 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d64_i* @atom:*_b*_a*_d4_i* - @dihedral:84-20-82-61 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:82-20-84-88 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* - @dihedral:84-20-84-49 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* - @dihedral:84-20-84-87 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* - @dihedral:108-20-108-13 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d13_i* - @dihedral:108-20-108-20 @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d108_i* @atom:*_b*_a*_d20_i* - @dihedral:X-24-48-48 @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:3-24-48-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-24-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:45-24-48-48 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:59-24-48-48 @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:82-24-48-48 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:84-24-48-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:X-24-59-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* @atom:* - @dihedral:X-24-59-49 @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d49_i* - @dihedral:45-24-59-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d59_i* @atom:* - @dihedral:X-24-60-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d60_i* @atom:* - @dihedral:X-24-79-23 @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* - @dihedral:13-24-79-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* - @dihedral:45-24-79-48 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d48_i* - @dihedral:13-24-82-61 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:45-24-82-16 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* - @dihedral:45-24-82-20 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i* - @dihedral:45-24-82-61 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:48-24-82-16 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* - @dihedral:48-24-82-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i* - @dihedral:48-24-82-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:X-24-84-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:3-24-84-84 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* - @dihedral:45-24-84-16 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* - @dihedral:45-24-84-20 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* - @dihedral:48-24-84-16 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* - @dihedral:48-24-84-20 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* - @dihedral:3-24-86-48 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:3-24-86-56 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* - @dihedral:3-24-86-86 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* - @dihedral:47-24-86-48 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:47-24-86-56 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* - @dihedral:X-24-87-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:X-24-88-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:3-24-91-46 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* - @dihedral:3-24-91-89 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* - @dihedral:3-24-91-91 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* - @dihedral:45-24-91-46 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* - @dihedral:45-24-91-89 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* - @dihedral:45-24-91-91 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* - @dihedral:X-24-106-X @atom:* @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d106_i* @atom:* - @dihedral:13-44-44-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d13_i* - @dihedral:13-44-44-45 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* - @dihedral:45-44-44-45 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d45_i* - @dihedral:13-44-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:45-44-48-48 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:59-44-48-48 @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:82-44-48-48 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:84-44-48-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:45-44-82-16 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* - @dihedral:45-44-82-61 @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:48-44-82-16 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* - @dihedral:48-44-82-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:47-46-47-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d13_i* - 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@atom:*_b*_a*_d47_i* @atom:*_b*_a*_d20_i* - @dihedral:13-47-47-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:19-47-47-46 @atom:*_b*_a*_d19_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:20-47-47-46 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:21-47-47-21 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d21_i* - @dihedral:21-47-47-46 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:46-47-47-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d46_i* - @dihedral:46-47-47-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* - @dihedral:13-47-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:46-47-48-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:46-47-48-56 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* - @dihedral:47-47-48-48 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-47-50-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i* - @dihedral:13-47-50-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* - @dihedral:13-47-50-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i* - @dihedral:13-47-50-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* - @dihedral:13-47-50-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* - @dihedral:24-47-50-3 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d3_i* - @dihedral:46-47-50-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i* - @dihedral:46-47-50-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* - @dihedral:46-47-50-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d48_i* - @dihedral:46-47-50-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* - @dihedral:46-47-50-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* - @dihedral:X-47-84-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:X-47-86-48 @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:3-47-86-86 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* - @dihedral:49-47-86-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:* - @dihedral:49-47-86-24 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d24_i* - @dihedral:X-47-87-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:X-47-88-X @atom:* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:13-47-110-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47_i* - @dihedral:46-47-110-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d110_i* @atom:*_b*_a*_d47_i* - @dihedral:X-48-48-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:* - @dihedral:X-48-48-13 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* - @dihedral:X-48-48-48 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:X-48-48-49 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* - @dihedral:1-48-48-48 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:1-48-48-49 @atom:*_b*_a*_d1_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* - @dihedral:13-48-48-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d13_i* - @dihedral:13-48-48-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:13-48-48-49 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* - @dihedral:13-48-48-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* - @dihedral:21-48-48-48 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:21-48-48-49 @atom:*_b*_a*_d21_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* - @dihedral:44-48-48-49 @atom:*_b*_a*_d44_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* - @dihedral:47-48-48-49 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* - @dihedral:48-48-48-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* - @dihedral:48-48-48-49 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* - @dihedral:48-48-48-50 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* - @dihedral:48-48-48-55 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* - @dihedral:48-48-48-60 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i* - @dihedral:48-48-48-65 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d65_i* - @dihedral:48-48-48-66 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d66_i* - @dihedral:48-48-48-86 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* - @dihedral:48-48-48-109 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* - @dihedral:49-48-48-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d49_i* - @dihedral:49-48-48-50 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* - @dihedral:49-48-48-60 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i* - @dihedral:49-48-48-65 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d65_i* - @dihedral:49-48-48-66 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d66_i* - @dihedral:49-48-48-86 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* - @dihedral:49-48-48-109 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* - @dihedral:56-48-48-86 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* - @dihedral:48-48-50-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* - @dihedral:48-48-50-47 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* - @dihedral:56-48-50-46 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* - @dihedral:56-48-50-47 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* - @dihedral:48-48-53-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* - @dihedral:48-48-53-54 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* - @dihedral:X-48-55-45 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* - @dihedral:48-48-55-45 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* - @dihedral:55-48-55-13 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d13_i* - @dihedral:55-48-55-45 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* - @dihedral:60-48-55-45 @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d45_i* - @dihedral:X-48-56-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:* - @dihedral:48-48-56-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* - @dihedral:49-48-56-48 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* - @dihedral:X-48-60-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i* @atom:* - @dihedral:X-48-79-23 @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d23_i* - @dihedral:48-48-79-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d13_i* - @dihedral:48-48-79-24 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d79_i* @atom:*_b*_a*_d24_i* - @dihedral:48-48-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:48-48-86-56 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* - @dihedral:48-48-86-86 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* - @dihedral:49-48-86-48 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:49-48-86-56 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* - @dihedral:49-48-86-86 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* - @dihedral:56-48-86-48 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:56-48-86-86 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* - @dihedral:49-48-88-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d49_i* - @dihedral:56-48-101-13 @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d101_i* @atom:*_b*_a*_d13_i* - @dihedral:48-48-102-103 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d102_i* @atom:*_b*_a*_d103_i* - @dihedral:48-48-109-13 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* - @dihedral:48-48-109-46 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* - @dihedral:48-48-109-109 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:X-50-50-49 @atom:* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d49_i* - @dihedral:3-50-50-3 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d3_i* - @dihedral:13-50-50-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d13_i* - @dihedral:13-50-50-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* - @dihedral:13-50-50-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* - @dihedral:46-50-50-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d46_i* - @dihedral:46-50-50-47 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* - @dihedral:47-50-50-47 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d47_i* - @dihedral:13-50-109-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* - @dihedral:13-50-109-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:46-50-109-13 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* - @dihedral:46-50-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* - @dihedral:46-50-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:47-50-109-13 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* - @dihedral:47-50-109-46 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* - @dihedral:47-50-109-109 @atom:*_b*_a*_d47_i* @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:13-53-82-61 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:48-53-82-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* - @dihedral:45-55-59-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d59_i* @atom:* - @dihedral:13-56-56-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d13_i* - @dihedral:13-56-56-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* - @dihedral:48-56-56-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d48_i* - @dihedral:X-56-59-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d59_i* @atom:* - @dihedral:X-56-59-49 @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d59_i* @atom:*_b*_a*_d49_i* - @dihedral:X-56-60-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d60_i* @atom:* - @dihedral:X-56-62-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d62_i* @atom:* - @dihedral:X-56-82-X @atom:* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d82_i* @atom:* - @dihedral:48-56-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:48-56-86-86 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* - @dihedral:X-57-60-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d60_i* @atom:* - @dihedral:45-57-60-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d60_i* @atom:* - @dihedral:X-57-61-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d61_i* @atom:* - @dihedral:X-57-62-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d62_i* @atom:* - @dihedral:X-57-81-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d81_i* @atom:* - @dihedral:X-57-82-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:* - @dihedral:X-57-82-49 @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d49_i* - @dihedral:45-57-82-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:* - @dihedral:X-57-84-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:45-57-84-X @atom:*_b*_a*_d45_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:61-57-86-48 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:84-57-86-48 @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:X-60-60-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d60_i* @atom:* - @dihedral:X-60-61-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d61_i* @atom:* - @dihedral:X-60-80-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d80_i* @atom:* - @dihedral:X-60-81-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d81_i* @atom:* - @dihedral:X-60-87-X @atom:* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:48-60-87-84 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i* - @dihedral:60-60-87-84 @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d60_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d84_i* - @dihedral:X-61-61-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d61_i* @atom:* - @dihedral:X-61-62-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d62_i* @atom:* - @dihedral:X-61-82-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:* - @dihedral:X-61-82-49 @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d49_i* - @dihedral:83-61-82-16 @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* - @dihedral:88-61-82-16 @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d16_i* - @dihedral:88-61-82-20 @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d20_i* - @dihedral:X-61-83-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:* - @dihedral:82-61-83-49 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d49_i* - @dihedral:82-61-83-84 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* - @dihedral:X-61-84-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:X-61-88-X @atom:* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:82-61-88-84 @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d84_i* - @dihedral:X-80-84-X @atom:* @atom:*_b*_a*_d80_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:X-82-84-X @atom:* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:16-82-86-48 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:20-82-86-48 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:57-82-86-48 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:61-82-86-48 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:X-82-87-X @atom:* @atom:*_b*_a*_d82_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:X-83-84-X @atom:* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:X-83-84-49 @atom:* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* - @dihedral:49-83-84-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:49-83-84-16 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* - @dihedral:49-83-84-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* - @dihedral:61-83-84-16 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d16_i* - @dihedral:61-83-84-20 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d20_i* - @dihedral:61-83-84-49 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* - @dihedral:X-83-86-48 @atom:* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:61-83-86-48 @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:61-83-87-X @atom:*_b*_a*_d61_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:84-83-87-X @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d83_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:X-84-84-X @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:* - @dihedral:X-84-84-49 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* - @dihedral:16-84-84-49 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* - @dihedral:49-84-84-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d49_i* - @dihedral:X-84-86-48 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:16-84-86-48 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:20-84-86-48 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:57-84-86-48 @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:X-84-87-X @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:X-84-87-49 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d49_i* - @dihedral:49-84-87-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d49_i* - @dihedral:X-84-88-49 @atom:* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d49_i* - @dihedral:16-84-88-49 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d49_i* - @dihedral:16-84-88-61 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* - @dihedral:20-84-88-61 @atom:*_b*_a*_d20_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* - @dihedral:49-84-88-X @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:49-84-88-61 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d84_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* - @dihedral:48-86-86-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d48_i* - @dihedral:48-86-86-56 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d56_i* - @dihedral:48-86-87-X @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d87_i* @atom:* - @dihedral:48-86-88-X @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:48-86-88-61 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d88_i* @atom:*_b*_a*_d61_i* - @dihedral:56-86-88-X @atom:*_b*_a*_d56_i* @atom:*_b*_a*_d86_i* @atom:*_b*_a*_d88_i* @atom:* - @dihedral:X-87-87-20 @atom:* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d20_i* - @dihedral:X-87-87-57 @atom:* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d57_i* - @dihedral:X-87-87-87 @atom:* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* - @dihedral:49-87-87-49 @atom:*_b*_a*_d49_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d87_i* @atom:*_b*_a*_d49_i* - @dihedral:4-89-90-13 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13_i* - @dihedral:4-89-90-45 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d45_i* - @dihedral:4-89-90-48 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d48_i* - @dihedral:4-89-90-91 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* - @dihedral:91-89-90-13 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d13_i* - @dihedral:91-89-90-45 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d45_i* - @dihedral:91-89-90-48 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d48_i* - @dihedral:91-89-90-91 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* - @dihedral:X-89-91-X @atom:* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:* - @dihedral:4-89-91-46 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* - @dihedral:4-89-91-91 @atom:*_b*_a*_d4_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* - @dihedral:90-89-91-46 @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* - @dihedral:90-89-91-91 @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d89_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* - @dihedral:X-90-91-X @atom:* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* @atom:* - @dihedral:X-90-91-46 @atom:* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* - @dihedral:X-90-91-91 @atom:* @atom:*_b*_a*_d90_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* - @dihedral:X-91-91-X @atom:* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:* - @dihedral:X-91-91-24 @atom:* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d24_i* - @dihedral:13-91-91-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d13_i* - @dihedral:13-91-91-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* - @dihedral:46-91-91-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d46_i* - @dihedral:46-91-91-91 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* - @dihedral:91-91-91-91 @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* @atom:*_b*_a*_d91_i* - @dihedral:X-109-109-X @atom:* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:* - @dihedral:13-109-109-13 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d13_i* - @dihedral:13-109-109-46 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* - @dihedral:13-109-109-48 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i* - @dihedral:13-109-109-50 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i* - @dihedral:13-109-109-109 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:46-109-109-46 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d46_i* - @dihedral:46-109-109-48 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i* - @dihedral:46-109-109-50 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i* - @dihedral:46-109-109-109 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:48-109-109-48 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d48_i* - @dihedral:48-109-109-50 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i* - @dihedral:48-109-109-109 @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:50-109-109-50 @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d50_i* - @dihedral:50-109-109-109 @atom:*_b*_a*_d50_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:109-109-109-109 @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* @atom:*_b*_a*_d109_i* - @dihedral:24-3-13-53 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* - @dihedral:52-3-13-24 @atom:*_b*_a*_d52_i* @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d24_i* - @dihedral:3-13-13-53 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* - @dihedral:3-13-13-83 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* - @dihedral:3-13-13-84 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* - @dihedral:3-13-13-85 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* - @dihedral:5-13-13-53 @atom:*_b*_a*_d5_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* - @dihedral:15-13-13-53 @atom:*_b*_a*_d15_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* - @dihedral:16-13-13-53 @atom:*_b*_a*_d16_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* - @dihedral:13-13-13-55 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* - @dihedral:24-13-13-83 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* - @dihedral:53-13-13-83 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d83_i* - @dihedral:24-13-13-84 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* - @dihedral:53-13-13-84 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d84_i* - @dihedral:24-13-13-85 @atom:*_b*_a*_d24_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* - @dihedral:46-13-13-85 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* - @dihedral:53-13-13-85 @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* - @dihedral:3-13-53-13 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d13_i* - @dihedral:3-13-53-54 @atom:*_b*_a*_d3_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* - @dihedral:13-13-53-54 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d53_i* @atom:*_b*_a*_d54_i* - @dihedral:46-13-55-54 @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i* - @dihedral:13-13-85-X @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* @atom:* - @dihedral:13-13-85-57 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* @atom:*_b*_a*_d57_i* - @dihedral:46-13-85-X @atom:*_b*_a*_d46_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d85_i* @atom:* - @dihedral:55-48-55-54 @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d55_i* @atom:*_b*_a*_d54_i* - @dihedral:X-48-81-X @atom:* @atom:*_b*_a*_d48_i* @atom:*_b*_a*_d81_i* @atom:* - @dihedral:X-57-85-X @atom:* @atom:*_b*_a*_d57_i* @atom:*_b*_a*_d85_i* @atom:* - @dihedral:X-85-85-X @atom:* @atom:*_b*_a*_d85_i* @atom:*_b*_a*_d85_i* @atom:* - @dihedral:13-13-13-20 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d20_i* - @dihedral:13-13-13-47 @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d13_i* @atom:*_b*_a*_d47_i* + @dihedral:X_002_002_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* + @dihedral:X_002_002_006 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* + @dihedral:001_002_002_002 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* + @dihedral:001_002_002_006 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* + @dihedral:002_002_002_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* + @dihedral:002_002_002_006 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* + @dihedral:002_002_002_010 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* + @dihedral:002_002_002_013 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i* + @dihedral:002_002_002_065 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i* + @dihedral:006_002_002_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d006*_i* + @dihedral:006_002_002_065 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d065*_i* + @dihedral:010_002_002_010 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* + @dihedral:002_002_005_007 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* + @dihedral:006_002_005_007 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* + @dihedral:010_002_005_007 @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* + @dihedral:X_002_010_002 @atom:* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* + @dihedral:002_002_010_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* + @dihedral:002_002_013_002 @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i* + @dihedral:006_002_020_002 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d002*_i* + @dihedral:006_002_020_006 @atom:*_b*_a*_d006*_i* @atom:*_b*_a*_d002*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d006*_i* + @dihedral:004_003_003_004 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d004*_i* + @dihedral:004_003_003_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* + @dihedral:004_003_003_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* + @dihedral:004_003_003_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_003_003_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_003_003_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* + @dihedral:013_003_003_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* + @dihedral:024_003_003_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_003_003_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d046*_i* + @dihedral:003_003_005_007 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* + @dihedral:004_003_005_007 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* + @dihedral:013_003_005_007 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* + @dihedral:024_003_005_007 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* + @dihedral:046_003_005_007 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* + @dihedral:048_003_005_007 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d007*_i* + @dihedral:001_003_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:001_003_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:003_003_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:004_003_013_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:* + @dihedral:004_003_013_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:004_003_013_021 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* + @dihedral:004_003_013_044 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* + @dihedral:004_003_013_024 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* + @dihedral:004_003_013_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:004_003_013_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* + @dihedral:005_003_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:005_003_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* + @dihedral:005_003_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_003_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_003_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:020_003_013_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:020_003_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:021_003_013_013 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:021_003_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:024_003_013_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:024_003_013_021 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* + @dihedral:024_003_013_024 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* + @dihedral:024_003_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_003_013_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_003_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:048_003_013_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:052_003_013_013 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:052_003_013_044 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* + @dihedral:052_003_013_046 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:065_003_013_013 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:065_003_013_046 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:107_003_013_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:004_003_020_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* + @dihedral:004_003_020_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_003_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_003_020_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* + @dihedral:024_003_020_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_003_020_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* + @dihedral:048_003_020_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* + @dihedral:003_003_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* + @dihedral:003_003_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:004_003_024_005 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i* + @dihedral:004_003_024_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* + @dihedral:004_003_024_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:004_003_024_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i* + @dihedral:004_003_024_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* + @dihedral:004_003_024_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* + @dihedral:005_003_024_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* + @dihedral:005_003_024_045 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:013_003_024_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d005*_i* + @dihedral:013_003_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_003_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:013_003_024_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* + @dihedral:020_003_024_013 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* + @dihedral:020_003_024_045 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:024_003_024_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* + @dihedral:024_003_024_013 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* + @dihedral:024_003_024_045 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:046_003_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_003_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:047_003_024_045 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:048_003_024_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:048_003_024_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* + @dihedral:048_003_024_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* + @dihedral:048_003_024_087 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* + @dihedral:084_003_024_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* + @dihedral:084_003_024_084 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* + @dihedral:084_003_024_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* + @dihedral:087_003_024_045 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:087_003_024_048 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* + @dihedral:087_003_024_084 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* + @dihedral:087_003_024_087 @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* + @dihedral:X_003_047_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* + @dihedral:004_003_047_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:004_003_047_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:005_003_047_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:024_003_047_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:024_003_047_047 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:107_003_047_046 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:107_003_047_047 @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:004_003_048_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:005_003_048_048 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_003_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:020_003_048_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:024_003_048_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:046_003_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_003_050_013 @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* + @dihedral:004_003_050_047 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* + @dihedral:005_003_050_047 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* + @dihedral:013_003_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* + @dihedral:013_003_056_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:* + @dihedral:013_003_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_003_056_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:* + @dihedral:046_003_056_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d045*_i* + @dihedral:X_003_060_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:* + @dihedral:004_003_060_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d060*_i* @atom:* + @dihedral:004_003_082_X @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:* + @dihedral:004_003_082_057 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i* + @dihedral:004_003_082_061 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:082_003_082_057 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d057*_i* + @dihedral:082_003_082_061 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:004_003_084_020 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* + @dihedral:004_003_084_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* + @dihedral:084_003_084_020 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* + @dihedral:084_003_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* + @dihedral:048_003_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_003_087_X @atom:* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:004_003_087_084 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* + @dihedral:004_003_087_087 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* + @dihedral:024_003_087_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* + @dihedral:024_003_087_087 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* + @dihedral:004_003_107_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_003_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* + @dihedral:004_003_109_109 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:005_003_109_109 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:X_004_106_X @atom:* @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d106*_i* @atom:* + @dihedral:007_005_010_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d002*_i* + @dihedral:007_005_010_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d010*_i* @atom:*_b*_a*_d006*_i* + @dihedral:007_005_013_002 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d002*_i* + @dihedral:007_005_013_006 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d006*_i* + @dihedral:007_005_013_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:007_005_013_046 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:007_005_013_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* + @dihedral:007_005_013_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* + @dihedral:007_005_013_050 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* + @dihedral:007_005_044_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* + @dihedral:007_005_044_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* + @dihedral:007_005_024_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* + @dihedral:007_005_024_045 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:007_005_047_047 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:007_005_048_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:007_005_051_020 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* + @dihedral:007_005_056_003 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i* + @dihedral:007_005_064_004 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i* + @dihedral:007_005_064_005 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d005*_i* + @dihedral:007_005_079_013 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* + @dihedral:007_005_079_023 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* + @dihedral:007_005_079_048 @atom:*_b*_a*_d007*_i* @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_013_013_003 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* + @dihedral:X_013_013_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:X_013_013_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* + @dihedral:001_013_013_001 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d001*_i* + @dihedral:001_013_013_005 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* + @dihedral:001_013_013_013 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:001_013_013_046 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:003_013_013_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d003*_i* + @dihedral:003_013_013_005 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* + @dihedral:003_013_013_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:003_013_013_015 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* + @dihedral:003_013_013_016 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* + @dihedral:003_013_013_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* + @dihedral:003_013_013_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:003_013_013_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* + @dihedral:003_013_013_080 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* + @dihedral:005_013_013_005 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d005*_i* + @dihedral:005_013_013_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:005_013_013_020 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* + @dihedral:005_013_013_044 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* + @dihedral:005_013_013_024 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* + @dihedral:005_013_013_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_013_013_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_013_015 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* + @dihedral:013_013_013_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* + @dihedral:013_013_013_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* + @dihedral:013_013_013_021 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* + @dihedral:013_013_013_044 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* + @dihedral:013_013_013_024 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* + @dihedral:013_013_013_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_013_013_051 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* + @dihedral:013_013_013_053 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* + @dihedral:013_013_013_065 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i* + @dihedral:013_013_013_066 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i* + @dihedral:013_013_013_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* + @dihedral:013_013_013_107 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* + @dihedral:013_013_013_108 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* + @dihedral:015_013_013_046 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:016_013_013_046 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:019_013_013_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:020_013_013_020 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* + @dihedral:020_013_013_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:021_013_013_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d021*_i* + @dihedral:021_013_013_044 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* + @dihedral:021_013_013_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:044_013_013_044 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* + @dihedral:044_013_013_046 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:044_013_013_048 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* + @dihedral:024_013_013_046 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:024_013_013_048 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* + @dihedral:024_013_013_080 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* + @dihedral:046_013_013_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_013_013_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* + @dihedral:046_013_013_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* + @dihedral:046_013_013_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* + @dihedral:046_013_013_053 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* + @dihedral:046_013_013_055 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* + @dihedral:046_013_013_059 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* + @dihedral:046_013_013_062 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* + @dihedral:046_013_013_065 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d065*_i* + @dihedral:046_013_013_066 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d066*_i* + @dihedral:046_013_013_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* + @dihedral:046_013_013_080 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* + @dihedral:046_013_013_082 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* + @dihedral:046_013_013_083 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* + @dihedral:046_013_013_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* + @dihedral:046_013_013_087 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* + @dihedral:046_013_013_088 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* + @dihedral:046_013_013_102 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* + @dihedral:046_013_013_104 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* + @dihedral:046_013_013_107 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* + @dihedral:046_013_013_108 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* + @dihedral:046_013_013_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* + @dihedral:048_013_013_053 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* + @dihedral:108_013_013_108 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* + @dihedral:013_013_015_017 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i* + @dihedral:046_013_015_017 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d017*_i* + @dihedral:013_013_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_016_016 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* + @dihedral:046_013_016_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_016_016 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* + @dihedral:046_013_016_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_013_018_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i* + @dihedral:046_013_018_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d019*_i* + @dihedral:X_013_019_018 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* + @dihedral:X_013_019_019 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* + @dihedral:013_013_019_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* + @dihedral:046_013_019_019 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* + @dihedral:X_013_020_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* + @dihedral:056_013_020_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* + @dihedral:057_013_020_013 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_020_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* + @dihedral:013_013_020_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_020_064 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* + @dihedral:046_013_020_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:* + @dihedral:046_013_020_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d003*_i* + @dihedral:046_013_020_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* + @dihedral:046_013_020_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* + @dihedral:046_013_020_051 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* + @dihedral:046_013_020_064 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* + @dihedral:X_013_024_045 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:003_013_024_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* + @dihedral:003_013_024_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* + @dihedral:003_013_024_045 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:013_013_024_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* + @dihedral:013_013_024_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_024_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:013_013_024_059 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* + @dihedral:013_013_024_079 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* + @dihedral:013_013_024_091 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* + @dihedral:046_013_024_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* + @dihedral:046_013_024_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_024_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d045*_i* + @dihedral:046_013_024_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* + @dihedral:046_013_024_079 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* + @dihedral:048_013_024_059 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* + @dihedral:013_013_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* + @dihedral:046_013_044_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_044_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* + @dihedral:046_013_044_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_013_047_013 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* + @dihedral:X_013_047_046 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:X_013_047_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:X_013_047_050 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* + @dihedral:001_013_047_047 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:013_013_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:013_013_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* + @dihedral:046_013_047_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_013_047_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:046_013_047_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* + @dihedral:046_013_047_110 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* + @dihedral:047_013_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* + @dihedral:047_013_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:X_013_048_048 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:001_013_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_013_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_013_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* + @dihedral:021_013_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:046_013_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:064_013_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:065_013_048_048 @atom:*_b*_a*_d065*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_013_050_047 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* + @dihedral:013_013_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* + @dihedral:046_013_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* + @dihedral:046_013_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* + @dihedral:046_013_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* + @dihedral:013_013_051_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:* + @dihedral:013_013_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_013_051_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* + @dihedral:013_013_053_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_053_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i* + @dihedral:046_013_053_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_053_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d045*_i* + @dihedral:046_013_053_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d048*_i* + @dihedral:046_013_053_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* + @dihedral:013_013_055_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* + @dihedral:013_013_055_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_013_055_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* + @dihedral:046_013_055_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_055_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* + @dihedral:046_013_055_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_013_056_018 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d018*_i* + @dihedral:X_013_057_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* + @dihedral:013_013_057_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* + @dihedral:013_013_057_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* + @dihedral:013_013_057_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* + @dihedral:020_013_057_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:* + @dihedral:020_013_057_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* + @dihedral:020_013_057_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* + @dihedral:013_013_059_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:* + @dihedral:013_013_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* + @dihedral:046_013_059_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d059*_i* @atom:* + @dihedral:013_013_062_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:* + @dihedral:046_013_062_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d062*_i* @atom:* + @dihedral:046_013_064_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* + @dihedral:046_013_064_052 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* + @dihedral:048_013_064_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* + @dihedral:048_013_064_052 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* + @dihedral:X_013_079_023 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* + @dihedral:X_013_079_024 @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i* + @dihedral:013_013_079_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_079_023 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* + @dihedral:046_013_079_005 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d005*_i* + @dihedral:046_013_079_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_079_023 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* + @dihedral:046_013_079_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_013_080_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:* + @dihedral:013_013_080_060 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i* + @dihedral:013_013_080_084 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* + @dihedral:046_013_080_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:* + @dihedral:046_013_080_060 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d060*_i* + @dihedral:046_013_080_084 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* + @dihedral:013_013_082_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:* + @dihedral:046_013_082_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d082*_i* @atom:* + @dihedral:013_013_083_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:* + @dihedral:046_013_083_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* @atom:* + @dihedral:001_013_084_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:013_013_084_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:013_013_084_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i* + @dihedral:021_013_084_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:046_013_084_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:001_013_087_X @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:013_013_087_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:021_013_087_X @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:046_013_087_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:013_013_088_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:* + @dihedral:046_013_088_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d088*_i* @atom:* + @dihedral:X_013_090_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:* + @dihedral:046_013_090_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d090*_i* @atom:* + @dihedral:046_013_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* + @dihedral:013_013_095_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_095_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d095*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_013_102_103 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* + @dihedral:046_013_102_103 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* + @dihedral:013_013_104_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_104_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d104*_i* @atom:*_b*_a*_d013*_i* + @dihedral:X_013_105_X @atom:* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* + @dihedral:013_013_105_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* + @dihedral:013_013_105_062 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i* + @dihedral:013_013_105_082 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i* + @dihedral:020_013_105_X @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:* + @dihedral:020_013_105_062 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d062*_i* + @dihedral:020_013_105_082 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d105*_i* @atom:*_b*_a*_d082*_i* + @dihedral:003_013_107_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_107_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* + @dihedral:013_013_107_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_107_003 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d003*_i* + @dihedral:046_013_107_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_107_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d107*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_013_108_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_013_108_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i* + @dihedral:046_013_108_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_108_020 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* + @dihedral:046_013_108_045 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d045*_i* + @dihedral:013_013_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:046_013_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_013_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_013_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:017_015_048_X @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:* + @dihedral:017_015_048_048 @atom:*_b*_a*_d017*_i* @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_016_016_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_016_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_016_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* + @dihedral:013_016_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* + @dihedral:084_016_082_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:* + @dihedral:084_016_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:082_016_084_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* + @dihedral:082_016_084_083 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i* + @dihedral:082_016_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* + @dihedral:X_016_091_X @atom:* @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d091*_i* @atom:* + @dihedral:019_018_048_X @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:* + @dihedral:019_018_048_048 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:018_018_056_013 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* + @dihedral:018_018_056_046 @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d018*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d046*_i* + @dihedral:X_019_019_X @atom:* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:* + @dihedral:013_019_019_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_019_019_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_019_019_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* + @dihedral:013_019_019_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i* + @dihedral:046_019_019_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* + @dihedral:046_019_019_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d109*_i* + @dihedral:019_019_047_013 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* + @dihedral:019_019_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:019_019_047_047 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:013_020_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_020_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* + @dihedral:013_020_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_020_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_020_047_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* + @dihedral:013_020_047_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* + @dihedral:003_020_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_020_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_020_048_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* + @dihedral:064_020_048_048 @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_020_051_005 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d005*_i* + @dihedral:013_020_051_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_020_051_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d020*_i* + @dihedral:013_020_051_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d051*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_020_056_003 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d003*_i* + @dihedral:013_020_059_056 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d056*_i* + @dihedral:X_020_064_052 @atom:* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* + @dihedral:013_020_064_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_020_064_052 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d052*_i* + @dihedral:048_020_064_004 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d064*_i* @atom:*_b*_a*_d004*_i* + @dihedral:084_020_082_061 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:082_020_084_088 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* + @dihedral:084_020_084_049 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* + @dihedral:084_020_084_087 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* + @dihedral:108_020_108_013 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d013*_i* + @dihedral:108_020_108_020 @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d108*_i* @atom:*_b*_a*_d020*_i* + @dihedral:X_024_048_048 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:003_024_048_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_024_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:045_024_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:059_024_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:082_024_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:084_024_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_024_059_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:* + @dihedral:X_024_059_049 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i* + @dihedral:045_024_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d059*_i* @atom:* + @dihedral:X_024_060_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d060*_i* @atom:* + @dihedral:X_024_079_023 @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* + @dihedral:013_024_079_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* + @dihedral:045_024_079_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_024_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:045_024_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* + @dihedral:045_024_082_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* + @dihedral:045_024_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:048_024_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* + @dihedral:048_024_082_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* + @dihedral:048_024_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:X_024_084_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:003_024_084_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* + @dihedral:045_024_084_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* + @dihedral:045_024_084_020 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* + @dihedral:048_024_084_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* + @dihedral:048_024_084_020 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* + @dihedral:003_024_086_048 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:003_024_086_056 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* + @dihedral:003_024_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* + @dihedral:047_024_086_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:047_024_086_056 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* + @dihedral:X_024_087_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:X_024_088_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d088*_i* @atom:* + @dihedral:003_024_091_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* + @dihedral:003_024_091_089 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* + @dihedral:003_024_091_091 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* + @dihedral:045_024_091_046 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* + @dihedral:045_024_091_089 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* + @dihedral:045_024_091_091 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* + @dihedral:X_024_106_X @atom:* @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d106*_i* @atom:* + @dihedral:013_044_044_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_044_044_045 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* + @dihedral:045_044_044_045 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d045*_i* + @dihedral:013_044_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:045_044_048_048 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:059_044_048_048 @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:082_044_048_048 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:084_044_048_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:045_044_082_016 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* + @dihedral:045_044_082_061 @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:048_044_082_016 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* + @dihedral:048_044_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:047_046_047_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* + @dihedral:047_046_047_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:X_047_047_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:* + @dihedral:X_047_047_019 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i* + @dihedral:003_047_047_024 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d024*_i* + @dihedral:003_047_047_046 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:005_047_047_013 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* + @dihedral:005_047_047_046 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_047_047_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_047_047_019 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d019*_i* + @dihedral:013_047_047_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d020*_i* + @dihedral:013_047_047_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:019_047_047_046 @atom:*_b*_a*_d019*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:020_047_047_046 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:021_047_047_021 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d021*_i* + @dihedral:021_047_047_046 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_047_047_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_047_047_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_047_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:046_047_048_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:046_047_048_056 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* + @dihedral:047_047_048_048 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_047_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_047_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_047_050_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_047_050_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* + @dihedral:013_047_050_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* + @dihedral:024_047_050_003 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i* + @dihedral:046_047_050_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_047_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_047_050_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d048*_i* + @dihedral:046_047_050_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* + @dihedral:046_047_050_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* + @dihedral:X_047_084_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:X_047_086_048 @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:003_047_086_086 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* + @dihedral:049_047_086_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:* + @dihedral:049_047_086_024 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d024*_i* + @dihedral:X_047_087_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:X_047_088_X @atom:* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d088*_i* @atom:* + @dihedral:013_047_110_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i* + @dihedral:046_047_110_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d110*_i* @atom:*_b*_a*_d047*_i* + @dihedral:X_048_048_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:* + @dihedral:X_048_048_013 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* + @dihedral:X_048_048_048 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_048_048_049 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* + @dihedral:001_048_048_048 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:001_048_048_049 @atom:*_b*_a*_d001*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* + @dihedral:013_048_048_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_048_048_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_048_048_049 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* + @dihedral:013_048_048_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* + @dihedral:021_048_048_048 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:021_048_048_049 @atom:*_b*_a*_d021*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* + @dihedral:044_048_048_049 @atom:*_b*_a*_d044*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* + @dihedral:047_048_048_049 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* + @dihedral:048_048_048_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* + @dihedral:048_048_048_049 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* + @dihedral:048_048_048_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* + @dihedral:048_048_048_055 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* + @dihedral:048_048_048_060 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* + @dihedral:048_048_048_065 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i* + @dihedral:048_048_048_066 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i* + @dihedral:048_048_048_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* + @dihedral:048_048_048_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* + @dihedral:049_048_048_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d049*_i* + @dihedral:049_048_048_050 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* + @dihedral:049_048_048_060 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* + @dihedral:049_048_048_065 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d065*_i* + @dihedral:049_048_048_066 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d066*_i* + @dihedral:049_048_048_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* + @dihedral:049_048_048_109 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* + @dihedral:056_048_048_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* + @dihedral:048_048_050_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* + @dihedral:048_048_050_047 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* + @dihedral:056_048_050_046 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* + @dihedral:056_048_050_047 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* + @dihedral:048_048_053_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* + @dihedral:048_048_053_054 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* + @dihedral:X_048_055_045 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* + @dihedral:048_048_055_045 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* + @dihedral:055_048_055_013 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d013*_i* + @dihedral:055_048_055_045 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* + @dihedral:060_048_055_045 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d045*_i* + @dihedral:X_048_056_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:* + @dihedral:048_048_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* + @dihedral:049_048_056_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_048_060_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:* + @dihedral:X_048_079_023 @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d023*_i* + @dihedral:048_048_079_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d013*_i* + @dihedral:048_048_079_024 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d079*_i* @atom:*_b*_a*_d024*_i* + @dihedral:048_048_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:048_048_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* + @dihedral:048_048_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* + @dihedral:049_048_086_048 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:049_048_086_056 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* + @dihedral:049_048_086_086 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* + @dihedral:056_048_086_048 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:056_048_086_086 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* + @dihedral:049_048_088_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* + @dihedral:056_048_101_013 @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d101*_i* @atom:*_b*_a*_d013*_i* + @dihedral:048_048_102_103 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d102*_i* @atom:*_b*_a*_d103*_i* + @dihedral:048_048_109_013 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* + @dihedral:048_048_109_046 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* + @dihedral:048_048_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:X_050_050_049 @atom:* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d049*_i* + @dihedral:003_050_050_003 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d003*_i* + @dihedral:013_050_050_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_050_050_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_050_050_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* + @dihedral:046_050_050_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_050_050_047 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* + @dihedral:047_050_050_047 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d047*_i* + @dihedral:013_050_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_050_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:046_050_109_013 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* + @dihedral:046_050_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_050_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:047_050_109_013 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* + @dihedral:047_050_109_046 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* + @dihedral:047_050_109_109 @atom:*_b*_a*_d047*_i* @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:013_053_082_061 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:048_053_082_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* + @dihedral:045_055_059_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d059*_i* @atom:* + @dihedral:013_056_056_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_056_056_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* + @dihedral:048_056_056_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_056_059_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:* + @dihedral:X_056_059_049 @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d059*_i* @atom:*_b*_a*_d049*_i* + @dihedral:X_056_060_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d060*_i* @atom:* + @dihedral:X_056_062_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d062*_i* @atom:* + @dihedral:X_056_082_X @atom:* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d082*_i* @atom:* + @dihedral:048_056_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:048_056_086_086 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* + @dihedral:X_057_060_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:* + @dihedral:045_057_060_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d060*_i* @atom:* + @dihedral:X_057_061_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d061*_i* @atom:* + @dihedral:X_057_062_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d062*_i* @atom:* + @dihedral:X_057_081_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d081*_i* @atom:* + @dihedral:X_057_082_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:* + @dihedral:X_057_082_049 @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i* + @dihedral:045_057_082_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:* + @dihedral:X_057_084_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:045_057_084_X @atom:*_b*_a*_d045*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:061_057_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:084_057_086_048 @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_060_060_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:* + @dihedral:X_060_061_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d061*_i* @atom:* + @dihedral:X_060_080_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d080*_i* @atom:* + @dihedral:X_060_081_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d081*_i* @atom:* + @dihedral:X_060_087_X @atom:* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:048_060_087_084 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* + @dihedral:060_060_087_084 @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d060*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d084*_i* + @dihedral:X_061_061_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d061*_i* @atom:* + @dihedral:X_061_062_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d062*_i* @atom:* + @dihedral:X_061_082_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:* + @dihedral:X_061_082_049 @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d049*_i* + @dihedral:083_061_082_016 @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* + @dihedral:088_061_082_016 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d016*_i* + @dihedral:088_061_082_020 @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d020*_i* + @dihedral:X_061_083_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:* + @dihedral:082_061_083_049 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d049*_i* + @dihedral:082_061_083_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* + @dihedral:X_061_084_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:X_061_088_X @atom:* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:* + @dihedral:082_061_088_084 @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d084*_i* + @dihedral:X_080_084_X @atom:* @atom:*_b*_a*_d080*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:X_082_084_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:016_082_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:020_082_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:057_082_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:061_082_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_082_087_X @atom:* @atom:*_b*_a*_d082*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:X_083_084_X @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:X_083_084_049 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* + @dihedral:049_083_084_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:049_083_084_016 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* + @dihedral:049_083_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* + @dihedral:061_083_084_016 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d016*_i* + @dihedral:061_083_084_020 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d020*_i* + @dihedral:061_083_084_049 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* + @dihedral:X_083_086_048 @atom:* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:061_083_086_048 @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:061_083_087_X @atom:*_b*_a*_d061*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:084_083_087_X @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d083*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:X_084_084_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:* + @dihedral:X_084_084_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* + @dihedral:016_084_084_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* + @dihedral:049_084_084_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d049*_i* + @dihedral:X_084_086_048 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:016_084_086_048 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:020_084_086_048 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:057_084_086_048 @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:X_084_087_X @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:X_084_087_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* + @dihedral:049_084_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* + @dihedral:X_084_088_049 @atom:* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* + @dihedral:016_084_088_049 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d049*_i* + @dihedral:016_084_088_061 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* + @dihedral:020_084_088_061 @atom:*_b*_a*_d020*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* + @dihedral:049_084_088_X @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:* + @dihedral:049_084_088_061 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d084*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* + @dihedral:048_086_086_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d048*_i* + @dihedral:048_086_086_056 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d056*_i* + @dihedral:048_086_087_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d087*_i* @atom:* + @dihedral:048_086_088_X @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:* + @dihedral:048_086_088_061 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:*_b*_a*_d061*_i* + @dihedral:056_086_088_X @atom:*_b*_a*_d056*_i* @atom:*_b*_a*_d086*_i* @atom:*_b*_a*_d088*_i* @atom:* + @dihedral:X_087_087_020 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d020*_i* + @dihedral:X_087_087_057 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d057*_i* + @dihedral:X_087_087_087 @atom:* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* + @dihedral:049_087_087_049 @atom:*_b*_a*_d049*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d087*_i* @atom:*_b*_a*_d049*_i* + @dihedral:004_089_090_013 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i* + @dihedral:004_089_090_045 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i* + @dihedral:004_089_090_048 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i* + @dihedral:004_089_090_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* + @dihedral:091_089_090_013 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d013*_i* + @dihedral:091_089_090_045 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d045*_i* + @dihedral:091_089_090_048 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d048*_i* + @dihedral:091_089_090_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* + @dihedral:X_089_091_X @atom:* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:* + @dihedral:004_089_091_046 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* + @dihedral:004_089_091_091 @atom:*_b*_a*_d004*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* + @dihedral:090_089_091_046 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* + @dihedral:090_089_091_091 @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d089*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* + @dihedral:X_090_091_X @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:* + @dihedral:X_090_091_046 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* + @dihedral:X_090_091_091 @atom:* @atom:*_b*_a*_d090*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* + @dihedral:X_091_091_X @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:* + @dihedral:X_091_091_024 @atom:* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d024*_i* + @dihedral:013_091_091_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_091_091_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_091_091_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_091_091_091 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* + @dihedral:091_091_091_091 @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* @atom:*_b*_a*_d091*_i* + @dihedral:X_109_109_X @atom:* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:* + @dihedral:013_109_109_013 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d013*_i* + @dihedral:013_109_109_046 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* + @dihedral:013_109_109_048 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* + @dihedral:013_109_109_050 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* + @dihedral:013_109_109_109 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:046_109_109_046 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d046*_i* + @dihedral:046_109_109_048 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* + @dihedral:046_109_109_050 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* + @dihedral:046_109_109_109 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:048_109_109_048 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d048*_i* + @dihedral:048_109_109_050 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* + @dihedral:048_109_109_109 @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:050_109_109_050 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d050*_i* + @dihedral:050_109_109_109 @atom:*_b*_a*_d050*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:109_109_109_109 @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* @atom:*_b*_a*_d109*_i* + @dihedral:024_003_013_053 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* + @dihedral:052_003_013_024 @atom:*_b*_a*_d052*_i* @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d024*_i* + @dihedral:003_013_013_053 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* + @dihedral:003_013_013_083 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* + @dihedral:003_013_013_084 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* + @dihedral:003_013_013_085 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* + @dihedral:005_013_013_053 @atom:*_b*_a*_d005*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* + @dihedral:015_013_013_053 @atom:*_b*_a*_d015*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* + @dihedral:016_013_013_053 @atom:*_b*_a*_d016*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* + @dihedral:013_013_013_055 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* + @dihedral:024_013_013_083 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* + @dihedral:053_013_013_083 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d083*_i* + @dihedral:024_013_013_084 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* + @dihedral:053_013_013_084 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d084*_i* + @dihedral:024_013_013_085 @atom:*_b*_a*_d024*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* + @dihedral:046_013_013_085 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* + @dihedral:053_013_013_085 @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* + @dihedral:003_013_053_013 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d013*_i* + @dihedral:003_013_053_054 @atom:*_b*_a*_d003*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* + @dihedral:013_013_053_054 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d053*_i* @atom:*_b*_a*_d054*_i* + @dihedral:046_013_055_054 @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* + @dihedral:013_013_085_X @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:* + @dihedral:013_013_085_057 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d057*_i* + @dihedral:046_013_085_X @atom:*_b*_a*_d046*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d085*_i* @atom:* + @dihedral:055_048_055_054 @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d055*_i* @atom:*_b*_a*_d054*_i* + @dihedral:X_048_081_X @atom:* @atom:*_b*_a*_d048*_i* @atom:*_b*_a*_d081*_i* @atom:* + @dihedral:X_057_085_X @atom:* @atom:*_b*_a*_d057*_i* @atom:*_b*_a*_d085*_i* @atom:* + @dihedral:X_085_085_X @atom:* @atom:*_b*_a*_d085*_i* @atom:*_b*_a*_d085*_i* @atom:* + @dihedral:013_013_013_020 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d020*_i* + @dihedral:013_013_013_047 @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d013*_i* @atom:*_b*_a*_d047*_i* } #(end of dihedrals by type) @@ -8135,25 +8148,61 @@ OPLSAA { # ---------- Improper Interactions: ---------- # http://lammps.sandia.gov/doc/improper_harmonic.html # Syntax: - # improper_coeff ImproperTypeName ImproperStyle parameters + # improper_coeff ImproperTypeName parameters write_once("In Settings") { - improper_coeff @improper:X-X-3-4 harmonic 10.5 180.0 - improper_coeff @improper:X-X-3-52 harmonic 10.5 180.0 - improper_coeff @improper:X-X-24-X harmonic 2.5 180.0 - improper_coeff @improper:X-X-47-X harmonic 15.0 180.0 - improper_coeff @improper:X-X-48-X harmonic 2.5 180.0 + # The following force field parameters were converted from + # the tinker parameter file (oplsaa.prm) and then edited by hand: + # Thanks to David Huang (adelaide.edu.au) for the corrections: + + improper_coeff @improper:X_X_003_004 10.5 180.0 # (moltemplate) + # <==> "imptors 0 0 3 4 21.000 180.0 2" in oplsaa.prm (tinker) + # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs) + + improper_coeff @improper:X_X_003_052 10.5 180.0 # (moltemplate) + # <==> "imptors 0 0 3 52 21.000 180.0 2" in oplsaa.prm (tinker) + # <==> "define improper_O_C_X_Y 180.0 43.93200 2" in oplsaa.ff (gromacs) + + improper_coeff @improper:X_X_024_X 1.0 180.0 # (moltemplate) + # <==> "imptors 0 0 24 0 5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT? + # <==> "define improper_Z_N_X_Y 180.0 4.18400 2" in oplsaa.ff (gromacs) + + improper_coeff @improper:X_X_047_X 15.0 180.0 # (moltemplate) + # <==> "imptors 0 0 47 0 30.000 180.0 2" in oplsaa.prm (tinker) + # <==> "define improper_Z_CM_X_Y 180.0 62.76000 2" in oplsaa.ff (gromacs) + + improper_coeff @improper:X_X_048_X 1.1 180.0 # (moltemplate) + # <==> "imptors 0 0 48 0 5.000 180.0 2" in oplsaa.prm (tinker) - INCORRECT? + # <==> "define improper_Z_CA_X_Y 180.0 4.60240 2" in oplsaa.ff (gromacs) + + improper_coeff @improper:055_055_X_055 10.5 180.0 + # <==> "define improper_N2_X_N2_N2 180.0 43.93200" in oplsaa.ff (gromacs) + # <==> no corresponding line found in oplsaa.prm (tinker) + + # --- As of 2017-9-13, I am unsure if I should add this rule: ---- + # The gromacs file for oplsaa include the following line: + # "define improper_X_NO_ON_NO 180.0 43.93200" in oplsaa.ff (gromacs) + # but there is no corresponding line found in oplsaa.prm (tinker) + # and there is no corresponding line from opls-a.prm (emc (BASF)) + # I'm not sure what the "NO" and "ON" correspond to. If I had to guess, + # the corresponding moltemplate line might be one of these two choices: + # improper_coeff @improper:X_103_102_102 10.5 180.0 ? + # improper_coeff @improper:X_102_103_103 10.5 180.0 ? + # but I'd prefer to leave this out. + } #(end of improper_coeffs) - # Rules for creating dihedral interactions according to atom type: + + # Rules for creating improper interactions according to atom type: # ImproperTypeName AtomType1 AtomType2 AtomType3 AtomType4 # (* = wildcard) write_once("Data Impropers By Type (opls_imp.py)") { - @improper:X-X-3-4 @atom:* @atom:* @atom:*_b*_a*_d*_i3 @atom:*_b*_a*_d*_i4 - @improper:X-X-3-52 @atom:* @atom:* @atom:*_b*_a*_d*_i3 @atom:*_b*_a*_d*_i52 - @improper:X-X-24-X @atom:* @atom:* @atom:*_b*_a*_d*_i24 @atom:* - @improper:X-X-47-X @atom:* @atom:* @atom:*_b*_a*_d*_i47 @atom:* - @improper:X-X-48-X @atom:* @atom:* @atom:*_b*_a*_d*_i48 @atom:* + @improper:X_X_003_004 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i004* + @improper:X_X_003_052 @atom:* @atom:* @atom:*_b*_a*_d*_i003* @atom:*_b*_a*_d*_i052* + @improper:X_X_024_X @atom:* @atom:* @atom:*_b*_a*_d*_i024* @atom:* + @improper:X_X_047_X @atom:* @atom:* @atom:*_b*_a*_d*_i047* @atom:* + @improper:X_X_048_X @atom:* @atom:* @atom:*_b*_a*_d*_i048* @atom:* + @improper:055_055_X_055 @atom:*_b*_a*_d*_i55 @atom:*_b*_a*_d*_i55 @atom:* @atom:*_b*_a*_d*_i55 } #(end of impropers by type) @@ -8961,11 +9010,11 @@ OPLSAA { write_once("In Init") { units real atom_style full - bond_style hybrid harmonic - angle_style hybrid harmonic - dihedral_style hybrid opls - improper_style hybrid harmonic - pair_style hybrid lj/cut/coul/long 10.0 10.0 + bond_style harmonic + angle_style harmonic + dihedral_style opls + improper_style harmonic + pair_style lj/cut/coul/long 10.0 10.0 pair_modify mix geometric special_bonds lj/coul 0.0 0.0 0.5 kspace_style pppm 0.0001 @@ -8985,34 +9034,3 @@ OPLSAA { } # OPLSAA - - - - -############################### NOTES #################################### -# -# This file was generated (on 2017-7-18) using this script: -# -# tinkerparm2lt.py -name OPLSAA -file oplsaa.prm -dihedral-style opls -# -# The oplsaa.prm file was downloaded from the TINKER website -# https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm -# (You can build a smaller version of this file by editing the oplsaa.prm -# file and deleting the lines beginning with "atom" that you don't need, -# and subsequently running tinkerparm2lt.py on the new file. This can -# help reduce the number of atom types, which can help with visualization, -# and in some cases may also improve performance.) -# -# The following 1-2, 1-3, and 1-4 weighting parameters were ASSUMED: -# special_bonds lj/coul 0.0 0.0 0.5 -# (See http://lammps.sandia.gov/doc/special_bonds.html for details) -# -# WARNING: All Urey-Bradley interactions have been IGNORED including: -# ffid1 ffid2 ffid3 K r0 -# ureybrad 35 34 35 38.25 1.5537 -# -# WARNING: Many of these atoms are UNITED-ATOM (UA) atoms (#1-56). This means -# the hydrogen atoms have been absorbed into the heavy atoms, and the -# force-field modified accordingly. (Hopefully, moltemplate will -# complain if you attempt to bond these atoms to hydrogen atoms.) -########################################################################## diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa/AUTHOR.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa/AUTHOR.txt deleted file mode 100644 index a3e9f3ee78..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa/AUTHOR.txt +++ /dev/null @@ -1,2 +0,0 @@ -OPLSAA force-field conversion tools provided by -Jason Lambert, Sebastian Echeverri, and Andrew Jewett diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt new file mode 100644 index 0000000000..5874b5926b --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/AUTHOR.txt @@ -0,0 +1,7 @@ + +OPLSAA force-field conversion tools provided by +Jason Lambert and Andrew Jewett. + +LOPLSAA force-field conversion provided by Sebastian Echeverri. + + diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt new file mode 100644 index 0000000000..2412c4aa7d --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/README.txt @@ -0,0 +1,10 @@ +The "oplsaa.lt" file contains force field parameters which we found in the +"oplsaa.prm" file which is distributed with TINKER. +Jay Ponder, (the author of TINKER) preferred that we do not distribute +that file with moltemplate. However you can download that file here: + +https://dasher.wustl.edu/tinker/distribution/params/oplsaa.prm + +This directory does contain other files ("loplsaa.prm") containing additional +force field parameters that modify the original OPLSAA force field. + diff --git a/tools/moltemplate/moltemplate/force_fields/oplsaa/loplsaa_ext.prm b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm similarity index 52% rename from tools/moltemplate/moltemplate/force_fields/oplsaa/loplsaa_ext.prm rename to tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm index ff0e3e445c..bf89d9a341 100644 --- a/tools/moltemplate/moltemplate/force_fields/oplsaa/loplsaa_ext.prm +++ b/tools/moltemplate/moltemplate/force_fields/oplsaa_original_format/loplsaa_ext.prm @@ -1,19 +1,28 @@ - ########################################################################### - ## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## - ## SOURCE: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 ## - ## CREDIT: Sebastian Echeverri (file format conversion) ## - ########################################################################### - ## This file was used with "tinkerparm2lt.py" to create "loplsaa.lt" ## - ########################################################################### + ############################################################################ + ## Extra OPLSAA parameters and atom types for long hydrocarbon chains ## + ## SOURCES: Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8(4), 1459 + ## Pluhackova,...,Böckmann, J.Phys.Chem.B (2015), 119(49), 15287 ## + ## CREDIT: Sebastian Echeverri (file format conversion) ## + ############################################################################ + ## This file was used with "tinkerparm2lt.py" to create "loplsaa.lt" ## + ############################################################################ atom 80L 13L CT "Alkane CH3- (LOPLS CT_CH3)" 6 12.011 4 atom 81L 13L CT "Alkane -CH2- (LOPLS CT_CH2)" 6 12.011 4 +atom 81LL 13LL CT "Alkane -CH2- (LOPLS ALT)" 6 12.011 4 atom 85LCH3 46 HC "Alkane H-C CH3 (LOPLS HC_CH3)" 1 1.008 1 atom 85LCH2 46 HC "Alkane H-C CH2 (LOPLS HC_CH2)" 1 1.008 1 atom 87L 47L CM "Alkene RH-C= (LOPLS CM_CH)" 6 12.011 3 atom 89L 46 HC "Alkene H-C= (LOPLS HC_CH)" 1 1.008 1 atom 86L 47L CM "Alkene R2-C= (LOPLS)" 6 12.011 3 atom 88L 47L CM "Alkene H2-C= (LOPLS)" 6 12.011 3 +atom 96L 5L OH "Alcohol -OH (LOPLS)" 8 15.999 2 +atom 97L 7L HO "Alcohol -OH (LOPLS)" 1 1.008 1 +atom 111L 5L OH "Diol -OH (LOPLS)" 8 15.999 2 +atom 112L 7L HO "Diol -OH (LOPLS)" 1 1.008 1 +atom 113L 5L OH "Triol -OH (LOPLS)" 8 15.999 2 +atom 114L 7L HO "Triol -OH (LOPLS)" 1 1.008 1 +atom 118L 46L HC "Diol & Triol H-COH (LOPLS)" 1 1.008 1 atom 169L 47L CM "Chloroalkene Cl-CH= (LOPLS)" 6 12.011 3 atom 266L 47L CM "Uracil & Thymine C5 (LOPLS)" 6 12.011 3 atom 267L 47L CM "Uracil & Thymine C6 (LOPLS)" 6 12.011 3 @@ -23,21 +32,36 @@ atom 324L 47L CM "CytosineH+ C5 (LOPLS)" 6 12.011 3 atom 325L 47L CM "CytosineH+ C6 (LOPLS)" 6 12.011 3 atom 340L 47L CM "Trifluorothymine CF3- (LOPLS)" 6 12.011 4 atom 342L 47L CM "Chloroalkene Cl2-C= (LOPLS)" 6 12.011 3 +atom 406L 3L C_2 "Ester -COOR (LOPLS)" 6 12.011 3 +atom 407L 4L O_2 "Ester C=O (LOPLS)" 8 15.999 1 +atom 408L 20L OS "Ester CO-O-R (LOPLS)" 8 15.999 2 atom 458L 47L CM "Vinyl Ether =CH-OR (LOPLS)" 6 12.011 3 atom 459L 47L CM "Vinyl Ether =CR-OR (LOPLS)" 6 12.011 3 atom 649L 47L CM "Cl..CH3..Cl- Sn2 TS (LOPLS)" 6 12.011 5 +atom 718L 46L HC "Propylene Carbonate CH2 (LOPLS)" 1 1.008 1 +atom 718LL 46L HC "Propylene Carbonate CH2 (LOPLS ALT)" 1 1.008 1 atom 900L 47L CM "Allene/Ketene H2C=C=X (LOPLS)" 6 12.011 3 atom 901L 47L CM "Allene/Ketene HRC=C=X (LOPLS)" 6 12.011 3 atom 902L 47L CM "Allene/Ketene R2C=C=X (LOPLS)" 6 12.011 3 +###################### + vdw 80L 3.5000 0.0660 vdw 81L 3.5000 0.0660 +vdw 81LL 0.3500 0.0660 vdw 85LCH3 2.5000 0.0300 vdw 85LCH2 2.5000 0.026290630975 vdw 87L 3.5500 0.0760 vdw 89L 2.4200 0.0300 vdw 86L 3.5500 0.0760 vdw 88L 3.5500 0.0760 +vdw 96L 0.3120 0.1700 +vdw 97L 0.0000 0.0000 +vdw 111L 0.3070 0.1700 +vdw 112L 0.0000 0.0000 +vdw 113L 0.3070 0.1700 +vdw 114L 0.0000 0.0000 +vdw 118L 0.2500 0.0300 vdw 169L 3.5500 0.0760 vdw 266L 3.5000 0.0800 vdw 267L 3.5000 0.0800 @@ -47,13 +71,21 @@ vdw 324L 3.5000 0.0800 vdw 325L 3.5000 0.0800 vdw 340L 3.5000 0.0800 vdw 342L 3.5500 0.0760 +vdw 406L 0.31875 0.1050 +vdw 407L 0.3108 0.1680 +vdw 408L 0.2550 0.1700 vdw 458L 3.5500 0.0760 vdw 459L 3.5500 0.0760 vdw 649L 3.5500 0.0760 +vdw 718L 0.2420 0.1500 +vdw 718LL 0.2420 0.1500 vdw 900L 3.3000 0.0860 vdw 901L 3.3000 0.0860 vdw 902L 3.3000 0.0860 +###################### + + # New torsion angle parameters # Taken from table 2 of # Sui, Pluhackova, Böckmann, J.Chem.Theory.Comp (2012), 8, 1459 @@ -62,14 +94,42 @@ torsion 0 47L 47L 0 0.0 0 1 12.2502629063 180 2 0.0 torsion 47L 47L 13L 13L -0.8050121893 0 1 0.3218905354 180 2 -0.1032768881 0 3 0 180 4 # offset V0=-0.3574832696 torsion 13L 13L 13L 47L 0.4821902486 0 1 0.1343683078 180 2 0.1777461759 0 3 0 180 4 # offset V0=0.4405726577 +###################### +torsion 46L 13LL 5L 7L 0.00962596 0 1 -0.0145554 180 2 0.381091 0 3 0 180 4 # offset V0=0.00133126 +torsion 46L 13LL 13LL 5L 0.0143774 0 1 0.033021 180 2 0.26687 0 3 0 180 4 # offset V0=-0.0291993 +torsion 13LL 13LL 5L 7L -0.675785 0 1 -0.0160421 180 2 0.373199 0 3 0 180 4 # offset V0=-0.0225884 +torsion 13LL 13LL 13LL 5L 1.31261 0 1 -0.266307 180 2 0.637867 0 3 0 180 4 # offset V0=0.00224187 +torsion 5L 13LL 13LL 5L 2.69106 0 1 -0.849706 180 2 0.725731 0 3 0 180 4 # offset V0=-0.3326 +torsion 13LL 3L 20L 13LL 3.11923 0 1 5.73771 180 2 0.0 0 3 0 180 4 # offset V0=0.493475 +torsion 13LL 20L 3L 4L 0.0 0 1 5.73772 180 2 0.0 0 3 0 180 4 # offset V0=-0.28142 +torsion 46L 13LL 3L 20L -0.00742471 0 1 0.00217734 180 2 0.111803 0 3 0 180 4 # offset V0=-0.012512 +torsion 3L 20L 13LL 13LL -1.7354 0 1 -1.24844 180 2 0.623897 0 3 0 180 4 # offset V0=0.11706 +torsion 46L 13LL 13LL 20L 0.0113337 0 1 0.0236209 180 2 0.429747 0 3 0 180 4 # offset V0=-0.0255306 +torsion 13LL 13LL 3L 20L 0.884988 0 1 -0.626905 180 2 -0.493344 0 3 0 180 4 # offset V0=-0.0195172 +torsion 13LL 13LL 3L 4L -0.276019 0 1 1.23685 180 2 -0.670745 0 3 0 180 4 # offset V0=-0.0322467 +torsion 3L 13LL 13LL 46L -0.0021152 0 1 0.0173542 180 2 -0.295208 0 3 0 180 4 # offset V0=-0.0433963 +torsion 3L 13LL 13LL 13LL -2.30738 0 1 -0.627326 180 2 0.621951 0 3 0 180 4 # offset V0=0.0323566 +torsion 13LL 13LL 13LL 20L 2.25871 0 1 -1.02408 180 2 1.0071 0 3 0 180 4 # offset V0=0.0297084 +torsion 20L 13LL 13LL 20L 4.66787 0 1 -2.62698 180 2 1.3248 0 3 0 180 4 # offset V0=-1.48385 +torsion 5L 13LL 13LL 20L 5.03208 0 1 -2.37742 180 2 1.23809 0 3 0 180 4 # offset V0=0.223141 +###################### + charge 80L -0.222 #"Alkane CH3- (LOPLS)" "CT_CH3" 3.50 0.0660 charge 81L -0.148 #"Alkane -CH2- (LOPLS)" "CT_CH2" 3.50 0.0660 +charge 81LL 0.19 charge 85LCH3 0.074 #"Alkane H-C CH3 (LOPLS)" "HC_CH3" 2.50 0.0300 charge 85LCH2 0.074 #"Alkane H-C CH2 (LOPLS)" "HC_CH2" 2.50 0.0263 charge 87L -0.160 #"Alkene RH-C= (LOPLS)" "CM_CH" 3.55 0.0760 charge 89L 0.160 #"Alkene H-C= (LOPLS)" "HC_CH" 2.42 0.0300 charge 86L 0.0000 charge 88L -0.2300 +charge 96L -0.683 +charge 97L 0.418 +charge 111L -0.7 +charge 112L 0.435 +charge 113L -0.73 +charge 114L 0.465 +charge 118L 0.06 charge 169L 0.0050 charge 266L -0.0700 charge 267L 0.0800 @@ -79,9 +139,15 @@ charge 324L -0.0600 charge 325L 0.1000 charge 340L 0.1800 charge 342L 0.1200 +charge 406L 0.75 +charge 407L -0.55 +charge 408L -0.45 charge 458L -0.0300 charge 459L 0.0850 charge 649L -0.3440 +charge 718L 0.06 +charge 718LL 0.03 charge 900L -0.2500 charge 901L -0.1000 charge 902L 0.0500 + diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipid+chol.lt b/tools/moltemplate/moltemplate/force_fields/sdk.lt similarity index 98% rename from tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipid+chol.lt rename to tools/moltemplate/moltemplate/force_fields/sdk.lt index f610085113..8207614282 100644 --- a/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipid+chol.lt +++ b/tools/moltemplate/moltemplate/force_fields/sdk.lt @@ -1,11 +1,21 @@ # Autogenerated by EMC 2 LT tool v0.2 on 2017-06-29 # -# ./emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units +# cd sdk/ +# emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=sdk --units +# mv -f sdk.lt ../ +# +# This file contains force field parameters for lipids and cholesterol from: +# Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 +# MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 +# For details see the "README.txt" file (located in "force_fields/sdk/") # # Adapted from EMC by Pieter J. in 't Veld # Originally written as, FFNAME:SDK STYLE:COARSE VERSION:1.0 on Oct 2014 +# "emcprm2lt.py" was written by David Stelter. + SDK { + write_once("Data Masses") { @atom:CM 42.080400 # CM @atom:CMD2 26.037800 # CMD2 @@ -420,4 +430,6 @@ SDK { pair_style hybrid lj/sdk/coul/long 9.000000 12.000000 special_bonds lj/coul 0.0 0.0 0.0 } # end init + } # SDK + diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/README.txt b/tools/moltemplate/moltemplate/force_fields/sdk/README.txt deleted file mode 100644 index 6ca9e8f98f..0000000000 --- a/tools/moltemplate/moltemplate/force_fields/sdk/README.txt +++ /dev/null @@ -1,63 +0,0 @@ -README! - -v0.2 - -This is only part of the SDK force field and is to be used for lipids only. Only parameters from: - -Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 -http://dx.doi.org/10.1021/jp9107206 - -are used. - -NOTE: We extracted the parameters from that publication from the files -distributed with the "EMC" tool. If you use these files, please also cite: -P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358. - - -This works for any topology built using the following types: - -Name Structure Charge -NC -CH2CH2-N-(CH3)3 +1 -NH -CH2CH2-NH3 +1 -PH -PO4- -1 -PHE -PO4- (PE lipid) -1 -GL -CH2CH-CH2- -EST1 -CH2CO2- -EST2 -H2CO2- -CMD2 -HC=CH- (cis) -CM -CH2CH2CH2- -CT CH3CH2CH2- -CT2 CH3CH2- -W (H2O)3 - -This coarse-grainng allows for design of a wide variety of lipids. - -NEW! in v0.2: - SDK Cholesterol model has been added! Using parameters from: - -MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 -http://dx.doi.org/10.1063/1.4937153 - -are used. The following types are defined specifically for cholesterol: - -Name Structure Location -C2T -CH-(CH3)2 Tail -CM2 -CH2-CH2- Tail -CM2R -CH2-CH2- Ring A -CMDB -CH2-C=CH- Ring A/B -CMB -CH2-CH-CH- Ring B/C -CMR -CH-CH2-CH2- Ring B/C -CMR5 -CH2-CH2-CH- Ring D -CTB -CH2-CH-CH3- Tail -CTBA -C-CH3 Ring A/B -CTBB -C-CH3 Ring C/D -OAB -CH-OH Ring A - -See the provided reference for details on the CG cholesterol topology. -A 5-10 timestep is used when using cholesterol. - -Several limiations, due to missing parameters: --use of cholesterol with type "NH" is not possible. --use of cholesterol with type "PHE" is not possible. - ---- diff --git a/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt new file mode 100644 index 0000000000..eb2eed836d --- /dev/null +++ b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/README.txt @@ -0,0 +1,84 @@ +The files in this directory are used to create the "sdk.lt" file +(containing SDK force field parameters for moltemplate). +These .PRM files are distributed with "EMC" written by Pieter J. in 't Veld. + +Conversion from EMC (.PRM) format to moltemplate (.LT) format was +done using the "emcprm2lt.py" script written by David Stelter. +Here is an example how to use the emcprm2lt.py script: + +emcprm2lt.py --pair-style=lj/sdk/coul/long --bond-style=harmonic --angle-style=sdk sdk_lipids.prm sdk_cholesterol.prm --name=SDK_lipid+chol --units + +This will generate a file named "sdk.lt" which (in this example) +only includes the force field parameters for lipids and cholestrol. +Later you can define new molecules in moltemplate using: + +import "sdk.lt" +NewMolecule inherits SDK { + write("Data Atoms") {...atom coordinates and types go here...} + write("Data Bond List") {...list of bonds goes here...} +} + +This is only part of the SDK force field and is to be used for lipids +and cholesterol only. Lipid parameters were taken from: + +Shinoda et al. J. Phys. Chem. B, Vol. 114, No. 20, 2010 +http://dx.doi.org/10.1021/jp9107206 + +Cholesterol parameters were taken from: +MacDermaid et al. J. Chem. Phys, 143(24), 243144, 2015 +http://dx.doi.org/10.1063/1.4937153 + +You can define lipids with any topology built using the following types: + +Name Structure Charge +NC -CH2CH2-N-(CH3)3 +1 +NH -CH2CH2-NH3 +1 +PH -PO4- -1 +PHE -PO4- (PE lipid) -1 +GL -CH2CH-CH2- +EST1 -CH2CO2- +EST2 -H2CO2- +CMD2 -HC=CH- (cis) +CM -CH2CH2CH2- +CT CH3CH2CH2- +CT2 CH3CH2- +W (H2O)3 + +This coarse-grainng allows for design of a wide variety of lipids. + +The following types are defined specifically for cholesterol: + +Name Structure Location +C2T -CH-(CH3)2 Tail +CM2 -CH2-CH2- Tail +CM2R -CH2-CH2- Ring A +CMDB -CH2-C=CH- Ring A/B +CMB -CH2-CH-CH- Ring B/C +CMR -CH-CH2-CH2- Ring B/C +CMR5 -CH2-CH2-CH- Ring D +CTB -CH2-CH-CH3- Tail +CTBA -C-CH3 Ring A/B +CTBB -C-CH3 Ring C/D +OAB -CH-OH Ring A + +See the provided reference for details on the CG cholesterol topology. +A 5.0-10.0 timestep is used when using cholesterol. + +Several limiations, due to missing parameters: +-use of cholesterol with type "NH" is not possible. +-use of cholesterol with type "PHE" is not possible. + +---- Credits: ---- + +emcprm2lt.py was written by David Stelter +EMC was written by Pieter J. in 't Veld +SDK was created by Shinoda, DeVane, Klein, J.Phys.Chem.B, Vol. 114, No. 20, 2010 + +---- additional citation request ---- + +Since we borrowed force field parameters from files distributed with EMC, +if you use files generated by "emcprm2lt.py", please also cite the EMC paper: +P. J. in ‘t Veld and G. C. Rutledge, Macromolecules 2003, 36, 7358 + + + diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipidONLY.lt b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/sdk/SDK_lipidONLY.lt rename to tools/moltemplate/moltemplate/force_fields/sdk_original_format/SDK_lipidONLY.lt diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/sdk_cholesterol.prm b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/sdk/sdk_cholesterol.prm rename to tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_cholesterol.prm diff --git a/tools/moltemplate/moltemplate/force_fields/sdk/sdk_lipids.prm b/tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm similarity index 100% rename from tools/moltemplate/moltemplate/force_fields/sdk/sdk_lipids.prm rename to tools/moltemplate/moltemplate/force_fields/sdk_original_format/sdk_lipids.prm diff --git a/tools/moltemplate/moltemplate/genpoly_lt.py b/tools/moltemplate/moltemplate/genpoly_lt.py index 2c4014e5db..9d8ec84608 100755 --- a/tools/moltemplate/moltemplate/genpoly_lt.py +++ b/tools/moltemplate/moltemplate/genpoly_lt.py @@ -256,7 +256,7 @@ class GPSettings(object): if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed ' + 'by 3 numbers separated by commas (no spaces)\n') - self.direction_orig = map(float, argv[i + 1].split(',')) + self.direction_orig = list(map(float, argv[i + 1].split(','))) del(argv[i:i + 2]) elif argv[i].lower() == '-circular': if i + 1 >= len(argv): @@ -294,7 +294,7 @@ class GPSettings(object): if i + 1 >= len(argv): raise InputError('Error: ' + argv[i] + ' flag should be followed ' + 'by 3 numbers separated by commas (no spaces)\n') - self.box_padding = map(float, argv[i + 1].split(',')) + self.box_padding = list(map(float, argv[i + 1].split(','))) if len(self.box_padding) == 1: self.box_padding = self.box_padding * 3 del(argv[i:i + 2]) @@ -340,7 +340,7 @@ class WrapPeriodic(object): @classmethod def Wrap(obj, i, N): - if i / N != 0: + if i // N != 0: obj.bounds_err = True return i % N @@ -384,7 +384,7 @@ class GenPoly(object): for i in range(0, len(lines)): tokens = lines[i].strip().split() if (len(tokens) == 3): - coords.append(map(float, tokens)) + coords.append(list(map(float, tokens))) self.N = len(coords) if self.N < 2: diff --git a/tools/moltemplate/moltemplate/ltemplify.py b/tools/moltemplate/moltemplate/ltemplify.py index 753d9b3ad0..2fa20b0d05 100755 --- a/tools/moltemplate/moltemplate/ltemplify.py +++ b/tools/moltemplate/moltemplate/ltemplify.py @@ -2,7 +2,6 @@ # -*- coding: utf-8 -*- # Author: Andrew Jewett (jewett.aij at g mail) -# http://www.chem.ucsb.edu/~sheagroup # License: 3-clause BSD License (See LICENSE.TXT) # Copyright (c) 2012, Regents of the University of California # All rights reserved. @@ -31,14 +30,14 @@ import sys try: from .ttree_lex import * from .lttree_styles import * -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from ttree_lex import * from lttree_styles import * g_program_name = __file__.split('/')[-1] # = 'ltemplify.py' -g_version_str = '0.53.1' -g_date_str = '2017-6-08' +g_version_str = '0.54.0' +g_date_str = '2017-10-03' def Intify(s): if s.isdigit(): @@ -1279,7 +1278,7 @@ def main(): atomtype_i_str = tokens[0] if '*' in atomtype_i_str: raise InputError('PROBLEM near or before ' + ErrorLeader(infile, lineno) + '\n' - ' As of 2015-8, moltemplate forbids use of the "\*\" wildcard\n' + ' As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n' ' character in the \"Pair Coeffs\" section.\n') else: i = int(atomtype_i_str) @@ -1308,7 +1307,7 @@ def main(): atomtype_j_str = tokens[1] if (('*' in atomtype_i_str) or ('*' in atomtype_j_str)): raise InputError('PROBLEM near or before ' + ErrorLeader(infile, lineno) + '\n' - ' As of 2015-8, moltemplate forbids use of the "\*\" wildcard\n' + ' As of 2017-10, moltemplate forbids use of the "\*\" wildcard\n' ' character in the \"PairIJ Coeffs\" section.\n') else: i = int(atomtype_i_str) @@ -1828,8 +1827,11 @@ def main(): else: i_a = i_b = Intify(atomtype_i_str) + assert((type(i_a) is int) and (type(i_b) is int)) + i_a_final = None i_b_final = None + for i in range(i_a, i_b + 1): if ((i in needed_atomtypes) or (min_sel_atomtype <= i)): i_a_final = i @@ -2615,7 +2617,7 @@ def main(): # ' --groups-- Attempting to parse \"group\" commands.\n' # ' This may cause '+g_program_name+' to crash.\n' # ' If so, comment out all group commands in your input script(s), and\n' - # ' try again. (And please report the error. -Andrew 2014-10-30)\n') + # ' try again. (And please report the error. -Andrew 2017-10)\n') i_line = 0 groups_needed = set(['all']) @@ -2885,9 +2887,9 @@ def main(): for i in range(atomids_lo, atomids_hi+1): if i in needed_atomids: l_new_set_commands.append((' ' * indent) + - tokens[0:2].join(' ')+' '+ + ' '.join(tokens[0:2])+' '+ str(i) + ' ' + - tokens[3:].join(' ')) + ' '.join(tokens[3:])) elif tokens[1] == 'mol': pattern = tokens[2].split('*') if pattern[0] == '': @@ -2903,9 +2905,9 @@ def main(): molids_hi = min(int(pattern[1]), max_needed_molid) for i in range(molids_lo, molids_hi+1): if i in needed_molids: - l_new_set_commands.append(tokens[0:2].join(' ')+' '+ + l_new_set_commands.append(' '.join(tokens[0:2])+' '+ str(i) + ' ' + - tokens[3:].join(' ')) + ' '.join(tokens[3:])) elif tokens[0] == 'group': group_name = tokens[2] if group_name in groups_needed: @@ -3480,7 +3482,7 @@ def main(): # sys.stderr.write('######################################################\n' # 'WARNING: One or more \"group\" commands appear to refer to relevant atoms.\n' # ' Please check to make sure that the group(s) generated by\n' - # ' '+g_program_name+' contain the correct atoms. (-Andrew 2014-10-30)\n' + # ' '+g_program_name+' contain the correct atoms. (-Andrew 2017-10)\n' # '######################################################\n') assert(non_empty_output) @@ -3575,7 +3577,7 @@ def main(): ' Please look over the resulting LT file and check for errors.\n' ' Convert any remaining atom, bond, angle, dihedral, or improper id\n' ' or type numbers to the corresponding $ or @-style counter variables.\n' - ' Feel free to report any bugs you find. (-Andrew Jewett 2015-8-02)\n') + ' Feel free to report any bugs you find. (-Andrew Jewett 2017-10)\n') except (ValueError, InputError) as err: diff --git a/tools/moltemplate/moltemplate/lttree.py b/tools/moltemplate/moltemplate/lttree.py index 168a60ecc3..9d5ee07ac2 100755 --- a/tools/moltemplate/moltemplate/lttree.py +++ b/tools/moltemplate/moltemplate/lttree.py @@ -1,6 +1,7 @@ #!/usr/bin/env python # Author: Andrew Jewett (jewett.aij at g mail) +# http://www.moltemplate.org # http://www.chem.ucsb.edu/~sheagroup # License: 3-clause BSD License (See LICENSE.TXT) # Copyright (c) 2011, Regents of the University of California @@ -28,8 +29,8 @@ Additional LAMMPS-specific features may be added in the future. """ g_program_name = __file__.split('/')[-1] # ='lttree.py' -g_date_str = '2017-4-11' -g_version_str = '0.76.0' +g_date_str = '2018-3-15' +g_version_str = '0.77.0' import sys @@ -45,10 +46,22 @@ try: from .ttree_lex import InputError, TextBlock, DeleteLinesWithBadVars, \ TemplateLexer from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid, \ - ColNames2Coords, ColNames2Vects, data_atoms, data_masses + ColNames2Coords, ColNames2Vects, \ + data_atoms, data_prefix, data_masses, \ + data_velocities, data_ellipsoids, data_triangles, data_lines, \ + data_pair_coeffs, data_bond_coeffs, data_angle_coeffs, \ + data_dihedral_coeffs, data_improper_coeffs, data_bondbond_coeffs, \ + data_bondangle_coeffs, data_middlebondtorsion_coeffs, \ + data_endbondtorsion_coeffs, data_angletorsion_coeffs, \ + data_angleangletorsion_coeffs, data_bondbond13_coeffs, \ + data_angleangle_coeffs, data_bonds_by_type, data_angles_by_type, \ + data_dihedrals_by_type, data_impropers_by_type, \ + data_bonds, data_bond_list, data_angles, data_dihedrals, data_impropers, \ + data_boundary, data_pbc, data_prefix_no_space, in_init, in_settings, \ + in_prefix from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ LinTransform -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from ttree import * from ttree_lex import * @@ -332,6 +345,60 @@ def TransformAtomText(text, matrix, settings): return '\n'.join(lines) + +def TransformEllipsoidText(text, matrix, settings): + """ Apply the transformation matrix to the quaternions represented + by the last four numbers on each line. + The \"matrix\" stores the aggregate sum of combined transformations + to be applied and the rotational part of this matrix + must be converted to a quaternion. + + """ + + #sys.stderr.write('matrix_stack.M = \n'+ MatToStr(matrix) + '\n') + + lines = text.split('\n') + + for i in range(0, len(lines)): + line_orig = lines[i] + ic = line_orig.find('#') + if ic != -1: + line = line_orig[:ic] + comment = ' ' + line_orig[ic:].rstrip('\n') + else: + line = line_orig.rstrip('\n') + comment = '' + + columns = line.split() + + if len(columns) != 0: + if len(columns) != 8: + raise InputError('Error (lttree.py): Expected 7 numbers' + + ' instead of ' + + str(len(columns)) + + '\nline:\n' + + line + + ' in each line of the ellipsoids\" section.\n"') + q_orig = [float(columns[-4]), + float(columns[-3]), + float(columns[-2]), + float(columns[-1])] + + qRot = [0.0, 0.0, 0.0, 0.0] + Matrix2Quaternion(matrix, qRot) + + q_new = [0.0, 0.0, 0.0, 0.0] + MultQuat(q_new, qRot, q_orig) + + columns[-4] = str(q_new[0]) + columns[-3] = str(q_new[1]) + columns[-2] = str(q_new[2]) + columns[-1] = str(q_new[3]) + lines[i] = ' '.join(columns) + comment + return '\n'.join(lines) + + + def CalcCM(text_Atoms, text_Masses=None, settings=None): @@ -487,8 +554,8 @@ def _ExecCommands(command_list, transform_block += '.' + transform transform = transform.split('(')[0] if ((transform == 'movecm') or - (transform == 'rotcm') or - (transform == 'scalecm')): + (transform == 'rotcm') or + (transform == 'scalecm')): break transform_blocks.append(transform_block) @@ -553,6 +620,8 @@ def _ExecCommands(command_list, # before passing them on to the caller. if command.filename == data_atoms: text = TransformAtomText(text, matrix_stack.M, settings) + if command.filename == data_ellipsoids: + text = TransformEllipsoidText(text, matrix_stack.M, settings) files_content[command.filename].append(text) @@ -599,6 +668,9 @@ def _ExecCommands(command_list, files_content[data_atoms] = \ TransformAtomText(files_content[data_atoms], matrix_stack.M, settings) + files_content[data_ellipsoids] = \ + TransformEllipsoidText(files_content[data_ellipsoids], + matrix_stack.M, settings) for ppcommand in postprocessing_commands: matrix_stack.Pop(which_stack=command.context_node) diff --git a/tools/moltemplate/moltemplate/lttree_check.py b/tools/moltemplate/moltemplate/lttree_check.py index 10daa89be2..5fb5b6f6ce 100755 --- a/tools/moltemplate/moltemplate/lttree_check.py +++ b/tools/moltemplate/moltemplate/lttree_check.py @@ -1,6 +1,7 @@ #!/usr/bin/env python # Author: Andrew Jewett (jewett.aij at g mail) +# http://www.moltemplate.org # http://www.chem.ucsb.edu/~sheagroup # License: 3-clause BSD License (See LICENSE.TXT) # Copyright (c) 2011, Regents of the University of California @@ -45,7 +46,7 @@ the files generated by lttree.py or moltemplate.sh. import sys try: - from .ttree_lex import RemoveOuterQuotes, HasWildCard, InputError, \ + from .ttree_lex import RemoveOuterQuotes, HasWildcard, InputError, \ ErrorLeader, TextBlock, VarRef, TemplateLexer, \ ExtractCatName, TableFromTemplate from .ttree import BasicUISettings, BasicUIParseArgs, EraseTemplateFiles, \ @@ -68,7 +69,7 @@ try: from .lttree import LttreeSettings, LttreeParseArgs from .ttree_matrix_stack import AffineTransform, MultiAffineStack, \ LinTransform -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from ttree_lex import * from ttree import * @@ -80,7 +81,7 @@ except (SystemError, ValueError): try: from .ttree import StaticObj, WriteFileCommand, DescrToCatLeafPtkns, \ AssignStaticVarPtrs, FindReplacementVarPairs, ReplaceVars -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from ttree import * from lttree import * @@ -93,8 +94,8 @@ if sys.version < '2.6': g_program_name = __file__.split('/')[-1] # = 'lttree_check.py' -g_version_str = '0.78.0' -g_date_str = '2017-4-11' +g_version_str = '0.80.1' +g_date_str = '2017-10-01' # g_no_check_msg = \ @@ -904,6 +905,7 @@ def CheckSyntaxCheap(lex): def CheckSyntaxStatic(context_node, root_node, atom_column_names, + allow_wildcards, data_pair_coeffs_defined, data_bond_coeffs_defined, data_angle_coeffs_defined, @@ -936,6 +938,7 @@ def CheckSyntaxStatic(context_node, elif (filename.find(in_prefix) == 0): # if filename begins with "In " CheckInFileSyntax(command.tmpl_list, root_node, + allow_wildcards, in_pair_coeffs_defined, in_bond_coeffs_defined, in_angle_coeffs_defined, @@ -1337,15 +1340,18 @@ def CheckSyntaxStatic(context_node, elif (isinstance(entry, VarRef) and ('*' in entry.descr_str)): compound_wildcard = True - if compound_wildcard: + if compound_wildcard and (not allow_wildcards): raise InputError('--- Paranoid checking: ---\n' ' Possible error near ' + ErrorLeader(entry.srcloc.infile, entry.srcloc.lineno) + '\n' 'The wildcard symbol, \"*\", is not recommended within \"' + filename + '\".\n' 'It is safer to specify the parameters for each type explicitly.\n' - 'You CAN use \"*\" wildcards, but you must disable syntax checking. To get\n' - 'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n') + 'To get past this error message, run moltemplate.sh with the \"-allow-wildcards\"\n' + 'argument. If not all of the @atom,@bond,@angle,@dihedral,@improper types are\n' + 'included in the a*b range of values, then MAKE SURE that these types are\n' + 'assigned to connsecutively increasing integer values by first defining them in\n' + 'that order, or if that fails, by using the \"-a\" to assign the values manually\n') if filename == 'Data Bond Coeffs': # Commenting the next line out. We did this already: @@ -1641,6 +1647,7 @@ def CheckSyntaxStatic(context_node, CheckSyntaxStatic(child, root_node, atom_column_names, + allow_wildcards, data_pair_coeffs_defined, data_bond_coeffs_defined, data_angle_coeffs_defined, @@ -1656,6 +1663,7 @@ def CheckSyntaxStatic(context_node, def CheckInFileSyntax(tmpl_list, root_node, + allow_wildcards, pair_coeffs_defined, bond_coeffs_defined, angle_coeffs_defined, @@ -1700,7 +1708,7 @@ def CheckInFileSyntax(tmpl_list, elif (isinstance(entry, VarRef) and ('*' in entry.descr_str)): compound_wildcard = True - if compound_wildcard: + if compound_wildcard and (not allow_wildcards): raise InputError('---- Paranoid checking: ---\n' ' Possible error near ' + ErrorLeader(entry.srcloc.infile, @@ -1708,8 +1716,11 @@ def CheckInFileSyntax(tmpl_list, 'The wildcard symbol, \"*\", is not recommended within a \"' + table[i][0].text + '\".\n' 'command. It is safer to specify the parameters for each bond type explicitly.\n' - 'You CAN use \"*\" wildcards, but you must disable syntax checking. To get\n' - 'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n') + 'To get past this error message, run moltemplate.sh with the \"-allow-wildcards\"\n' + 'argument. If not all of the @bond,@angle,@dihedral,@improper types are included\n' + 'in the range, then MAKE SURE these @bond,@angle,@dihedral,@improper types are\n' + 'assigned to connsecutively increasing integer values by first defining them in\n' + 'that order, or if that fails, by using the \"-a\" to assign the values manually\n') if ((isinstance(table[i][0], TextBlock)) and ((table[i][0].text.lower() == 'bondcoeff') or @@ -1857,9 +1868,9 @@ def CheckInFileSyntax(tmpl_list, if len(table[i]) > 2: # if not, deal with error later if ((isinstance(table[i][1], TextBlock) and - (table[i][1].text == '*')) and - (isinstance(table[i][1], TextBlock) and - (table[i][1].text == '*'))): + (table[i][1].text == '*')) and #'* *' <--BUG? + (isinstance(table[i][1], TextBlock) and # <--BUG? + (table[i][1].text == '*'))): # <--BUG? pair_coeffs_defined.add(('*', '*')) else: compound_wildcard = False @@ -1889,21 +1900,24 @@ def CheckInFileSyntax(tmpl_list, ('*' in entry.descr_str)): compound_wildcard = True - if compound_wildcard: + if compound_wildcard and (not allow_wildcards): raise InputError('---- Paranoid checking: ---\n' ' Possible error near ' + ErrorLeader(entry.srcloc.infile, entry.srcloc.lineno) + '\n' 'The wildcard symbol, \"*\", is not recommended within a \"pair_coeff\" command.\n' 'It is safer to specify the parameters for each bond type explicitly.\n' - 'You CAN use \"*\" wildcards, but you must disable syntax checking. To get\n' - 'past this error message, run moltemplate.sh using the \"-nocheck\" option.\n') + 'To get past this error message, run moltemplate.sh with the \"-allow-wildcards\"\n' + 'argument. If not all of the @atom types are included in the range, then\n' + 'MAKE SURE the relevant @atom types in the * range are assigned to\n' + 'connsecutively increasing integer values by first defining them in that\n' + 'order, or if that fails, by using the \"-a\" to assign the values manually.\n') if ((len(table[i]) > 2) and - (isinstance(table[i][1], TextBlock) and - (table[i][1].text == '*')) and - (isinstance(table[i][2], TextBlock) and - (table[i][2].text == '*'))): + ((isinstance(table[i][1], TextBlock) and + (table[i][1].text == '*')) or + (isinstance(table[i][2], TextBlock) and + (table[i][2].text == '*')))): pass # we dealt with this case earlier elif (not ((len(table[i]) > 2) and @@ -1941,7 +1955,21 @@ def LttreeCheckParseArgs(argv, settings, main=False, show_warnings=True): if len(argv) == 1: raise InputError('Error: This program requires at least one argument\n' ' the name of a file containing ttree template commands\n') - elif len(argv) == 2: + settings.allow_wildcards = True + i = 1 + while i < len(argv): + if argv[i].lower() in ('-allow-wildcards', '-allowwildcards'): + settings.allow_wildcards = True + del argv[i:i+1] + elif argv[i].lower() in ('-forbid-wildcards', '-forbidwildcards'): + settings.allow_wildcards = False + del argv[i:i+1] + else: + i += 1 + #(perhaps later I'll add some additional argumets) + + # The only argument left should be the system.lt file we want to read: + if len(argv) == 2: try: # Parse text from the file named argv[1] settings.lex.infile = argv[1] @@ -1951,8 +1979,6 @@ def LttreeCheckParseArgs(argv, settings, main=False, show_warnings=True): ' \"' + argv[1] + '\"\n' ' for reading.\n') sys.exit(1) - del(argv[1:2]) - else: # if there are more than 2 remaining arguments, problem_args = ['\"' + arg + '\"' for arg in argv[1:]] @@ -2045,6 +2071,7 @@ def main(): CheckSyntaxStatic(static_tree_root, static_tree_root, settings.column_names, + settings.allow_wildcards, data_pair_coeffs_defined, data_bond_coeffs_defined, data_angle_coeffs_defined, @@ -2060,6 +2087,7 @@ def main(): CheckSyntaxStatic(static_tree_root, static_tree_root, settings.column_names, + settings.allow_wildcards, data_pair_coeffs_defined, data_bond_coeffs_defined, data_angle_coeffs_defined, @@ -2089,12 +2117,20 @@ def main(): else: bond_coeffs_defined = in_bond_coeffs_defined + bond_types_have_wildcards = False bond_bindings = static_tree_root.categories['bond'].bindings for nd, bond_binding in bond_bindings.items(): if not nd.IsDeleted(): + has_wildcard = HasWildcard(bond_binding.full_name) + if has_wildcard: + bond_types_have_wildcards = True + for nd, bond_binding in bond_bindings.items(): + if not nd.IsDeleted(): + #has_wildcard = HasWildcard(bond_binding.full_name) if ((not (bond_binding in bond_coeffs_defined)) and - (not HasWildCard(bond_binding.full_name)) and - (not ('*' in bond_coeffs_defined))): + #(not has_wildcard) and + (not bond_types_have_wildcards) and + (not ('*' in bond_coeffs_defined))): raise InputError('---------------------------------------------------------------------\n' + ' Syntax error: Missing bond coeff.\n\n' + ' No coeffs for the \"' + bond_binding.full_name + '\" bond type have been\n' + @@ -2108,7 +2144,7 @@ def main(): if 'angle' in static_tree_root.categories: if ((len(data_angle_coeffs_defined) > 0) and - (len(in_angle_coeffs_defined) > 0)): + (len(in_angle_coeffs_defined) > 0)): raise InputError('---------------------------------------------------------------------\n' + ' Syntax error: You can EITHER use \"angle_coeff\" commands\n' + ' OR you can have a \"Data Angle Coeffs\" section.\n' + @@ -2122,12 +2158,20 @@ def main(): else: angle_coeffs_defined = in_angle_coeffs_defined + angle_types_have_wildcards = False angle_bindings = static_tree_root.categories['angle'].bindings for nd, angle_binding in angle_bindings.items(): if not nd.IsDeleted(): + has_wildcard = HasWildcard(angle_binding.full_name) + if has_wildcard: + angle_types_have_wildcards = True + for nd, angle_binding in angle_bindings.items(): + if not nd.IsDeleted(): + #has_wildcard = HasWildcard(angle_binding.full_name) if ((not (angle_binding in angle_coeffs_defined)) and - #(not HasWildCard(angle_binding.full_name)) and - (not ('*' in angle_coeffs_defined))): + #(not has_wildcard)) and + (not angle_types_have_wildcards) and + (not ('*' in angle_coeffs_defined))): raise InputError('---------------------------------------------------------------------\n' + ' Syntax error: Missing angle coeff.\n\n' + ' No coeffs for the \"' + angle_binding.full_name + '\" angle type have been\n' + @@ -2142,7 +2186,7 @@ def main(): #sys.stderr.write('dihedral_bindings = '+str(dihedral_bindings)+'\n') if ((len(data_dihedral_coeffs_defined) > 0) and - (len(in_dihedral_coeffs_defined) > 0)): + (len(in_dihedral_coeffs_defined) > 0)): raise InputError('---------------------------------------------------------------------\n' + ' Syntax error: You can EITHER use \"dihedral_coeff\" commands\n' + ' OR you can have a \"Data Dihedral Coeffs\" section.\n' + @@ -2156,13 +2200,21 @@ def main(): else: dihedral_coeffs_defined = in_dihedral_coeffs_defined + dihedral_types_have_wildcards = False dihedral_bindings = static_tree_root.categories[ 'dihedral'].bindings for nd, dihedral_binding in dihedral_bindings.items(): if not nd.IsDeleted(): + has_wildcard = HasWildcard(dihedral_binding.full_name) + if has_wildcard: + dihedral_types_have_wildcards = True + for nd, dihedral_binding in dihedral_bindings.items(): + if not nd.IsDeleted(): + #has_wildcard = HasWildcard(dihedral_binding.full_name) if ((not (dihedral_binding in dihedral_coeffs_defined)) and - #(not HasWildCard(dihedral_binding.full_name)) and - (not ('*' in dihedral_coeffs_defined))): + #(not has_wildcard) and + (not dihedral_types_have_wildcards) and + (not ('*' in dihedral_coeffs_defined))): raise InputError('---------------------------------------------------------------------\n' + ' Syntax error: Missing dihedral coeff.\n\n' + ' No coeffs for the \"' + dihedral_binding.full_name + '\" dihedral type have been\n' + @@ -2190,13 +2242,21 @@ def main(): else: improper_coeffs_defined = in_improper_coeffs_defined + improper_types_have_wildcards = False improper_bindings = static_tree_root.categories[ 'improper'].bindings for nd, improper_binding in improper_bindings.items(): if not nd.IsDeleted(): + has_wildcard = HasWildcard(improper_binding.full_name) + if has_wildcard: + improper_types_have_wildcards = True + for nd, improper_binding in improper_bindings.items(): + if not nd.IsDeleted(): + #has_wildcard = HasWildcard(improper_binding.full_name) if ((not (improper_binding in improper_coeffs_defined)) and - #(not HasWildCard(improper_binding.full_name)) and - (not ('*' in improper_coeffs_defined))): + #(not has_wildcard) and + (not improper_types_have_wildcards) and + (not ('*' in improper_coeffs_defined))): raise InputError('---------------------------------------------------------------------\n' + ' Syntax error: Missing improper coeff.\n\n' + ' No coeffs for the \"' + improper_binding.full_name + '\" improper type have been\n' + @@ -2210,7 +2270,7 @@ def main(): if 'atom' in static_tree_root.categories: if ((len(data_pair_coeffs_defined) > 0) and - (len(in_pair_coeffs_defined) > 0)): + (len(in_pair_coeffs_defined) > 0)): raise InputError('---------------------------------------------------------------------\n' + ' Syntax error: You can EITHER use \"pair_coeff\" commands\n' + ' OR you can have a \"Data Pair Coeffs\" section.\n' + @@ -2225,13 +2285,21 @@ def main(): else: pair_coeffs_defined = in_pair_coeffs_defined + atom_types_have_wildcards = False atom_bindings = static_tree_root.categories['atom'].bindings for nd, atom_binding in atom_bindings.items(): if not nd.IsDeleted(): + has_wildcard = HasWildcard(atom_binding.full_name) + if has_wildcard: + atom_types_have_wildcards = True + for nd, atom_binding in atom_bindings.items(): + if not nd.IsDeleted(): + #has_wildcard = HasWildcard(atom_binding.full_name) if ((not ((atom_binding, atom_binding) in pair_coeffs_defined)) and - (not HasWildCard(atom_binding.full_name)) and + #(not has_wildcard) and + (not atom_types_have_wildcards) and (not (('*', '*') in pair_coeffs_defined)) and (not (atom_binding.nptr.cat_name, atom_binding.nptr.cat_node, diff --git a/tools/moltemplate/moltemplate/lttree_postprocess.py b/tools/moltemplate/moltemplate/lttree_postprocess.py index 1bb985361f..41eb8ed858 100755 --- a/tools/moltemplate/moltemplate/lttree_postprocess.py +++ b/tools/moltemplate/moltemplate/lttree_postprocess.py @@ -16,14 +16,14 @@ import sys try: from .lttree_styles import * from .ttree_lex import ExtractCatName -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from lttree_styles import * from ttree_lex import ExtractCatName g_program_name = __file__.split('/')[-1] # = 'lttree_postprocess.py' -g_version_str = '0.5.0' -g_date_str = '2016-12-21' +g_version_str = '0.5.1' +g_date_str = '2017-8-23' def main(): atom_style = 'full' diff --git a/tools/moltemplate/moltemplate/lttree_styles.py b/tools/moltemplate/moltemplate/lttree_styles.py index adeb1de749..5691aaddf6 100644 --- a/tools/moltemplate/moltemplate/lttree_styles.py +++ b/tools/moltemplate/moltemplate/lttree_styles.py @@ -2,6 +2,7 @@ # -*- coding: utf-8 -*- # Author: Andrew Jewett (jewett.aij at g mail) +# http://www.moltemplate.org # http://www.chem.ucsb.edu/~sheagroup # License: 3-clause BSD License (See LICENSE.TXT) # Copyright (c) 2012, Regents of the University of California @@ -9,7 +10,7 @@ try: from .ttree_lex import InputError -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from ttree_lex import InputError diff --git a/tools/moltemplate/moltemplate/nbody_Angles.py b/tools/moltemplate/moltemplate/nbody_Angles.py index e6b2fbff1f..9cc5456b01 100644 --- a/tools/moltemplate/moltemplate/nbody_Angles.py +++ b/tools/moltemplate/moltemplate/nbody_Angles.py @@ -1,6 +1,6 @@ try: from .nbody_graph_search import Ugraph -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from nbody_graph_search import Ugraph diff --git a/tools/moltemplate/moltemplate/nbody_Bonds.py b/tools/moltemplate/moltemplate/nbody_Bonds.py index c11c3e60e2..64c82700b7 100644 --- a/tools/moltemplate/moltemplate/nbody_Bonds.py +++ b/tools/moltemplate/moltemplate/nbody_Bonds.py @@ -1,6 +1,6 @@ try: from .nbody_graph_search import Ugraph -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from nbody_graph_search import Ugraph diff --git a/tools/moltemplate/moltemplate/nbody_Dihedrals.py b/tools/moltemplate/moltemplate/nbody_Dihedrals.py index 9197db9143..86fbdd3414 100644 --- a/tools/moltemplate/moltemplate/nbody_Dihedrals.py +++ b/tools/moltemplate/moltemplate/nbody_Dihedrals.py @@ -1,6 +1,6 @@ try: from .nbody_graph_search import Ugraph -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from nbody_graph_search import Ugraph diff --git a/tools/moltemplate/moltemplate/nbody_Impropers.py b/tools/moltemplate/moltemplate/nbody_Impropers.py index 6b48d9aa19..bbb88bd37f 100644 --- a/tools/moltemplate/moltemplate/nbody_Impropers.py +++ b/tools/moltemplate/moltemplate/nbody_Impropers.py @@ -1,6 +1,6 @@ try: from .nbody_graph_search import Ugraph -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from nbody_graph_search import Ugraph diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIflipJK.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIflipJK.py new file mode 100644 index 0000000000..d4b7d22b2e --- /dev/null +++ b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenIflipJK.py @@ -0,0 +1,61 @@ +try: + from ..nbody_graph_search import Ugraph +except: + # not installed as a module + from nbody_graph_search import Ugraph + +# To find 4-body "improper" interactions, +# (by default, most of the time), we would use this subgraph: +# 3 +# * 1st bond connects atoms 0 and 1 +# | => 2nd bond connects atoms 0 and 2 +# _.*._ 3rd bond connects atoms 0 and 3 +# *' 0 `* +# 1 2 +# + +bond_pattern = Ugraph([(0,1), (0,2), (0,3)]) +# (Ugraph atom indices begin at 0, not 1) + + +def canonical_order(match): + """ + When searching for atoms with matching bond patterns GraphMatcher + often returns redundant results. We must define a "canonical_order" + function which sorts the atoms and bonds in a way which is consistent + with the type of N-body interaction being considered. + The atoms (and bonds) in a candidate match are rearranged by the + canonical_order(). Then the re-ordered list of atom and bond ids is + tested against the list of atom/bond ids in the matches-found-so-far, + before it is added to the list of interactions found so far. + (For example, it does not make sense to define a separate 4-body improper- + angle interaction between atoms 0, 1, 2, 3 AND 0, 2, 1, 3. + The "improper angle" is often defined as the angle between planes formed + by atoms 0,1,2 & 1,2,3. Alternately, it may instead be defined as the + angle between the 0,1,2 plane and atom 3. Either way, this angle does + not change when swapping the middle pair of atoms (1 and 2) + (except for a change of sign, which does not matter since the energy functions + used are typically sign invariant. Furthermore, neither of OUTER pair of atoms + are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.) + Consequently it does not make sense to define a separate 4-body improper- + interaction between atoms 0,1,2,3 AS WELL AS between 0,2,1,3. + So we sort the atoms and bonds so that the first atom has a always has + a lower atomID than the last atom. (Later we will check to see if we + have already defined an interaction between these 4 atoms. If not then + we create a new one.) + + """ + atom0 = match[0][0] + atom1 = match[0][1] + atom2 = match[0][2] + atom3 = match[0][3] + # match[1][0:2] contains the ID numbers for the 3 bonds + bond0 = match[1][0] + bond1 = match[1][1] + bond2 = match[1][2] + if atom1 <= atom2: + #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2)) + # But this is the same thing as: + return match + else: + return ((atom0,atom2,atom1,atom3), (bond1, bond0, bond2)) diff --git a/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJflipIL.py b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJflipIL.py new file mode 100644 index 0000000000..b00a2afda8 --- /dev/null +++ b/tools/moltemplate/moltemplate/nbody_alt_symmetry/cenJflipIL.py @@ -0,0 +1,68 @@ +try: + from ..nbody_graph_search import Ugraph +except: + # not installed as a module + from nbody_graph_search import Ugraph + +# To find 4-body "improper" interactions, +# (by default, most of the time), we would use this subgraph: +# 0 +# * 1st bond connects atoms 1 and 0 +# | => 2nd bond connects atoms 1 and 2 +# _.*._ 3rd bond connects atoms 1 and 3 +# *' 1 `* +# 2 3 +# +# In OPLS, the central atom is the second atom ("1"). +# This differs from other force-fields. +# We take this detail into account in the line below: + +bond_pattern = Ugraph([(1,0), (1,2), (1,3)]) + +# As with other force-fields, the improper-angle is the angle between the planes +# defined by the first three atoms (0,1,2) and last three atoms (1,2,3). +# (This is implemented in LAMMPS using an improper_style which requires +# that the atoms in the interaction will be listed in this order: 0,1,2,3.) + +def canonical_order(match): + """ + Before defining a new interaction, we must check to see if an + interaction between these same 4 atoms has already been created + (perhaps listed in a different, but equivalent order). + If we don't check for this this, we will create many unnecessary redundant + interactions (which can slow down he simulation). + To avoid this, I define a "canonical_order" function which sorts the atoms + and bonds in a way which is consistent with the symmetry of the interaction + being generated... Later the re-ordered list of atom and bond ids will be + tested against the list of atom/bond ids in the matches-found-so-far, + before it is added to the list of interactions found so far. Note that + the energy of an improper interactions is a function of the improper angle. + The "improper angle" is often defined as the angle between planes formed + by atoms 0,1,2 & 1,2,3. (Alternately, it is sometimes defined as the + angle between the 0,1,2 plane and atom 3.) + This angle does not change when swapping the OUTER pair of atoms (0 and 3) + (except for a change of sign, which does not matter since the energy functions + used are typically sign invariant. Furthermore, neither of OUTER pair of atoms + are the central atom. There are 3!=6 ways of ordering the remaining 3 atoms.) + Consequently it does not make sense to define a separate 4-body improper- + interaction between atoms 0,1,2,3 AS WELL AS between 3,1,2,0. + So we sort the atoms and bonds so that the first atom has a always has + a lower atomID than the last atom. (Later we will check to see if we + have already defined an interaction between these 4 atoms. If not then + we create a new one.) + + """ + atom0 = match[0][0] + atom1 = match[0][1] + atom2 = match[0][2] + atom3 = match[0][3] + # match[1][0:2] contains the ID numbers for the 3 bonds + bond0 = match[1][0] + bond1 = match[1][1] + bond2 = match[1][2] + if atom0 <= atom3: + #return ((atom0,atom1,atom2,atom3), (bond0, bond1, bond2)) + # But this is the same thing as: + return match + else: + return ((atom3,atom1,atom2,atom0), (bond2,bond1,bond0)) diff --git a/tools/moltemplate/moltemplate/nbody_by_type.py b/tools/moltemplate/moltemplate/nbody_by_type.py index 65b51064c8..1d73b23fb9 100755 --- a/tools/moltemplate/moltemplate/nbody_by_type.py +++ b/tools/moltemplate/moltemplate/nbody_by_type.py @@ -169,7 +169,7 @@ try: from .nbody_by_type_lib import GenInteractions_str from .ttree_lex import * from .lttree_styles import AtomStyle2ColNames, ColNames2AidAtypeMolid -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): from extract_lammps_data import * from nbody_by_type_lib import GenInteractions_str from ttree_lex import * @@ -373,7 +373,7 @@ def GenInteractions_files(lines_data, try: g = importlib.import_module(name, pkg) break - except (SystemError, ImportError): + except (ImportError, SystemError, ValueError): pass if g is None: @@ -513,7 +513,7 @@ def main(): ' (See nbody_Dihedrals.py for example.)\n') bond_pattern_module_name = argv[i + 1] # If the file name ends in ".py", then strip off this suffix. - # For some reason, the next line does not work: + # The next line does not work. Too lazy to care why. # bond_pattern_module_name=bond_pattern_module_name.rstrip('.py') # Do this instead pc = bond_pattern_module_name.rfind('.py') @@ -578,8 +578,8 @@ def main(): ' (The actual problem may be earlier in the argument list.)\n') if ((section_name == '') or - (section_name_bytype == '') or - (bond_pattern_module_name == '')): + (section_name_bytype == '') or + (bond_pattern_module_name == '')): raise InputError('Syntax Error(' + g_program_name + '):\n\n' ' You have not defined the following arguments:\n' ' -section name\n' diff --git a/tools/moltemplate/moltemplate/nbody_by_type_lib.py b/tools/moltemplate/moltemplate/nbody_by_type_lib.py index b8011a80d5..da5a3b0452 100644 --- a/tools/moltemplate/moltemplate/nbody_by_type_lib.py +++ b/tools/moltemplate/moltemplate/nbody_by_type_lib.py @@ -30,7 +30,7 @@ from collections import defaultdict try: from .nbody_graph_search import Ugraph, GraphMatcher from .ttree_lex import MatchesPattern, MatchesAll, InputError -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from nbody_graph_search import Ugraph, GraphMatcher from ttree_lex import MatchesPattern, MatchesAll, InputError diff --git a/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py b/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py index a975eb1b79..d92cc87904 100755 --- a/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py +++ b/tools/moltemplate/moltemplate/nbody_fix_ttree_assignments.py @@ -46,7 +46,7 @@ import sys try: from .ttree_lex import SplitQuotedString, InputError -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from ttree_lex import * diff --git a/tools/moltemplate/moltemplate/nbody_reorder_atoms.py b/tools/moltemplate/moltemplate/nbody_reorder_atoms.py index 53a51a38c4..85b8b4e510 100755 --- a/tools/moltemplate/moltemplate/nbody_reorder_atoms.py +++ b/tools/moltemplate/moltemplate/nbody_reorder_atoms.py @@ -63,7 +63,7 @@ def main(): # defines g.bond_pattern, g.canonical_order g = importlib.import_module(name, pkg) break - except (SystemError, ImportError): + except (ImportError, SystemError, ValueError): pass if g is None: diff --git a/tools/moltemplate/moltemplate/postprocess_coeffs.py b/tools/moltemplate/moltemplate/postprocess_coeffs.py new file mode 100755 index 0000000000..439f6dc9c1 --- /dev/null +++ b/tools/moltemplate/moltemplate/postprocess_coeffs.py @@ -0,0 +1,287 @@ +#!/usr/bin/env python + +man_page_text = """ +Usage (example): + +postprocess_coeffs.py ttree_assignments.txt < file.template > file_new.template + +Moltemplate users would like to be able to use commands with wildcards like: + bond_coeff @bond:*/A/* harmonic 533.7 120.0 + pair_coeff @atom:A* @atom:B* lj/cut 0.35 2.7 +as shorthand for specifying force field parameters for multiple atom&bond types: + bond_coeff @bond:a/A/c harmonic 533.7 120.0 + bond_coeff @bond:b/A/d harmonic 533.7 120.0 + pair_coeff @atom:A* @atom:B* lj/cut 0.35 2.7 + pair_coeff @atom:A @atom:B lj/cut 0.35 2.7 + pair_coeff @atom:A1 @atom:B1 lj/cut 0.35 2.7 + pair_coeff @atom:A1 @atom:B2 lj/cut 0.35 2.7 + pair_coeff @atom:A2 @atom:B1 lj/cut 0.35 2.7 + pair_coeff @atom:A2 @atom:B2 lj/cut 0.35 2.7 + : : : : : : +However LAMMPS does not interpret the * character this way. +Hence, this script will replace the line with the * wildcards above with the +lines text that follow above. This script also works for bond_coeff, +angle_coeff, dihedral_coeff, and improper_coeff commands (expanding wildcard +characters appearing in @bond, @angle, @dihedral, and @improper variables). + +This program expects an argument (ttree_assignments.txt) which has a list of all +of the atom types (and bond_types, and angle_types...) which have been defined +and it will substitute those variable names in place of the wildcard expressions +(The ttree_assignments.txt file is a 2-column file variables in the 1st column, + and their integer values in the 2nd column. The 2nd column is ignored.) + +The resulting list of commands with explicit variable names will be +printed to the standard-out. + +""" + + +import sys +import gc + +try: + from .ttree import ExtractFormattingCommands + from .ttree_lex import * + +except (ImportError, SystemError, ValueError): + # not installed as a package + from ttree import ExtractFormattingCommands + from ttree_lex import * + + +g_filename = __file__.split('/')[-1] +g_module_name = g_filename +if g_filename.rfind('.py') != -1: + g_module_name = g_filename[:g_filename.rfind('.py')] +g_date_str = '2018-6-09' +g_version_str = '0.2.0' +g_program_name = g_filename +#sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') + + +def ExtractVarName(text): + """ Read a string like 'atom:A ' or '{/atom:A B/C/../D }ABC ' + and return ('','@atom:A',' ') or ('{','atom:A B/C/../D ','}ABC') + These are 3-tuples containing the portion of the text containing + only the variable's name (assumed to be within the text), + ...in addition to the text on either side of the variable name. + """ + i_begin = 0 + escape = '\'' + lparen = '{' + rparen = '}' + escaped = False + commenters = '#' + whitespace = ' \t\r\f\n' + terminators = whitespace + commenters + # Ideally, perhaps I should lookup these values from ttree_lex.TtreeLex to + # make sure I am being consistent, instead of re-defining them in this file. + #while ((i_begin < len(text)) and + # (text[i_begin] in whitespace)): + # i_begin += 1 + in_paren = text[i_begin:i_begin+1] == lparen + if in_paren: + terminators = rparen + i_begin += 1 + i_end = i_begin + while ((i_end < len(text)) and + (text[i_end] not in terminators)): + i_end += 1 + return (text[0: i_begin], + text[i_begin:i_end], + text[i_end:]) + + + +def main(): + try: + if (len(sys.argv) != 2): + raise InputError('Error running \"' + g_program_name + '\"\n' + ' Typical usage:\n' + ' postprocess_coeffs.py ttree_assignments.txt < file.template > file.rendered\n' + '\n' + ' Missing argument.\n' + ' Expected the name of a 2-column file containing\n' + ' variable names and their bindings (values).\n' + ' (This is likely a programmer error.\n' + ' This script was not intended to be run by end users.)\n') + + bindings_filename = sys.argv[1] + f = open(bindings_filename) + atom_types = set([]) + bond_types = set([]) + angle_types = set([]) + dihedral_types = set([]) + improper_types = set([]) + + #BasicUIReadBindingsStream(assignments, f, bindings_filename) + + # The line above is robust but it uses far too much memory. + # This for loop below works for most cases. + for line in f: + #tokens = lines.strip().split() + # like split but handles quotes + tokens = SplitQuotedString(line.strip()) + if len(tokens) < 2: + continue + if tokens[0].find('@') != 0: + continue + if tokens[0][2:].find('atom') == 0: + atom_types.add(tokens[0][1:]) + elif tokens[0][2:].find('bond') == 0: + bond_types.add(tokens[0][1:]) + elif tokens[0][2:].find('angle') == 0: + angle_types.add(tokens[0][1:]) + elif tokens[0][2:].find('dihedral') == 0: + dihedral_types.add(tokens[0][1:]) + elif tokens[0][2:].find('improper') == 0: + improper_types.add(tokens[0][1:]) + + f.close() + gc.collect() + + lex = LineLex(sys.stdin, '__standard_input_for_postprocess_coeffs__') + #lex = LineLex(open('deleteme.template', 'r'), '__standard_input_for_postprocess_coeffs_') + lex.commenters = '' #(don't attempt to skip over comments) + lex.line_extend_chars += '&' #(because LAMMPS interprets '&' as '\') + + while True: + line_orig = lex.ReadLine() + #sys.stderr.write('line_orig = \"'+str(line_orig)+'\"\n') + if (not line_orig) or (line_orig == ''): + break + tokens = line_orig.strip().split('@') + + if ((len(tokens) >= 2) and + (tokens[0].find('bond_coeff') == 0) and + #does this token contain '*' or '?' + HasWildcard(tokens[1]) and + (tokens[1][0:1] != '{')): #(don't pattern match * in {})?' + left_paren, typepattern, text_after = ExtractVarName(tokens[1]) + for btype in bond_types: + if MatchesPattern(btype, typepattern): + #assert(left_paren == '') + tokens[1] = btype + text_after + sys.stdout.write('@'.join(tokens) + '\n') + + elif ((len(tokens) >= 2) and + (tokens[0].find('angle_coeff') == 0) and + #does this token contain '*' or '?' + HasWildcard(tokens[1]) and + (tokens[1][0:1] != '{')): + left_paren, typepattern, text_after = ExtractVarName(tokens[1]) + for antype in angle_types: + if MatchesPattern(antype, typepattern): + #assert(left_paren == '') + tokens[1] = antype + text_after + sys.stdout.write('@'.join(tokens) + '\n') + + elif ((len(tokens) >= 2) and + (tokens[0].find('dihedral_coeff') == 0) and + #does this token contain '*' or '?' + HasWildcard(tokens[1]) and + (tokens[1][0:1] != '{')): #(don't pattern match * in {}) + left_paren, typepattern, text_after = ExtractVarName(tokens[1]) + for dtype in dihedral_types: + if MatchesPattern(dtype, typepattern): + #assert(left_paren == '') + tokens[1] = dtype + text_after + sys.stdout.write('@'.join(tokens) + '\n') + + elif ((len(tokens) >= 2) and + (tokens[0].find('improper_coeff') == 0) and + #does this token contain '*' or '?' + HasWildcard(tokens[1]) and + (tokens[1][0:1] != '{')): #(don't pattern match * in {}) + left_paren, typepattern, text_after = ExtractVarName(tokens[1]) + for itype in improper_types: + if MatchesPattern(itype, typepattern): + #assert(left_paren == '') + tokens[1] = itype + text_after + sys.stdout.write('@'.join(tokens) + '\n') + + #elif ((len(tokens) >= 3) and + # (tokens[0].find('pair_coeff') == 0) and + # (HasWildcard(tokens[1]) or HasWildcard(tokens[2]))): + elif ((len(tokens) >= 2) and + (tokens[0].find('pair_coeff') == 0)): + # First deal with cases with only one @variable, such as: + # pair_coeff @atom:A* * ... + # pair_coeff * @atom:A* ... + # (We don't deal with cases like "* *" because LAMMPS interprets + # these in a special way: manybody pair_styles use "* *") + if len(tokens) == 2: + if tokens[0].rstrip()[-1:] == '*': + tokens[0] = tokens[0].rstrip()[:-1] + tokens.insert(1, '/atom:* ') + else: + ic = tokens[1].find(' * ') + tokens.append('/atom:* '+tokens[1][ic+3:]) + tokens[1] = tokens[1][:ic]+' ' + + assert(len(tokens) >= 3) + left_paren1,typepattern1,text_after1=ExtractVarName(tokens[1]) + + # Then deal with cases like this: + # pair_coeff @{/atom:r1}*@{/atom:r3} @{/atom:r4}*@{/atom:r6} + # In this case we should be using ' ' as the delimeter, not '@' + # to separate the two arguments from eachother, since + # @{/atom:r1}*@{/atom:r3} is the first argument, and + # @{/atom:r4}*@{/atom:r6} is the second argument + + # Check: Were there any whitespace characters in the text + # separating token[1] from token[2]? + if ((left_paren1 == '{') and + (len(SplitQuotedString(text_after1)) == 1)): + # If not, then tokens[1] and tokens[2] are both part of + # the 1st argument. + tokens[1] = tokens[1]+'@'+tokens[2] + left_paren1 = '' + text_after1 = '' + typepattern1 = tokens[1] + del tokens[2] + + left_paren2,typepattern2,text_after2=ExtractVarName(tokens[2]) + # Check: Were there any whitespace characters in the text + # separating token[2] from what follows? + if ((len(tokens) > 3) and + (len(SplitQuotedString(text_after2)) == 1)): + # If not, then tokens[2] and tokens[3] are both part of + # the 2nd argument. + tokens[2] = tokens[2]+'@'+tokens[3] + left_paren2 = '' + text_after2 = '' + typepattern2 = tokens[2] + del tokens[3] + if (HasWildcard(tokens[1]) and + (tokens[1][0:1] != '{')): #(don't pattern match * in {}) + atom_types1 = atom_types + else: + atom_types1 = set([typepattern1]) + if (HasWildcard(tokens[2]) and + (tokens[2][0:1] != '{')): #(don't pattern match * in {}) + atom_types2 = atom_types + else: + atom_types2 = set([typepattern2]) + for atype1 in atom_types1: + #sys.stderr.write('atype1 = \"'+str(atype1)+'\"\n') + if MatchesPattern(atype1, typepattern1): + #assert(left_paren1 == '') + tokens[1] = left_paren1 + atype1 + text_after1 + for atype2 in atom_types2: + #sys.stderr.write(' atype2 = \"'+str(atype2)+'\"\n') + if MatchesPattern(atype2, typepattern2): + #assert(left_paren2 == '') + tokens[2] = left_paren2 + atype2 + text_after2 + sys.stdout.write('@'.join(tokens) + '\n') + else: + sys.stdout.write(line_orig) + + except (ValueError, InputError) as err: + sys.stderr.write('\n' + str(err) + '\n') + sys.exit(-1) + + return + +if __name__ == '__main__': + main() diff --git a/tools/moltemplate/moltemplate/postprocess_input_script.py b/tools/moltemplate/moltemplate/postprocess_input_script.py index b23f4e955f..f237502e57 100755 --- a/tools/moltemplate/moltemplate/postprocess_input_script.py +++ b/tools/moltemplate/moltemplate/postprocess_input_script.py @@ -1,4 +1,8 @@ #!/usr/bin/env python +# Author: Andrew Jewett (jewett.aij at g mail) +# License: 3-clause BSD License (See LICENSE.TXT) +# Copyright (c) 2017, California Institute of Technology +# All rights reserved. """ Reorder the integer arguments to the commands in a LAMMPS input diff --git a/tools/moltemplate/moltemplate/raw2data.py b/tools/moltemplate/moltemplate/raw2data.py index 8f029ee018..b39208a33f 100755 --- a/tools/moltemplate/moltemplate/raw2data.py +++ b/tools/moltemplate/moltemplate/raw2data.py @@ -1,17 +1,21 @@ #!/usr/bin/env python # -*- coding: utf-8 -*- +import sys, io + try: from .dump2data import * -except: + from .extract_lammps_data import lammps_data_sections +except (ImportError, SystemError, ValueError): # not installed as a package from dump2data import * + from extract_lammps_data import lammps_data_sections g_program_name = 'raw2data.py' g_date_str = '2016-12-21' g_version_str = 'v0.44.0' -####### Main Code Below: ####### + ####### Main Code Below: ####### def main(): sys.stderr.write(g_program_name + ' ' + g_version_str + ' ' + g_date_str) sys.stderr.write('\n') @@ -21,12 +25,64 @@ def main(): misc_settings = MiscSettings() misc_settings.multi = False + # First process any arguments which are specific to "raw2data.py" + # (and remove them before passing them to dump2data.ParseArgs()) + sort_data_file_by_atom_id = False + argv = [arg for arg in sys.argv] + i = 1 + while i < len(argv): + if argv[i].lower() == '-ignore-atom-id': + sort_data_file_by_atom_id = True + del argv[i:i+1] + if argv[i].lower() == '-sort': + sort_data_file_by_atom_id = False + del argv[i:i+1] + else: + i += 1 + #(perhaps later I'll add some additional argumets) + warning_strings = [] - ParseArgs(sys.argv, + ParseArgs(argv, misc_settings, data_settings, warning_strings) + frame_atom_order = [] + + # The atoms in the "Atoms" section of the data file might be out + # of order. Extract the text from that section, and figure out the + # atom-ID assigned to each atom (number in the first column). + # Then assign the these atom-ID numbers to entries in the + # coordinates list (frame_coords) in the same order. We want the + # lines of text in the coordinate file to pasted to the end of + # the lines of text in the "Atoms" section of the data file + # in the same order, regardless of the atom-ID numbers in that file. + # Counterintuitively, the only way to do that is to assign the same + # atom-ID numbers to the coordinate list in frame_coords". So we + # have to extract those numbers from the data file. + in_atoms_section = False + num_blank_lines = 0 + for line in data_settings.contents: + ic = line.find('#') + line = line[:ic] #(this also removes the newline character) + tokens = line.strip().split() + if line.strip() == 'Atoms': + in_atoms_section = True + elif line.strip() in lammps_data_sections: + in_atoms_section = False + elif in_atoms_section: + if len(tokens) > 0: + if sort_data_file_by_atom_id: + atomid = tokens[0] + frame_atom_order.append(atomid) + #sys.stderr.write('atomid=\"'+str(atomid)+'\"\n') + else: + frame_atom_order.append(str(len(frame_atom_order)+1)) + else: + num_blank_lines += 1 + if num_blank_lines > 1: + in_atoms_section = False + frame_coords = defaultdict(list) frame_coords_ixiyiz = defaultdict(list) frame_vects = defaultdict(list) @@ -48,8 +104,8 @@ def main(): finished_reading_frame = False read_last_frame = False - #in_coord_file = open('tmp_atom_coords.dat','r') in_coord_file = sys.stdin + #in_coord_file = open('tmp_atom_coords.dat','r') read_last_frame = False while True: @@ -61,11 +117,13 @@ def main(): if line == '': # if EOF break + #frame_vects = defaultdict(list) frame_coords = defaultdict(list) while line.strip() != '': n_crds = len(frame_coords) #sys.stdout.write("n_crds="+str(n_crds)+": \""+line.strip()+"\"\n") - frame_coords[str(n_crds + 1)] = line.split() + frame_coords[frame_atom_order[n_crds]] = line.split() + #frame_vects[frame_atom_order[n_crds]] = ['0.0','0.0','0.0'] line = in_coord_file.readline() # Check to see if there are any blank lines at this location in the file @@ -91,6 +149,7 @@ def main(): None, misc_settings, data_settings, + None, frame_natoms, frame_coords, frame_coords_ixiyiz, diff --git a/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh b/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh index e5375674ae..5ffce30739 100755 --- a/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh +++ b/tools/moltemplate/moltemplate/scripts/cleanup_moltemplate.sh @@ -1,3 +1,5 @@ +#!/usr/bin/env bash + # cleanup_moltemplate.sh # This script attempts to remove irrelevant information from LAMMPS # input scripts and data files (such as extra, unneeded atom types @@ -71,16 +73,29 @@ moltemplate.sh system.lt # This will create: "system.data" "system.in.init" "system.in.settings." - # That's it. The new "system.data" and system.in.* files should + # That's it. The new "system.data" and system.in.settings files should # be ready to run in LAMMPS. + # Special case: "set" commands + # Typically "set type" or "set atom" commands are used to assign atom charge + # If there is a "system.in.charges" file, then it contains these commands + # however the atom type numbers will be wrong, so we must rewrite it. + # Replace it with the corresponding commands from the system.in.settings + # (whose atom type numbers are correct) + if [ -f "../system.in.charges" ]; then + awk '{ if ((NF >= 5) && ($1 == "set") && ($4 == "charge")) print $0}' \ + < system.in.settings > system.in.charges + # There is no need to remove these lines from "system.in.settings", + # (because there's no harm to invoke the "set" command twice) + # ...but if you want to do that, try using a command similar to: + #sed '/set type/,+1 d' < system.in.settings > system.in.settings.tmp + #mv -f system.in.settings.tmp system.in.settings + fi + + # Now move the system.data and system.in.* files to their original location: mv -f system.data system.in.* ../ cd ../ - grep "set type" system.in.settings > system.in.charges - # now remove these lines from system.in.settings - sed '/set type/,+1 d' < system.in.settings > system.in.settings.tmp - mv -f system.in.settings.tmp system.in.settings # Finally, delete all of the temporary files we generated rm -rf new_lt_file_TMP diff --git a/tools/moltemplate/moltemplate/scripts/emoltemplate.sh b/tools/moltemplate/moltemplate/scripts/emoltemplate.sh index eaba9c4960..e72d2d9e29 100755 --- a/tools/moltemplate/moltemplate/scripts/emoltemplate.sh +++ b/tools/moltemplate/moltemplate/scripts/emoltemplate.sh @@ -10,8 +10,8 @@ # All rights reserved. G_PROGRAM_NAME="emoltemplate.sh" -G_VERSION="1.0.5" -G_DATE="2017-2-01" +G_VERSION="1.1.0" +G_DATE="2018-6-26" echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2 echo "" >&2 @@ -37,7 +37,6 @@ PY_SCR_DIR=`dirname "$0"` if [ ! -s "${PY_SCR_DIR}/ttree.py" ]; then PY_SCR_DIR="$PY_SCR_DIR/.." fi -MOLTEMPLATE_SCRIPT_DIR="$SCRIPT_DIR/../moltemplate/src" MSG_BAD_INSTALL=$(cat < "${data_atoms}.template.minimal"; then exit 4 @@ -599,7 +598,7 @@ if [ -s "${data_bond_list}.template" ]; then echo "Looking up bond types according to atom type" >&2 #-- Generate a file containing bondid bondtype atomid1 atomid2 -- - if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/bonds_by_type.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/bonds_by_type.py" \ -atom-style "id type" \ -atoms "${data_atoms}.template.minimal" \ -bond-list "${data_bond_list}.template.minimal" \ @@ -641,7 +640,7 @@ if [ -s "${data_bond_list}.template" ]; then ## The next 2 lines extract the variable names from data_new.template.tmp ## and instert them into the appropriate place in ttree_assignments.txt ## (renumbering the relevant variable-assignments to avoid clashes). - #if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \ + #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \ # '/bond' gen_bonds.template.tmp \ # < ttree_assignments.txt \ # > ttree_assignments.tmp; then @@ -659,7 +658,7 @@ if [ -s "${data_bond_list}.template" ]; then # names present in the .template file. (We want to convert the file from # a .template format into an ordinary (numeric) LAMMPS data-section format.) - if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/ttree_render.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \ ttree_assignments.txt \ < "${data_bonds}.template" \ > "$data_bonds"; then @@ -695,10 +694,10 @@ for FILE in "$data_angles_by_type"*.template; do SUBGRAPH_SCRIPT="nbody_Angles.py" else echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2 - #if [ ! -s "${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then + #if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then # echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2 # echo " It should be located in this directory:\n" >&2 - # echo " ${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/\n" >&2 + # echo " ${PY_SCR_DIR}/nbody_alt_symmetry/\n" >&2 # exit 4 #fi fi @@ -708,7 +707,7 @@ for FILE in "$data_angles_by_type"*.template; do # The first step is to strip out the espresso-specific junk from each # section so we end up with a simple multi-column file containing only # the symbols we care about (which identify atom ids, atom and bond types) - if ! $PYTHON_COMMAND "${SCRIPT_DIR}/extract_espresso_atom_types.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \ < "${data_atoms}.template" \ > "${data_atoms}.template.minimal"; then exit 4 @@ -721,7 +720,7 @@ for FILE in "$data_angles_by_type"*.template; do < "${data_bonds}.template" \ > "${data_bonds}.template.minimal" - if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_by_type.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \ -subgraph "${SUBGRAPH_SCRIPT}" \ -section "Angles" \ -sectionbytype "Angles By Type" \ @@ -767,7 +766,7 @@ for FILE in "$data_angles_by_type"*.template; do ## The next 2 lines extract the variable names from data_new.template.tmp ## and instert them into the appropriate place in ttree_assignments.txt ## (renumbering the relevant variable-assignments to avoid clashes). - #if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \ + #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \ # '/angle' gen_angles.template.tmp \ # < ttree_assignments.txt \ # > ttree_assignments.tmp; then @@ -781,7 +780,7 @@ for FILE in "$data_angles_by_type"*.template; do # names present in the .template file. (We want to convert the file from # a .template format into an ordinary (numeric) LAMMPS data-section format) - if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/ttree_render.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \ ttree_assignments.txt \ < "$data_angles.template" \ > "$data_angles"; then @@ -815,10 +814,10 @@ for FILE in "$data_dihedrals_by_type"*.template; do SUBGRAPH_SCRIPT="nbody_Dihedrals.py" else echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2 - #if [ ! -s "${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then + #if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then # echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2 # echo " It should be located in this directory:\n" >&2 - # echo " ${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/\n" >&2 + # echo " ${PY_SCR_DIR}/nbody_alt_symmetry/\n" >&2 # exit 4 #fi fi @@ -828,7 +827,7 @@ for FILE in "$data_dihedrals_by_type"*.template; do # The first step is to strip out the espresso-specific junk from each # section so we end up with a simple multi-column file containing only # the symbols we care about (which identify atom ids, atom and bond types) - if ! $PYTHON_COMMAND "${SCRIPT_DIR}/extract_espresso_atom_types.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \ < "${data_atoms}.template" \ > "${data_atoms}.template.minimal"; then exit 4 @@ -841,7 +840,7 @@ for FILE in "$data_dihedrals_by_type"*.template; do < "${data_bonds}.template" \ > "${data_bonds}.template.minimal" - if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_by_type.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \ -subgraph "${SUBGRAPH_SCRIPT}" \ -section "Dihedrals" \ -sectionbytype "Dihedrals By Type" \ @@ -887,7 +886,7 @@ for FILE in "$data_dihedrals_by_type"*.template; do ## The next 2 lines extract the variable names from data_new.template.tmp ## and instert them into the appropriate place in ttree_assignments.txt ## (renumbering the relevant variable-assignments to avoid clashes). - #if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \ + #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \ # '/dihedral' gen_dihedrals.template.tmp \ # < ttree_assignments.txt \ # > ttree_assignments.tmp; then @@ -901,7 +900,7 @@ for FILE in "$data_dihedrals_by_type"*.template; do # names present in the .template file. (We want to convert the file from # a .template format into an ordinary (numeric) LAMMPS data-section format) - if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/ttree_render.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \ ttree_assignments.txt \ < "$data_dihedrals.template" \ > "$data_dihedrals"; then @@ -938,10 +937,10 @@ for FILE in "$data_impropers_by_type"*.template; do SUBGRAPH_SCRIPT="nbody_Impropers.py" else echo "(using the rules in \"$SUBGRAPH_SCRIPT\")" >&2 - #if [ ! -s "${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then + #if [ ! -s "${PY_SCR_DIR}/nbody_alt_symmetry/$SUBGRAPH_SCRIPT" ]; then # echo "Error: File \"$SUBGRAPH_SCRIPT\" not found.\n" >&2 # echo " It should be located in this directory:\n" >&2 - # echo " ${MOLTEMPLATE_SCRIPT_DIR}/nbody_alt_symmetry/\n" >&2 + # echo " ${PY_SCR_DIR}/nbody_alt_symmetry/\n" >&2 # exit 4 #fi fi @@ -951,7 +950,7 @@ for FILE in "$data_impropers_by_type"*.template; do # The first step is to strip out the espresso-specific junk from each # section so we end up with a simple multi-column file containing only # the symbols we care about (which identify atom ids, atom and bond types) - if ! $PYTHON_COMMAND "${SCRIPT_DIR}/extract_espresso_atom_types.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/extract_espresso_atom_types.py" \ < "${data_atoms}.template" \ > "${data_atoms}.template.minimal"; then exit 4 @@ -964,7 +963,7 @@ for FILE in "$data_impropers_by_type"*.template; do < "${data_bonds}.template" \ > "${data_bonds}.template.minimal" - if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_by_type.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \ -subgraph "${SUBGRAPH_SCRIPT}" \ -section "Impropers" \ -sectionbytype "Impropers By Type" \ @@ -1012,7 +1011,7 @@ for FILE in "$data_impropers_by_type"*.template; do ## The next 2 lines extract the variable names from data_new.template.tmp ## and instert them into the appropriate place in ttree_assignments.txt ## (renumbering the relevant variable-assignments to avoid clashes). - #if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/nbody_fix_ttree_assignments.py" \ + #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_fix_ttree_assignments.py" \ # '/improper' gen_impropers.template.tmp \ # < ttree_assignments.txt \ # > ttree_assignments.tmp; then @@ -1026,7 +1025,7 @@ for FILE in "$data_impropers_by_type"*.template; do # names present in the .template file. (We want to convert the file from # a .template format into an ordinary (numeric) LAMMPS data-section format) - if ! $PYTHON_COMMAND "${MOLTEMPLATE_SCRIPT_DIR}/ttree_render.py" \ + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \ ttree_assignments.txt \ < "$data_impropers.template" \ > "$data_impropers"; then @@ -1216,7 +1215,6 @@ if [ -s "$data_atoms" ]; then cat "$data_atoms" >> "$OUT_FILE_TCL" fi - if [ -s "$tmp_atom_coords" ]; then rm -f "$OUT_FILE_COORDS" awk 'BEGIN{natom=0} {if (NF>=3) {print "part " natom " pos " $1 " " $2 " " $3; natom++}}' < "$tmp_atom_coords" >> "$OUT_FILE_TCL" diff --git a/tools/moltemplate/moltemplate/scripts/moltemplate.sh b/tools/moltemplate/moltemplate/scripts/moltemplate.sh index 870ab9c8cc..5e7fd2321c 100755 --- a/tools/moltemplate/moltemplate/scripts/moltemplate.sh +++ b/tools/moltemplate/moltemplate/scripts/moltemplate.sh @@ -3,15 +3,14 @@ # # Author: Andrew Jewett (jewett.aij at g mail) # http://www.moltemplate.org -# http://jensenlab.caltech.edu # http://www.chem.ucsb.edu/~sheagroup # License: 3-clause BSD License (See LICENSE.txt) # Copyright (c) 2012, Regents of the University of California # All rights reserved. G_PROGRAM_NAME="moltemplate.sh" -G_VERSION="2.3.7" -G_DATE="2017-8-22" +G_VERSION="2.8.6" +G_DATE="2018-6-27" echo "${G_PROGRAM_NAME} v${G_VERSION} ${G_DATE}" >&2 echo "" >&2 @@ -223,6 +222,7 @@ $data_bonds_by_type* ${data_angles_by_type}* ${data_dihedrals_by_type}* ${data_impropers_by_type}* +$data_charge_by_bond $in_init $in_settings EOF @@ -395,6 +395,20 @@ while [ "$i" -lt "$ARGC" ]; do # Disable syntax checking by undefining LTTREE_CHECK_COMMAND unset LTTREE_CHECK_COMMAND unset LTTREE_POSTPROCESS_COMMAND + elif [ "$A" = "-allow-wildcards" ]; then + # Disable syntax checking by undefining LTTREE_CHECK_COMMAND + if [ -z "$LTTREE_CHECK_ARGS" ]; then + LTTREE_CHECK_ARGS="\"$A\"" + else + LTTREE_CHECK_ARGS="${LTTREE_CHECK_ARGS} \"$A\"" + fi + elif [ "$A" = "-forbid-wildcards" ]; then + # Disable syntax checking by undefining LTTREE_CHECK_COMMAND + if [ -z "$LTTREE_CHECK_ARGS" ]; then + LTTREE_CHECK_ARGS="\"$A\"" + else + LTTREE_CHECK_ARGS="${LTTREE_CHECK_ARGS} \"$A\"" + fi elif [ "$A" = "-checkff" ]; then # Disable syntax checking by undefining LTTREE_CHECK_COMMAND CHECKFF="$A" @@ -529,11 +543,23 @@ while [ "$i" -lt "$ARGC" ]; do fi #echo " (extracting coordinates from \"$PDB_FILE\")" >&2 if grep -q '^ATOM \|^HETATM' "$PDB_FILE"; then + # Extract the coordinates from the PDB file: + + # COMMENTING OUT ("pdbsort.py") + # I used to sort the PDB file by (ChainID,SeqNum,InsertCode) + # and then extract the coordinates from the file. + # This turned out to be inconvenient for users. Instead + # just read the coordinates in the order they appear in the file. + # OLD CODE: # Extract the coords from the "ATOM" records in the PDB file - if ! $PYTHON_COMMAND "${PY_SCR_DIR}/pdbsort.py" < "$PDB_FILE" \ - | awk '/^ATOM |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' > "$tmp_atom_coords"; then - ERR_INTERNAL - fi + #if ! $PYTHON_COMMAND "${PY_SCR_DIR}/pdbsort.py" < "$PDB_FILE" \ + # | awk '/^ATOM |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' > "$tmp_atom_coords"; then + # ERR_INTERNAL + #fi + # NEW CODE (USE THIS INSTEAD): + awk '/^ATOM |^HETATM/{print substr($0,31,8)" "substr($0,39,8)" "substr($0,47,8)}' \ + < "$PDB_FILE" \ + > "$tmp_atom_coords" else echo "$SYNTAX_MSG" >&2 echo "-----------------------" >&2 @@ -681,6 +707,7 @@ fi + OUT_FILE_INPUT_SCRIPT="${OUT_FILE_BASE}.in" OUT_FILE_INIT="${OUT_FILE_BASE}.in.init" OUT_FILE_SETTINGS="${OUT_FILE_BASE}.in.settings" @@ -701,16 +728,14 @@ rm -f "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_INIT" "$OUT_FILE_SETTINGS" "$OUT_FILE_ - # If checking is not disabled, then first check for common spelling errors. if [ -n "$LTTREE_CHECK_COMMAND" ]; then - if ! eval $LTTREE_CHECK_COMMAND $TTREE_ARGS; then + if ! eval $LTTREE_CHECK_COMMAND $TTREE_ARGS $LTTREE_CHECK_ARGS; then exit 1 fi fi - # --- Run ttree. --- # # 3, 2, 1, ... @@ -926,11 +951,12 @@ fi - +FILE_angles_by_type1="" +FILE_angles_by_type2="" #for FILE in "$data_angles_by_type"*.template; do IFS_BACKUP="$IFS" IFS=$(echo -en "\n\b") -for FILE in `ls -v "$data_angles_by_type"*.template`; do +for FILE in `ls -v "$data_angles_by_type"*.template 2> /dev/null`; do if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then break; # This handles with the special cases that occur when @@ -964,6 +990,9 @@ for FILE in `ls -v "$data_angles_by_type"*.template`; do # fi fi + FILE_angles_by_type2="$FILE_angles_by_type1" + FILE_angles_by_type1="$FILE" + #-- Generate a file containing the list of interactions on separate lines -- if ! $PYTHON_COMMAND "${PY_SCR_DIR}/nbody_by_type.py" \ -subgraph "${SUBGRAPH_SCRIPT}" \ @@ -1033,7 +1062,7 @@ FILE_dihedrals_by_type2="" #for FILE in "$data_dihedrals_by_type"*.template; do IFS_BACKUP="$IFS" IFS=$(echo -en "\n\b") -for FILE in `ls -v "$data_dihedrals_by_type"*.template`; do +for FILE in `ls -v "$data_dihedrals_by_type"*.template 2> /dev/null`; do if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then break; # This handles with the special cases that occur when @@ -1067,7 +1096,7 @@ for FILE in `ls -v "$data_dihedrals_by_type"*.template`; do # fi fi - FILE_dihedrals_by_type2="$FILE_impropers_by_type1" + FILE_dihedrals_by_type2="$FILE_dihedrals_by_type1" FILE_dihedrals_by_type1="$FILE" #-- Generate a file containing the list of interactions on separate lines -- @@ -1138,7 +1167,7 @@ FILE_impropers_by_type2="" #for FILE in "$data_impropers_by_type"*.template; do IFS_BACKUP="$IFS" IFS=$(echo -en "\n\b") -for FILE in `ls -v "$data_impropers_by_type"*.template`; do +for FILE in `ls -v "$data_impropers_by_type"*.template 2> /dev/null`; do if [ ! -s "$FILE" ] || [ ! -s "$data_bonds" ]; then break; # This handles with the special cases that occur when @@ -1238,6 +1267,39 @@ IFS="$IFS_BACKUP" +# Deal with wildcard characters ('*', '?') in "_coeff" commands +# appearing in any LAMMPS input scripts generated by moltemplate. +# Replace them with explicit variable names. Do this before rendering +#if [ -s "${in_settings}.template" ]; then +echo "expanding wildcards in \"_coeff\" commands" >&2 +#ls "${in_prefix}"*.template 2> /dev/null | while read file_name; do +for file_name in "${in_prefix}"*.template; do + + # invoking "postprocess_coeffs.py" can be very slow, so only do it if the + # file contains both _coeff commands and wildcards *,? on the same line: + if ! awk '{if (match($1,/'_coeff/') && match($0,/'[*,?]/')) exit 1}' < "$file_name"; then + + echo "expanding wildcards in \"_coeff\" commands in \"$file_name\"" >&2 + if ! eval $PYTHON_COMMAND "${PY_SCR_DIR}/postprocess_coeffs.py" ttree_assignments.txt < "$file_name" > "${file_name}.tmp"; then + ERR_INTERNAL + fi + + mv -f "${file_name}.tmp" "$file_name" + # Now reassign integers to these variables + bn=`basename "$file_name" .template` + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/ttree_render.py" \ + ttree_assignments.txt \ + < "$file_name" \ + > "$bn"; then + exit 6 + fi + fi +done +#fi + + + + if [ -n "$LTTREE_POSTPROCESS_COMMAND" ]; then echo "" >&2 @@ -1335,9 +1397,34 @@ if [ -s "${data_angles}" ]; then ERR_INTERNAL fi mv -f "${data_angles}.tmp" "${data_angles}" + + if [ ! -z $FILE_angles_by_type2 ]; then + MSG_MULTIPLE_ANGLE_RULES=$(cat <&2 + fi fi + + if [ -s "${data_dihedrals}" ]; then SUBGRAPH_SCRIPT="nbody_Dihedrals.py" if [ -n "$SUBGRAPH_SCRIPT_DIHEDRALS" ]; then @@ -1460,7 +1547,6 @@ fi - # ------------------ Charge By Bond ---------------------- # Assign atom partial charges according to who they are bonded to @@ -1508,7 +1594,6 @@ fi - # ------------------------------------------------------- rm -f "$OUT_FILE_DATA" @@ -1528,6 +1613,9 @@ NIMPROPERS="0" if [ -s "${data_atoms}" ]; then NATOMS=`awk 'END{print NR}' < "${data_atoms}"` fi +if [ -s "${data_ellipsoids}" ]; then + NELLIPSOIDS=`awk 'END{print NR}' < "${data_ellipsoids}"` +fi if [ -s "${data_bonds}" ]; then NBONDS=`awk 'END{print NR}' < "${data_bonds}"` fi @@ -1545,6 +1633,9 @@ fi echo "LAMMPS Description" > "$OUT_FILE_DATA" echo "" >> "$OUT_FILE_DATA" echo " $NATOMS atoms" >> "$OUT_FILE_DATA" +if [ -n "$NELLIPSOIDS" ]; then + echo " $NATOMS ellipsoids" >> "$OUT_FILE_DATA" +fi if [ -n "$NBONDS" ]; then echo " $NBONDS bonds" >> "$OUT_FILE_DATA" fi @@ -1716,6 +1807,9 @@ fi echo "" >> "$OUT_FILE_DATA" + + + if [ -s "$data_masses" ]; then echo "Masses" >> "$OUT_FILE_DATA" echo "" >> "$OUT_FILE_DATA" @@ -1746,6 +1840,7 @@ if [ -n "$PAIR_COEFFS_IN_DATA" ]; then fi + if [ -s "$data_bond_coeffs" ]; then echo "Bond Coeffs" >> "$OUT_FILE_DATA" echo "" >> "$OUT_FILE_DATA" @@ -1992,7 +2087,7 @@ if [ -s "$tmp_atom_coords" ]; then # Copy the coordinates in $tmp_atom_coords into $OUT_FILE_DATA rm -f "$OUT_FILE_COORDS" - if ! eval $PYTHON_COMMAND "${PY_SCR_DIR}/raw2data.py" $ATOM_STYLE_ARG "$OUT_FILE_DATA" < "$tmp_atom_coords" > "$OUT_FILE_COORDS"; then + if ! eval $PYTHON_COMMAND "${PY_SCR_DIR}/raw2data.py -ignore-atom-id " $ATOM_STYLE_ARG "$OUT_FILE_DATA" < "$tmp_atom_coords" > "$OUT_FILE_COORDS"; then ERR_INTERNAL fi mv -f "$OUT_FILE_COORDS" "$OUT_FILE_DATA" @@ -2022,6 +2117,7 @@ fi + # ############## CLEAN UP ################ # A lot of files have been created along the way. @@ -2058,11 +2154,13 @@ IFS=$OIFS + # ############## DEAL WITH CUSTOM NON-STANDARD SECTIONS ################ # N_data_prefix=`expr length "$data_prefix"` <-- not posix compliant. AVOID N_data_prefix=${#data_prefix} #<-- works even if $data_prefix contains spaces +#for file_name in "${data_prefix}"*; do ls "${data_prefix}"* 2> /dev/null | while read file_name; do #If using bash: #SECTION_NAME="${file_name:$N_data_prefix}" @@ -2080,6 +2178,7 @@ ls "${data_prefix}"* 2> /dev/null | while read file_name; do mv -f "$file_name" output_ttree/ done + if [ -e "$data_prefix_no_space" ]; then echo "" >> "$OUT_FILE_DATA" @@ -2098,33 +2197,37 @@ if [ -e "$OUT_FILE_DATA" ]; then fi + + + #N_in_prefix=`expr length "$in_prefix"` <-- not posix compliant. AVOID. N_in_prefix=${#in_prefix} #<-- works even if $in_prefix contains spaces +#for file_name in "${in_prefix}"*; do ls "${in_prefix}"* 2> /dev/null | while read file_name; do #If using bash: #SECTION_NAME="${file_name:$N_in_prefix}" #If using sh: #SECTION_NAME=`expr substr "$file_name" $(($N_in_prefix+1)) 1000000` <-- not posix compliant. AVOID SECTION_NAME=`echo "" | awk "END{print substr(\"$file_name\",$((N_in_prefix+1)),1000000)}"` - FILE_SUFFIX=`echo "$SECTION_NAME" | awk '{print tolower($0)}'` + #FILE_SUFFIX=`echo "$SECTION_NAME" | awk '{print tolower($0)}'` + FILE_SUFFIX=`echo "$SECTION_NAME" | awk '{print tolower($0)}'|sed 's/ /./g'` # Create a new section in the lammps input script # matching the portion of the name of # the file after the in_prefix. - echo "" >> $OUT_FILE_INPUT_SCRIPT + echo "" >> "$OUT_FILE_INPUT_SCRIPT" echo "# ----------------- $SECTION_NAME Section -----------------" >> $OUT_FILE_INPUT_SCRIPT - cp -f "$file_name" ${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX} + cp -f "$file_name" "${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}" - echo "" >> $OUT_FILE_INPUT_SCRIPT + echo "" >> "$OUT_FILE_INPUT_SCRIPT" echo "include \"${OUT_FILE_INPUT_SCRIPT}.${FILE_SUFFIX}\"" >> $OUT_FILE_INPUT_SCRIPT - echo "" >> $OUT_FILE_INPUT_SCRIPT - + echo "" >> "$OUT_FILE_INPUT_SCRIPT" mv -f "$file_name" output_ttree/ done if [ -e "$in_prefix_no_space" ]; then - echo "" >> $OUT_FILE_INPUT_SCRIPT - cat "$in_prefix_no_space" >> $OUT_FILE_INPUT_SCRIPT - echo "" >> $OUT_FILE_INPUT_SCRIPT + echo "" >> "$OUT_FILE_INPUT_SCRIPT" + cat "$in_prefix_no_space" >> "$OUT_FILE_INPUT_SCRIPT" + echo "" >> "$OUT_FILE_INPUT_SCRIPT" mv -f "$in_prefix_no_space" output_ttree/ fi @@ -2145,6 +2248,7 @@ for file_name in "$OUT_FILE_INIT" "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_SETTINGS"; ERR_INTERNAL fi echo "" >&2 + mv -f "$file_name.tmp" "$file_name" #cat "$file_name" >> input_scripts_so_far.tmp #dos2unix < "$file_name" >> input_scripts_so_far.tmp @@ -2174,13 +2278,24 @@ for file_name in "$OUT_FILE_INIT" "$OUT_FILE_INPUT_SCRIPT" "$OUT_FILE_SETTINGS"; done -ls "${in_prefix}"* 2> /dev/null | while read file_name; do +# Process any custom input script files created by the user afterwards +#ls "${OUT_FILE_INPUT_SCRIPT}"* 2> /dev/null | while read file_name; do +for file_name in "${OUT_FILE_INPUT_SCRIPT}."*; do + if [ "$file_name" = "$OUT_FILE_INIT" ] || [ $file_name = "$OUT_FILE_INPUT_SCRIPT" ] || [ $file_name = "$OUT_FILE_SETTINGS" ]; then + continue + fi + if [[ "$file_name" == *.tmp ]]; then + continue + fi + if [[ "$file_name" == *.template ]]; then + continue + fi echo "postprocessing file \"$file_name\"" >&2 - if ! $PYTHON_COMMAND "${PY_SCR_DIR}/postprocess_input_script.py" input_scripts_so_far.tmp < "$file_name" > "$file_name".tmp; then + if ! $PYTHON_COMMAND "${PY_SCR_DIR}/postprocess_input_script.py" input_scripts_so_far.tmp < "$file_name" > "$file_name.tmp"; then ERR_INTERNAL fi echo "" >&2 - mv "$file_name".tmp "$file_name" + mv "$file_name.tmp" "$file_name" cat "$file_name" >> input_scripts_so_far.tmp done @@ -2188,6 +2303,7 @@ rm -f input_scripts_so_far.tmp + # ############ Optional: Add a fake run section as an example ############ diff --git a/tools/moltemplate/moltemplate/ttree.py b/tools/moltemplate/moltemplate/ttree.py index a68ada9f75..89777f3bdc 100755 --- a/tools/moltemplate/moltemplate/ttree.py +++ b/tools/moltemplate/moltemplate/ttree.py @@ -1,6 +1,6 @@ #!/usr/bin/env python -# Authors: Andrew Jewett (jewett.aij at g mail) +# Author: Andrew Jewett (jewett.aij at g mail) # http://www.moltemplate.org # http://www.chem.ucsb.edu/~sheagroup # License: 3-clause BSD License (See LICENSE.TXT) @@ -64,10 +64,10 @@ except NameError: # in words or tokens parsed by TtreeShlex. Otherwise it is identical to shlex. try: from .ttree_lex import TtreeShlex, SplitQuotedString, EscCharStrToChar, \ - SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, HasWildCard, \ + SafelyEncodeString, RemoveOuterQuotes, MaxLenStr, HasWildcard, \ InputError, ErrorLeader, OSrcLoc, TextBlock, VarRef, VarBinding, \ TemplateLexer -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from ttree_lex import * @@ -1519,7 +1519,7 @@ def DescrToCatLeafNodes(descr_str, elif (create_missing_nodes and ((i_last_ptkn == len(leaf_ptkns) - 1) or - HasWildCard('/'.join(leaf_ptkns)))): + HasWildcard('/'.join(leaf_ptkns)))): # elif (create_missing_nodes and # (i_last_ptkn == len(leaf_ptkns)-1)): @@ -1951,9 +1951,9 @@ class StaticObj(object): break if ((cmd_token == 'write') or - (cmd_token == 'write_once') or - (cmd_token == 'create_var') or - (cmd_token == 'replace')): + (cmd_token == 'write_once') or + (cmd_token == 'create_var') or + (cmd_token == 'replace')): open_paren = lex.get_token() #print('Parse(): open_paren=\"'+open_paren+'\"') @@ -1980,7 +1980,14 @@ class StaticObj(object): tmpl_filename = None # This means: define the template without attaching # a file name to it. (IE., don't write the contents - # of what's enclosed in the curly brackets { } to a file.) + # of what's enclosed in the curly brackets { } to a file. + # Why? + # "create_var" commands are implemented as "write() {...}" + # commands (containing one or more variables) which + # never get written to a file or the terminal. Parsing + # the contents of the curly brackets defines the variables + # inside in the same way as parsing the text inside an + # ordinary "write() {...}" command. if (cmd_token == 'replace'): tmpl_filename = "ttree_replacements.txt" @@ -4259,7 +4266,7 @@ def AutoAssignVals(cat_node, # category counter without incrementing it. var_binding.value = str(cat.counter.query()) - elif HasWildCard(var_binding.full_name): + elif HasWildcard(var_binding.full_name): # -- The wildcard hack --- # Variables containing * or ? characters in their names # are not allowed. These are not variables, but patterns @@ -4634,7 +4641,7 @@ def WriteVarBindingsFile(node): # Now omit variables whos names contain "*" or "?" # (these are actually not variables, but wildcard patterns) - if not HasWildCard(var_binding.full_name): + if not HasWildcard(var_binding.full_name): if len(var_binding.refs) > 0: usage_example = ' #' +\ ErrorLeader(var_binding.refs[0].srcloc.infile, diff --git a/tools/moltemplate/moltemplate/ttree_lex.py b/tools/moltemplate/moltemplate/ttree_lex.py index e29d4bc35b..e93ca5bbd2 100644 --- a/tools/moltemplate/moltemplate/ttree_lex.py +++ b/tools/moltemplate/moltemplate/ttree_lex.py @@ -1,6 +1,7 @@ # -*- coding: iso-8859-1 -*- - +### -*- coding: utf-8 -*- # Author: Andrew Jewett (jewett.aij at g mail) +# http://www.moltemplate.org # http://www.chem.ucsb.edu/~sheagroup # License: 3-clause BSD License (See LICENSE.TXT) # Copyright (c) 2012, Regents of the University of California @@ -43,7 +44,8 @@ __all__ = ["TtreeShlex", "SafelyEncodeString", "RemoveOuterQuotes", "MaxLenStr", - "HasWildCard", + "HasWildcard", + "MatchesPattern", #"IsRegex", "InputError", "ErrorLeader", @@ -93,6 +95,10 @@ class TtreeShlex(object): self.commenters = '#' self.wordchars = ('abcdfeghijklmnopqrstuvwxyz' 'ABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789_') + #if self.posix: + # self.wordchars += ('ßàáâãäåæçèéêëìíîïðñòóôõöøùúûüýþÿ' + # 'ÀÁÂÃÄÅÆÇÈÉÊËÌÍÎÏÐÑÒÓÔÕÖØÙÚÛÜÝÞ') + if self.posix: self.wordchars += ('��������������������������������' '������������������������������') @@ -650,7 +656,7 @@ def MaxLenStr(s1, s2): # """ # return (len(pat)>=2) and (pat[0]=='/') and (pat[-1] == '/') -def HasWildCard(pat): +def HasWildcard(pat): """ Returns true if a string (pat) contains a '*' or '?' character. @@ -658,7 +664,7 @@ def HasWildCard(pat): return (pat.find('*') != -1) or (pat.find('?') != -1) -# def HasWildCard(pat): +# def HasWildcard(pat): # """ # Returns true if a string (pat) contains a non-backslash-protected # * or ? character. @@ -693,7 +699,7 @@ def MatchesPattern(s, pattern): # return False # new code: # uses precompiled regular expressions (See "pattern.search" below) - if HasWildCard(pattern): + if HasWildcard(pattern): if not fnmatch.fnmatchcase(s, pattern): return False elif s != pattern: @@ -1194,7 +1200,10 @@ def SplitTemplate(ltmpl, delim, delete_blanks=False): token_ltmpl = [] i = 0 while i < len(ltmpl): + entry = ltmpl[i] + #sys.stderr.write('ltmpl['+str(i)+'] = '+str(entry)+'\n') + if isinstance(entry, TextBlock): # if hasattr(entry, 'text'): prev_src_loc = entry.srcloc diff --git a/tools/moltemplate/moltemplate/ttree_matrix_stack.py b/tools/moltemplate/moltemplate/ttree_matrix_stack.py index 9c45fdc480..ba69cf7de7 100644 --- a/tools/moltemplate/moltemplate/ttree_matrix_stack.py +++ b/tools/moltemplate/moltemplate/ttree_matrix_stack.py @@ -1,4 +1,5 @@ # Author: Andrew Jewett (jewett.aij@gmail.com) +# http://www.moltemplate.org # http://www.chem.ucsb.edu/~sheagroup # License: 3-clause BSD License (See LICENSE.TXT) # Copyright (c) 2012, Regents of the University of California @@ -8,12 +9,19 @@ import random, math from collections import deque from array import array +#try: +# from StringIO import StringIO +#except ImportError: +# from io import StringIO + try: from .ttree_lex import InputError, ErrorLeader, OSrcLoc -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from ttree_lex import InputError, ErrorLeader, OSrcLoc + + def MultMat(dest, A, B): """ Multiply two matrices together. Store result in "dest". @@ -27,6 +35,21 @@ def MultMat(dest, A, B): for k in range(0, K): dest[i][j] += A[i][k] * B[k][j] +def Transpose(M): + return [ [M[j][i] for j in range(0, len(M))] + for i in range(0, len(M[0])) ] + + +def TransposeInPlace(M): + N = len(M) + for i in range(0, N): + for j in range(0, i): + M_ij = M[i][j] + M_ji = M[j][i] + M[i][j] = M_ji + M[j][i] = M_ij + + def MatToStr(M): strs = [] @@ -381,6 +404,51 @@ class AffineStack(object): AffineCompose(Mtmp, moveCentBack, Mdest) CopyMat(Mdest, Mtmp) + elif ((transform_str.find('quat(') == 0) or + (transform_str.find('quatT(') == 0)): + i_paren_close = transform_str.find(')') + if i_paren_close == -1: + i_paren_close = len(transform_str) + args = transform_str[5:i_paren_close].split(',') + center_v = None + if (len(args) == 7): + center_v = [float(args[4]), float(args[5]), float(args[6])] + elif (len(args) != 4): + raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n' + ' Invalid command: \"' + transform_str + '\"\n' + ' This command requires either 4 or 7 numerical arguments. Either:\n' + ' rot(angle, axisX, axisY, axiZ) or \n' + ' rot(angle, axisX, axisY, axiZ, centerX, centerY, centerZ)') + M[0][3] = 0.0 # RotMatAXYZ() only modifies 3x3 submatrix of M + M[1][3] = 0.0 # The remaining final column must be zeroed by hand + M[2][3] = 0.0 + q = (float(args[0]), + float(args[1]), + float(args[2]), + float(args[3])) + Quaternion2Matrix(q, M) + if (transform_str.find('quatT(') == 0): + TransposeInPlace(M) + if (center_v == None): + AffineCompose(Mtmp, M, Mdest) + CopyMat(Mdest, Mtmp) + else: + # Move "center_v" to the origin + moveCentToOrig = [[1.0, 0.0, 0.0, -center_v[0]], + [0.0, 1.0, 0.0, -center_v[1]], + [0.0, 0.0, 1.0, -center_v[2]]] + AffineCompose(Mtmp, moveCentToOrig, Mdest) + CopyMat(Mdest, Mtmp) + # Rotate the coordinates (relative to the origin) + AffineCompose(Mtmp, M, Mdest) # M is the rotation matrix + CopyMat(Mdest, Mtmp) + # Move the origin back to center_v + moveCentBack = [[1.0, 0.0, 0.0, center_v[0]], + [0.0, 1.0, 0.0, center_v[1]], + [0.0, 0.0, 1.0, center_v[2]]] + AffineCompose(Mtmp, moveCentBack, Mdest) + CopyMat(Mdest, Mtmp) + # # elif transform_str.find('rotcm(') == 0: # # assert(xcm != None) # # i_paren_close = transform_str.find(')') @@ -585,6 +653,34 @@ class AffineStack(object): # # AffineCompose(Mtmp, moveCmBack, Mdest) # # CopyMat(Mdest, Mtmp) + #elif transform_str.find('read_xyz(') == 0: + # i_paren_close = transform_str.find(')') + # if i_paren_close == -1: + # i_paren_close = len(transform_str) + # args = transform_str[4:i_paren_close].split(',') + # if (len(args) != 1): + # raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n' + # ' Invalid command: \"' + transform_str + '\"\n' + # ' This command expects the name of a file in XYZ format.\n') + # file_name = args[0] + # if (not file_name in coord_files): + # f = open(file_name, 'r') + # f.close() + # f.readline() # skip the first 2 lines + # f.readline() # of an .xyz file (header) + # for line in f: + # tokens = line.split() + # if (len(tokens) != 3) and (len(tokens) != 0): + # raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n' + # ' Invalid command: \"' + transform_str + '\"\n' + # ' This command expects the name of a file in XYZ format.\n') + # crds.append((float(tokens[0]), + # float(tokens[1]), + # float(tokens[2])) + # self.coord_files[file_name] = crds + # else: + # crds = self.coord_files[file_name] + else: raise InputError('Error near ' + ErrorLeader(src_loc.infile, src_loc.lineno) + ':\n' ' Unknown transformation command: \"' + transform_str + '\"\n') @@ -601,6 +697,7 @@ class MultiAffineStack(object): self.stacks = None self.M = None self.error_if_substack_empty = False + self.coord_files = {} self.Clear() def Clear(self): @@ -610,6 +707,7 @@ class MultiAffineStack(object): self.stacks = deque([]) self.M = self.tot_stack.M self.error_if_substack_empty = False + self.coord_files = {} def _Update(self): self.tot_stack.Clear() @@ -793,6 +891,70 @@ def RotMatAXYZ(dest, angle, axis_x, axis_y, axis_z): # RotMatAXYZ(r, 90.0, 0.0, 0.0, 1.0) +def Quaternion2Matrix(q, M): + "convert a quaternion (q) to a 3x3 rotation matrix (M)""" + + M[0][0] = (q[0]*q[0])-(q[1]*q[1])-(q[2]*q[2])+(q[3]*q[3]) + M[1][1] = -(q[0]*q[0])+(q[1]*q[1])-(q[2]*q[2])+(q[3]*q[3]) + M[2][2] = -(q[0]*q[0])-(q[1]*q[1])+(q[2]*q[2])+(q[3]*q[3]) + M[0][1] = 2*(q[0]*q[1] - q[2]*q[3]); + M[1][0] = 2*(q[0]*q[1] + q[2]*q[3]); + M[1][2] = 2*(q[1]*q[2] - q[0]*q[3]); + M[2][1] = 2*(q[1]*q[2] + q[0]*q[3]); + M[0][2] = 2*(q[0]*q[2] + q[1]*q[3]); + M[2][0] = 2*(q[0]*q[2] - q[1]*q[3]); + + + +def Matrix2Quaternion(M, q): + """convert a 3x3 rotation matrix (M) to a quaternion (q) + http://www.euclideanspace.com/maths/geometry/rotations/conversions/matrixToQuaternion/ + """ + tr = M[0][0] + M[1][1] + M[2][2] + if tr > 0: + S = math.sqrt(tr+1.0) * 2 # S=4*qw + qw = 0.25 * S + qx = (M[2][1] - M[1][2]) / S + qy = (M[0][2] - M[2][0]) / S + qz = (M[1][0] - M[0][1]) / S + elif (M[0][0] > M[1][1]) and (M[0][0] > M[2][2]): + S = math.sqrt(1.0 + M[0][0] - M[1][1] - M[2][2]) * 2 # S=4*qx + qw = (M[2][1] - M[1][2]) / S + qx = 0.25 * S + qy = (M[0][1] + M[1][0]) / S + qz = (M[0][2] + M[2][0]) / S + elif (M[1][1] > M[2][2]): + S = math.sqrt(1.0 + M[1][1] - M[0][0] - M[2][2]) * 2 # S=4*qy + qw = (M[0][2] - M[2][0]) / S + qx = (M[0][1] + M[1][0]) / S + qy = 0.25 * S + qz = (M[1][2] + M[2][1]) / S + else: + S = math.sqrt(1.0 + M[2][2] - M[0][0] - M[1][1]) * 2 # S=4*qz + qw = (M[1][0] - M[0][1]) / S + qx = (M[0][2] + M[2][0]) / S + qy = (M[1][2] + M[2][1]) / S + qz = 0.25 * S + q[0] = qw + q[1] = qx + q[2] = qy + q[3] = qz + + +def MultQuat(dest, q1, q2): + """ multiply 2 quaternions and store the result in "qdest" + (q1[0] + i*q1[1] + j*q1[2] + k*q1[3]) + * + (q2[0] + i*q2[1] + j*q3[2] + k*q3[3]) + https://en.wikipedia.org/wiki/Quaternion#Hamilton_product + """ + dest[0] = q1[0]*q2[0] - q1[1]*q2[1] - q1[2]*q2[2] - q1[3]*q2[3] + dest[1] = q1[0]*q2[1] + q1[1]*q2[0] + q1[2]*q2[3] - q1[3]*q2[2] + dest[2] = q1[0]*q2[2] - q1[1]*q2[3] + q1[2]*q2[0] + q1[3]*q2[1] + dest[3] = q1[0]*q2[3] + q1[1]*q2[2] - q1[2]*q2[1] + q1[3]*q2[0] + + + def CrossProd(dest, A, B): dest[0] = (A[1] * B[2] - B[1] * A[2]) dest[1] = (A[2] * B[0] - B[2] * A[0]) diff --git a/tools/moltemplate/moltemplate/ttree_render.py b/tools/moltemplate/moltemplate/ttree_render.py index f59a04aeb5..15b26a2e70 100755 --- a/tools/moltemplate/moltemplate/ttree_render.py +++ b/tools/moltemplate/moltemplate/ttree_render.py @@ -21,7 +21,7 @@ import gc try: from .ttree import ExtractFormattingCommands from .ttree_lex import SplitQuotedString, InputError, TemplateLexer -except (SystemError, ValueError): +except (ImportError, SystemError, ValueError): # not installed as a package from ttree import ExtractFormattingCommands from ttree_lex import SplitQuotedString, InputError, TemplateLexer @@ -31,11 +31,14 @@ g_filename = __file__.split('/')[-1] g_module_name = g_filename if g_filename.rfind('.py') != -1: g_module_name = g_filename[:g_filename.rfind('.py')] -g_date_str = '2016-12-21' -g_version_str = '0.2.0' +g_date_str = '2017-11-04' +g_version_str = '0.2.2' g_program_name = g_filename #sys.stderr.write(g_program_name+' v'+g_version_str+' '+g_date_str+' ') + + + def main(): try: if (len(sys.argv) != 2): @@ -79,21 +82,43 @@ def main(): assert(isinstance(entry, str)) if ((len(entry) > 1) and (entry[0] in lex.var_delim)): + + if ((len(entry) >= 3) and + (entry[1] == '{') and + (entry[-1] == '}')): + entry = entry[0] + entry[2:-1] + if '.' in entry: ic = entry.find('.') var_name = entry[:ic] var_suffix = entry[ic:] + if not var_suffix[0:7] in ('.ljust(', '.rjust('): + var_name = entry + var_suffix = '' else: var_name = entry var_suffix = '' - var_name = entry if var_name not in assignments: - raise(InputError('Error(' + g_program_name + ')' - #' at '+ErrorLeader(var_ref.src_loc.infile, - # var_ref.src_loc.lineno)+ - ' unknown variable:\n' - ' \"' + var_name + '\"\n')) + #COMMENTING OUT: + #raise(InputError('Error(' + g_program_name + ')' + # #' at '+ErrorLeader(var_ref.src_loc.infile, + # # var_ref.src_loc.lineno)+ + # ' unknown variable:\n' + # ' \"' + var_name + '\"\n')) + # ...actually don't raise an error message: + # Actually there are some legitimate reaons this could occur. + # Some users want to put LAMMPS-style variables in the + # write_once() {...} text blocks in their moltemplate files. + # Variables in both LAMMPS and moltemplate contain $ characters, + # and this script gets confused. Better to just ignore it + # when this happens instead of printing an error message. + # Just leave the text alone and print the variable name. + # + # Do this by substituting the variable's name as it's value: + + var_value = var_name + else: var_value = assignments[var_name] diff --git a/tools/moltemplate/setup.py b/tools/moltemplate/setup.py index 30e835de0c..925850a49e 100644 --- a/tools/moltemplate/setup.py +++ b/tools/moltemplate/setup.py @@ -4,7 +4,12 @@ setup( name='moltemplate', - packages=['moltemplate', 'moltemplate/nbody_alt_symmetry'], + packages=['moltemplate', + 'moltemplate.nbody_alt_symmetry'], + + package_dir={'moltemplate': 'moltemplate'}, #.py files are in "moltemplate/" + + package_data={'moltemplate': ['force_fields/*.lt']}, #.lt files are in "moltemplate/force_fields/" description='A general cross-platform text-based molecule builder for LAMMPS', @@ -14,9 +19,9 @@ setup( url='https://github.com/jewettaij/moltemplate', - download_url='https://github.com/jewettaij/moltemplate/archive/v2.3.7.zip', + download_url='https://github.com/jewettaij/moltemplate/archive/v2.8.6.zip', - version='2.3.7', + version='2.8.6', keywords=['simulation', 'LAMMPS', 'molecule editor', 'molecule builder', 'ESPResSo'], @@ -32,7 +37,13 @@ setup( 'License :: OSI Approved :: BSD License', 'Operating System :: MacOS :: MacOS X', 'Operating System :: POSIX :: Linux', - 'Operating System :: Microsoft :: Windows'], + 'Operating System :: Microsoft :: Windows', + 'Programming Language :: Python', + 'Programming Language :: Unix Shell', + 'Topic :: Scientific/Engineering :: Chemistry', + 'Topic :: Scientific/Engineering :: Physics', + 'Topic :: Multimedia :: Graphics :: 3D Modeling', + 'Intended Audience :: Science/Research'], scripts=['moltemplate/scripts/moltemplate.sh', 'moltemplate/scripts/cleanup_moltemplate.sh', @@ -58,13 +69,13 @@ setup( 'nbody_reorder_atoms.py=moltemplate.nbody_reorder_atoms:main', 'pdbsort.py=moltemplate.pdbsort:main', 'postprocess_input_script.py=moltemplate.postprocess_input_script:main', + 'postprocess_coeffs.py=moltemplate.postprocess_coeffs:main', 'raw2data.py=moltemplate.raw2data:main', 'remove_duplicate_atoms.py=moltemplate.remove_duplicate_atoms:main', 'remove_duplicates_nbody.py=moltemplate.remove_duplicates_nbody:main', 'renumber_DATA_first_column.py=moltemplate.renumber_DATA_first_column:main']}, - package_data={'moltemplate': ['force_fields/*.lt']}, - # install_requires=['numpy', 'scipy', 'biopython'], + # install_requires=['numpy', 'scipy'], setup_requires=['pytest-runner'], tests_require=['pytest'], zip_safe=True, From 0df8587c18f30633fea7c95522f807f447ccd059 Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Thu, 28 Jun 2018 11:13:51 -0600 Subject: [PATCH 152/158] cmake: make GPU_ARCH free form --- cmake/CMakeLists.txt | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 3cc25ac861..e4eccb978e 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -704,8 +704,7 @@ if(PKG_GPU) endif() option(CUDPP_OPT "Enable CUDPP_OPT" ON) - set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture") - set_property(CACHE GPU_ARCH PROPERTY STRINGS sm_10 sm_20 sm_30 sm_60) + set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM architecture (e.g. sm_60)") file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/*.cu) list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) From 4d629872d82e2ee5bc80015fa0cbc2dc85becc97 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 28 Jun 2018 14:05:25 -0400 Subject: [PATCH 153/158] CMake preset docs wording --- cmake/README.md | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/cmake/README.md b/cmake/README.md index 462afcacb2..5419063f6d 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -162,12 +162,13 @@ file, there is another way of defining "presets" to compile LAMMPS in a certain way. A preset is a regular CMake script file that can use constructs such as -variables, lists and for-loops to manipulate configuration options. Options -must be set with the `CACHE` and `FORCE` flag to ensure they are considered. +variables, lists and for-loops to manipulate configuration options and create +an [*initial cache*](https://cmake.org/cmake/help/v3.12/manual/cmake.1.html). +Options must be set with the `CACHE` and `FORCE` flag to ensure they are +considered even during a second cmake run. -Such a file can then be passed to cmake via the `-C` flag to initialize the -cache. Several examples of such presets can be found in the `cmake/presets` -folder. +Such a file can then be passed to cmake via the `-C` flag. Several examples of +presets can be found in the `cmake/presets` folder. ```bash # build LAMMPS with all "standard" packages which don't use libraries and enable GPU package From 206d349d5ba002845d7604499c873ead6127fce9 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 28 Jun 2018 14:16:56 -0400 Subject: [PATCH 154/158] Simplify DetectBuildSystemConflict CMake utility --- cmake/Modules/StyleHeaderUtils.cmake | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index 2def9ebc88..ea3bea3b51 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -154,13 +154,9 @@ function(GenerateStyleHeaders output_path) endfunction(GenerateStyleHeaders) function(DetectBuildSystemConflict lammps_src_dir) - math(EXPR N "${ARGC}-1") - - if(N GREATER 0) - math(EXPR ARG_END "${ARGC}-1") - - foreach(IDX RANGE 1 ${ARG_END}) - list(GET ARGV ${IDX} SRC_FILE) + if(ARGC GREATER 1) + list(REMOVE_AT ARGV 0) + foreach(SRC_FILE ${ARGV}) get_filename_component(FILENAME ${SRC_FILE} NAME) if(EXISTS ${lammps_src_dir}/${FILENAME}) message(FATAL_ERROR "\n########################################################################\n" From e0dc53ab3f3cf6fc40edaad25987402ffdfcf039 Mon Sep 17 00:00:00 2001 From: Richard Berger Date: Thu, 28 Jun 2018 14:22:37 -0400 Subject: [PATCH 155/158] Simplify CreateStyleHeader CMake utility --- cmake/Modules/StyleHeaderUtils.cmake | 10 +++------- 1 file changed, 3 insertions(+), 7 deletions(-) diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index ea3bea3b51..29ea372597 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -45,14 +45,10 @@ function(FindStyleHeadersExt path style_class extension headers sources) endfunction(FindStyleHeadersExt) function(CreateStyleHeader path filename) - math(EXPR N "${ARGC}-2") - set(temp "") - if(N GREATER 0) - math(EXPR ARG_END "${ARGC}-1") - - foreach(IDX RANGE 2 ${ARG_END}) - list(GET ARGV ${IDX} FNAME) + if(ARGC GREATER 2) + list(REMOVE_AT ARGV 0 1) + foreach(FNAME ${ARGV}) get_filename_component(FNAME ${FNAME} NAME) set(temp "${temp}#include \"${FNAME}\"\n") endforeach() From 946bca82c5893715c2313ebaf6996c7db63b4bee Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Jun 2018 00:56:35 -0400 Subject: [PATCH 156/158] add options to support GNU gcc sanitizers --- cmake/CMakeLists.txt | 23 +++++++++++++++++++---- 1 file changed, 19 insertions(+), 4 deletions(-) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 122521d2f6..5d2c27a65c 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -11,7 +11,7 @@ get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE) -#To not conflict with old Makefile build system, we build everything here +# To avoid conflicts with the conventional Makefile build system, we build everything here file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/*.cpp) file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) @@ -52,9 +52,24 @@ if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") endif() -option(ENABLE_COVERAGE "Enable code coverage" OFF) -if(ENABLE_COVERAGE) - set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage") +# GNU compiler features +if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") + option(ENABLE_COVERAGE "Enable code coverage" OFF) + if(ENABLE_COVERAGE) + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage") + endif() + option(ENABLE_SANITIZE_ADDRESS "Enable address sanitizer" OFF) + if(ENABLE_SANITIZE_ADDRESS) + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=address") + endif() + option(ENABLE_SANITIZE_UNDEFINED "Enable undefined behavior sanitizer" OFF) + if(ENABLE_SANITIZE_UNDEFINED) + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=undefined") + endif() + option(ENABLE_SANITIZE_THREAD "Enable thread sanitizer" OFF) + if(ENABLE_SANITIZE_THREAD) + set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=thread") + endif() endif() ######################################################################## From ad4720ef00d20a04ae5bc4f069fd87e9d4e4455f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 29 Jun 2018 01:00:20 -0400 Subject: [PATCH 157/158] make various compiler instrumentation flags "advanced" options --- cmake/CMakeLists.txt | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 5d2c27a65c..f9acc29dfa 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -55,18 +55,22 @@ endif() # GNU compiler features if (${CMAKE_CXX_COMPILER_ID} STREQUAL "GNU") option(ENABLE_COVERAGE "Enable code coverage" OFF) + mark_as_advanced(ENABLE_COVERAGE) if(ENABLE_COVERAGE) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} --coverage") endif() option(ENABLE_SANITIZE_ADDRESS "Enable address sanitizer" OFF) + mark_as_advanced(ENABLE_SANITIZE_ADDRESS) if(ENABLE_SANITIZE_ADDRESS) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=address") endif() option(ENABLE_SANITIZE_UNDEFINED "Enable undefined behavior sanitizer" OFF) + mark_as_advanced(ENABLE_SANITIZE_UNDEFINED) if(ENABLE_SANITIZE_UNDEFINED) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=undefined") endif() option(ENABLE_SANITIZE_THREAD "Enable thread sanitizer" OFF) + mark_as_advanced(ENABLE_SANITIZE_THREAD) if(ENABLE_SANITIZE_THREAD) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fsanitize=thread") endif() From ec99b0957ce216967bc931c208e0988d4ace4501 Mon Sep 17 00:00:00 2001 From: "Steven J. Plimpton" Date: Fri, 29 Jun 2018 08:06:51 -0600 Subject: [PATCH 158/158] new ARM makefiles, also some doc tweaks --- doc/src/Section_howto.txt | 1 - doc/src/atom_style.txt | 2 +- doc/src/fix_rigid.txt | 24 ++-- .../Makefile.aarch64_arm_openmpi_armpl | 121 ++++++++++++++++++ .../Makefile.aarch64_arm_serial_armpl | 120 +++++++++++++++++ .../Makefile.aarch64_g++_openmpi_armpl | 121 ++++++++++++++++++ .../Makefile.aarch64_g++_serial_armpl | 120 +++++++++++++++++ src/dump_custom.cpp | 2 +- 8 files changed, 495 insertions(+), 16 deletions(-) create mode 100644 src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl create mode 100644 src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl create mode 100644 src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl create mode 100644 src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl diff --git a/doc/src/Section_howto.txt b/doc/src/Section_howto.txt index 9e6e9f8665..7d1b82f4f6 100644 --- a/doc/src/Section_howto.txt +++ b/doc/src/Section_howto.txt @@ -2954,7 +2954,6 @@ property/atom"_compute_property_atom.html. It enables to output all the per atom magnetic quantities. Typically, the orientation of a given magnetic spin, or the magnetic force acting on this spin. - :line :line diff --git a/doc/src/atom_style.txt b/doc/src/atom_style.txt index 7ad4e1a88a..5421e467aa 100644 --- a/doc/src/atom_style.txt +++ b/doc/src/atom_style.txt @@ -15,7 +15,7 @@ atom_style style args :pre style = {angle} or {atomic} or {body} or {bond} or {charge} or {dipole} or \ {dpd} or {edpd} or {mdpd} or {tdpd} or {electron} or {ellipsoid} or \ {full} or {line} or {meso} or {molecular} or {peri} or {smd} or \ - {sphere} or {tri} or {template} or {hybrid} or {spin} :ulb,l + {sphere} or {spin} or {tri} or {template} or {hybrid} :ulb,l args = none for any style except the following {body} args = bstyle bstyle-args bstyle = style of body particles diff --git a/doc/src/fix_rigid.txt b/doc/src/fix_rigid.txt index ec7ed4f2b1..8d803ac6da 100644 --- a/doc/src/fix_rigid.txt +++ b/doc/src/fix_rigid.txt @@ -241,19 +241,17 @@ molecule ID = 0) surrounding rigid bodies, this may not be what you want. Thus you should be careful to use a fix group that only includes atoms you want to be part of rigid bodies. -Bodystyle {custom} is similar to bodystyle {molecule}, however some -custom properties are used to group atoms into rigid bodies. The -special case for molecule/body ID = 0 is not available. Possible -custom properties are an integer property associated with atoms through -"fix property/atom"_fix_property_atom.html or an atom style variable -or an atomfile style variable. For the latter two, the variable value -will be rounded to an integer and then rigid bodies defined from -those values. - -For bodystyle {group}, each of the listed groups is treated as a -separate rigid body. Only atoms that are also in the fix group are -included in each rigid body. This option is only allowed for the -{rigid} styles. +Bodystyle {custom} is similar to bodystyle {molecule} except that it +is more flexible in using other per-atom properties to define the sets +of atoms that form rigid bodies. An integer vector defined by the +"fix property/atom"_fix_property_atom.txt command can be used. Or an +"atom-style or atomfile-style variable"_variable.html can be used; the +floating-point value produced by the variable is rounded to an +integer. As with bondstyle {molecule}, each set of atoms in the fix +groups with the same integer value is treated as a different rigid +body. Since fix property/atom vectors and atom-style variables +produce values for all atoms, you should be careful to use a fix group +that only includes atoms you want to be part of rigid bodies. NOTE: To compute the initial center-of-mass position and other properties of each rigid body, the image flags for each atom in the diff --git a/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl b/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl new file mode 100644 index 0000000000..0f5087618b --- /dev/null +++ b/src/MAKE/MACHINES/Makefile.aarch64_arm_openmpi_armpl @@ -0,0 +1,121 @@ +# g++_openmpi = OpenMPI with compiler set to GNU g++ + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +#export OMPI_CXX = armclang++ +CC = mpicxx +CCFLAGS = -O3 -mcpu=native +SHFLAGS = -fPIC +DEPFLAGS = -M + +LINK = mpicxx +LINKFLAGS = -g -O +LIB = +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 2.2 (step 4) of manual + +LMP_INC = -DLAMMPS_GZIP + +# MPI library +# see discussion in Section 2.2 (step 5) of manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 +MPI_PATH = +MPI_LIB = + +# FFT library +# see discussion in Section 2.2 (step 6) of manaul +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = -DFFT_FFTW +FFT_PATH = -L$(ARMPL_LIBRARIES) +FFT_LIB = -larmpl_lp64 + +# JPEG and/or PNG library +# see discussion in Section 2.2 (step 7) of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) + $(SIZE) $(EXE) + +# Library targets + +lib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) + +shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + +# Compilation rules + +%.o:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +%.d:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ + +%.o:%.cu $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl b/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl new file mode 100644 index 0000000000..c303a97e17 --- /dev/null +++ b/src/MAKE/MACHINES/Makefile.aarch64_arm_serial_armpl @@ -0,0 +1,120 @@ +# arm_serial = Arm armclang compiler, no MPI + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CC = armclang++ +CCFLAGS = -O3 -mcpu=native +SHFLAGS = -fPIC +DEPFLAGS = -M + +LINK = armclang++ +LINKFLAGS = -g -O +LIB = +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 2.2 (step 4) of manual + +LMP_INC = -DLAMMPS_GZIP + +# MPI library +# see discussion in Section 2.2 (step 5) of manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = -I../STUBS +MPI_PATH = -L../STUBS +MPI_LIB = -lmpi_stubs + +# FFT library +# see discussion in Section 2.2 (step 6) of manaul +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = -DFFT_FFTW +FFT_PATH = -L$(ARMPL_LIBRARIES) +FFT_LIB = -larmpl_lp64 + +# JPEG and/or PNG library +# see discussion in Section 2.2 (step 7) of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) + $(SIZE) $(EXE) + +# Library targets + +lib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) + +shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + +# Compilation rules + +%.o:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +%.d:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ + +%.o:%.cu $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl b/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl new file mode 100644 index 0000000000..b3cc1f48a3 --- /dev/null +++ b/src/MAKE/MACHINES/Makefile.aarch64_g++_openmpi_armpl @@ -0,0 +1,121 @@ +# g++_openmpi = OpenMPI with compiler set to GNU g++ + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +export OMPI_CXX = g++ +CC = mpicxx +CCFLAGS = -O3 -march=native -mcpu=native +SHFLAGS = -fPIC +DEPFLAGS = -M + +LINK = mpicxx +LINKFLAGS = -O +LIB = +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 2.2 (step 4) of manual + +LMP_INC = -DLAMMPS_GZIP + +# MPI library +# see discussion in Section 2.2 (step 5) of manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1 +MPI_PATH = +MPI_LIB = + +# FFT library +# see discussion in Section 2.2 (step 6) of manaul +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = -DFFT_FFTW +FFT_PATH = -L$(ARMPL_LIBRARIES) +FFT_LIB = -larmpl_lp64 + +# JPEG and/or PNG library +# see discussion in Section 2.2 (step 7) of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) + $(SIZE) $(EXE) + +# Library targets + +lib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) + +shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + +# Compilation rules + +%.o:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +%.d:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ + +%.o:%.cu $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl b/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl new file mode 100644 index 0000000000..45c0bb162b --- /dev/null +++ b/src/MAKE/MACHINES/Makefile.aarch64_g++_serial_armpl @@ -0,0 +1,120 @@ +# g++_serial = GNU g++ compiler, no MPI + +SHELL = /bin/sh + +# --------------------------------------------------------------------- +# compiler/linker settings +# specify flags and libraries needed for your compiler + +CC = g++ +CCFLAGS = -O3 -march=native -mcpu=native +SHFLAGS = -fPIC +DEPFLAGS = -M + +LINK = g++ +LINKFLAGS = -O +LIB = +SIZE = size + +ARCHIVE = ar +ARFLAGS = -rc +SHLIBFLAGS = -shared + +# --------------------------------------------------------------------- +# LAMMPS-specific settings, all OPTIONAL +# specify settings for LAMMPS features you will use +# if you change any -D setting, do full re-compile after "make clean" + +# LAMMPS ifdef settings +# see possible settings in Section 2.2 (step 4) of manual + +LMP_INC = -DLAMMPS_GZIP + +# MPI library +# see discussion in Section 2.2 (step 5) of manual +# MPI wrapper compiler/linker can provide this info +# can point to dummy MPI library in src/STUBS as in Makefile.serial +# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts +# INC = path for mpi.h, MPI compiler settings +# PATH = path for MPI library +# LIB = name of MPI library + +MPI_INC = -I../STUBS +MPI_PATH = -L../STUBS +MPI_LIB = -lmpi_stubs + +# FFT library +# see discussion in Section 2.2 (step 6) of manaul +# can be left blank to use provided KISS FFT library +# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings +# PATH = path for FFT library +# LIB = name of FFT library + +FFT_INC = -DFFT_FFTW +FFT_PATH = -L$(ARMPL_LIBRARIES) +FFT_LIB = -larmpl_lp64 + +# JPEG and/or PNG library +# see discussion in Section 2.2 (step 7) of manual +# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC +# INC = path(s) for jpeglib.h and/or png.h +# PATH = path(s) for JPEG library and/or PNG library +# LIB = name(s) of JPEG library and/or PNG library + +JPG_INC = +JPG_PATH = +JPG_LIB = + +# --------------------------------------------------------------------- +# build rules and dependencies +# do not edit this section + +include Makefile.package.settings +include Makefile.package + +EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC) +EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH) +EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB) +EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS) +EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS) + +# Path to src files + +vpath %.cpp .. +vpath %.h .. + +# Link target + +$(EXE): $(OBJ) $(EXTRA_LINK_DEPENDS) + $(LINK) $(LINKFLAGS) $(EXTRA_PATH) $(OBJ) $(EXTRA_LIB) $(LIB) -o $(EXE) + $(SIZE) $(EXE) + +# Library targets + +lib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(ARCHIVE) $(ARFLAGS) $(EXE) $(OBJ) + +shlib: $(OBJ) $(EXTRA_LINK_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o $(EXE) \ + $(OBJ) $(EXTRA_LIB) $(LIB) + +# Compilation rules + +%.o:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +%.d:%.cpp $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(EXTRA_INC) $(DEPFLAGS) $< > $@ + +%.o:%.cu $(EXTRA_CPP_DEPENDS) + $(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $< + +# Individual dependencies + +depend : fastdep.exe $(SRC) + @./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1 + +fastdep.exe: ../DEPEND/fastdep.c + cc -O -o $@ $< + +sinclude .depend diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp index af2e34b022..4c3950c099 100644 --- a/src/dump_custom.cpp +++ b/src/dump_custom.cpp @@ -244,7 +244,7 @@ DumpCustom::~DumpCustom() for (int i = 1; i <= ntypes; i++) delete [] typenames[i]; delete [] typenames; - if(vformat) { + if (vformat) { for (int i = 0; i < size_one; i++) delete [] vformat[i]; delete [] vformat; }

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I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} + pbc box -shiftcenterrel {-0.05 -0.05 -0.05} -width 0.9 -style tubes + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/images/after_pressure_equilibration_LR.jpg new file mode 100644 index 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z+~1K*5)F~gY~!3i$C8>a$-_b3Kne~PCIoyfVE$6Rmp?2V0)by~y39<{Ja`r0q+n>2 zSPCk7)deM?Fu?^o$eB>I(z^C`gP_2_B{aX<=DkBrN6{A)+?gP**R5;tLoy0Wl<^50 z*e8;5n8F%59i%j=(gwKlKVnbKojIwWdhcj3Hee{XSxUHR(sz_MSO=+Wf_Pp>d-$J~wox6I$e3Qpq=^Jf?C6s;Z38=vA>IcZ}s zXK2!Mb%7}MG>HUyqR`lrUE+ liquid transition to complete. +# We will also slowly decrease the pressure to 1 bar. + +unfix fxnpt +fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 + +timestep 1.0 +run 100000 + +write_data system_after_eq3_npt.data + diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt new file mode 100644 index 0000000000..ea3ac42167 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/butane/run.in.nvt @@ -0,0 +1,45 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# 2) You must equilibrate the system beforehand using "run.in.npt". +# This will create the file "system_after_npt.data" which this file reads. +# (Note: I have not verified that this equilibration protocol works well.) + +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + + +# Read the coordinates generated by an earlier NPT simulation + +read_data system_after_eq3_npt.data + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings +include system.in.charges + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + + +timestep 1.0 +dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz +fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 +thermo_style custom step temp pe etotal epair ebond eangle edihed +thermo 100 +thermo_modify norm yes + +run 50000 + +write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt new file mode 100644 index 0000000000..5ffefbc7f3 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README.txt @@ -0,0 +1,42 @@ +This example is a simple simulation of many long alkane chains (hexadecane) in a +box near the boiling point at atmospheric pressure. Please read "WARNING.TXT". + +NOTE: This particular example uses the COMPASS force-field + However, moltemplate is not limited to COMPASS. + +1) Create the "system.data", "system.in.init", and "system.in.settings" +files which LAMMPS will read by running: + +moltemplate.sh system.lt + + +2) Run LAMMPS in this order: + +lmp_mpi -i run.in.npt # running the simulation at constant pressure +lmp_mpi -i run.in.nvt # running the simulation at constant temperature + +(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) + +---- Details ---- + +The "Hexadecane" molecule, as well as the "CH2", and "CH3" monomers it contains +use the COMPASS force-field. This means that when we define these molecules, +we only specify the atom names, bond list, and coordinates. +We do not have to list the atom charges, angles, dihedrals, or impropers. +The rules for creating atomic charge and angle topology are contained in +the "compass_published.lt" file created by step 3) above. The "ch2group.lt", +"ch3group.lt", and "hexadecane.lt" files all refer to "compass_published.lt", +(as well as the "COMPASS" force-field object which it defines). Excerpt: + +import "compass_published.lt" +CH2 inherits COMPASS { ... +CH3 inherits COMPASS { ... +Hexadecane inherits COMPASS { ... + +Alternatively, you can manually define a list of angles, dihedrals, and +improper interactions in these files, instead of asking the force-field +to generate them for you. You can also specify some of the angles and +dihedrals explicitly, and let the force-field handle the rest. +(Many of the examples which come with moltemplate do this.) + + diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh new file mode 100755 index 0000000000..5957289da9 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_remove_irrelevant_info.sh @@ -0,0 +1,8 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh new file mode 100755 index 0000000000..4871a06495 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_run.sh @@ -0,0 +1,21 @@ +# --- Running LAMMPS --- +# +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.npt # minimization and simulation at constant pressure +lmp_mpi -i run.in.nvt # simulation at constant volume + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh new file mode 100755 index 0000000000..15a3a963c8 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_setup.sh @@ -0,0 +1,34 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh system.lt + + # Optional: + # To check for missing angle,dihedral params run moltemplate this way instead: + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt new file mode 100644 index 0000000000..a3e3ed620e --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} + pbc box -shiftcenterrel {0.0 0.15 0.0} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt new file mode 100644 index 0000000000..ab508fc894 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/WARNING.txt @@ -0,0 +1,13 @@ +# -------- WARNING: -------- + +This software is experimental, and the force-fields and equilbration protocols +have not been tested carefully by me. 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znG3z`M%rn^dJ}Kdh-d$K+Orf`a(;iX5RjT~EHN8f%{={-lO?M%)K)LevqegTiX=y?4;X?KaA5}BL3 zj?JYfbr@g$4)xpYX`?o@=OVnYPS4yE)$EdFJ>xw%3b>`X)q`x#1&7$!4_gy^La1Z) zqsV;{W@_^?elGr8aea0JVj)y^aAlQOLPB&P|Hw^%JL!xC+uL(1k0hI%1|5qv9z1Xr zmO(4Te{WE-Kc}gQi%x}XMqKgb@(7aFbdVlK>8lneDJh`uApN9T6Vx0rwqgE`Z9Qn+ z7(hlS>%^nna#}Gw4C{FRloXltR!zPb6yUEM_DE5YJ__6hp^9t{3ue-`nzY>ML4L1i z`30Fj_x((&twVnTI)uC!v#0eSEso$zEM@;p5s}LAmq?~^m+c5lP`IF?quwB+F#5W8+*m&a7EX=;4#4JfbIcM{D1SnK liquid transition to complete. +# We will also slowly decrease the pressure to 1 bar. + +unfix fxnpt +fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 + +timestep 1.0 +run 100000 + +write_data system_after_eq3_npt.data + diff --git a/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt new file mode 100644 index 0000000000..7393961924 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_COMPASS/hexadecane/run.in.nvt @@ -0,0 +1,45 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# 2) You must equilibrate the system beforehand using "run.in.npt". +# This will create the file "system_after_npt.data" which this file reads. +# (Note: I have not verified that this equilibration protocol works well.) + +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + + +# Read the coordinates generated by an earlier NPT simulation + +read_data system_after_eq3_npt.data + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings +include system.in.charges + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + + +timestep 1.0 +dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz +fix fxnvt all nvt temp 300.0 300.0 500.0 tchain 1 +thermo_style custom step temp pe etotal epair ebond eangle edihed +thermo 100 +thermo_modify norm yes + +run 50000 + +write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt new file mode 100644 index 0000000000..4a6377569d --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README.txt @@ -0,0 +1,37 @@ +This example is a simple simulation of many short alkane chains (butane) in a +box near the boiling point at atmospheric pressure. Please read "WARNING.TXT". + +1) Create the "system.data", "system.in.init", and "system.in.settings" +files which LAMMPS will read by running: + +moltemplate.sh system.lt + + +2) Run LAMMPS in this order: + +lmp_mpi -i run.in.npt # running the simulation at constant pressure +lmp_mpi -i run.in.nvt # running the simulation at constant temperature + +(The name of the LAMMPS executable, eg "lmp_mpi", may vary.) + +---- Details ---- + +The "Butane50" molecule, as well as the "CH2", and "CH3" monomers it contains +use the OPLSAA force-field. This means that when we define these molecules, +we only specify the atom names, bond list, and coordinates. +We do not have to list the atom charges, angles, dihedrals, or impropers. +The rules for creating atomic charge and angle topology are contained in +the "oplsaa.lt" file created by step 3) above. The "ch2group.lt", +"ch3group.lt", and "butane.lt" files all refer to "oplsaa.lt", +(as well as the "OPLSAA" force-field object which it defines). Excerpt: + +import "oplsaa.lt" +CH2 inherits OPLSAA { ... +CH3 inherits OPLSAA { ... +Butane inherits OPLSAA { ... + +Alternatively, you can manually define a list of angles, dihedrals, and +improper interactions in these files, instead of asking the force-field +to generate them for you. You can also specify some of the angles and +dihedrals explicitly, and let the force-field handle the rest. +(Many of the examples which come with moltemplate do this.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh new file mode 100755 index 0000000000..5957289da9 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_remove_irrelevant_info.sh @@ -0,0 +1,8 @@ + +# Note: By default, the system.data and system.in.settings files contain +# extra information for atoms defined in OPLSAA which you are not using +# in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: + +cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh new file mode 100755 index 0000000000..94d6de972c --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_run.sh @@ -0,0 +1,34 @@ +# --- Running LAMMPS --- +# +# The 2 files "run.in.npt", and "run.in.nvt" are LAMMPS +# input scripts which link to the input scripts and data files +# you hopefully have created earlier with moltemplate.sh: +# system.in.init, system.in.settings, system.data +# If not, carry out the instructions in "README_setup.sh". +# +# -- Instructions: -- +# If "lmp_mpi" is the name of the command you use to invoke lammps, +# then you would run lammps on these files this way: + + +lmp_mpi -i run.in.min # minimization +lmp_mpi -i run.in.nvt # minimization and simulation at constant volume + +#(Note: The constant volume simulation lacks pressure equilibration. These are +# completely separate simulations. The results of the constant pressure +# simulation might be ignored when beginning the simulation at constant +# volume. (This is because restart files in LAMMPS don't always work, +# and I was spending a lot of time trying to convince people it was a +# LAMMPS bug, instead of a moltemplate bug, so I disabled restart files.) +# Read the "run.in.nvt" file to find out how to use the "read_restart" +# command to load the results of the pressure-equilibration simulation, +# before beginning a constant-volume run. + + + + + +# If you have compiled the MPI version of lammps, you can run lammps in parallel +#mpirun -np 4 lmp_mpi -i run.in.npt +#mpirun -np 4 lmp_mpi -i run.in.nvt +# (assuming you have 4 processors available) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh new file mode 100755 index 0000000000..5cd2142a41 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_setup.sh @@ -0,0 +1,34 @@ + +# Create LAMMPS input files this way: +cd moltemplate_files + + # run moltemplate + + moltemplate.sh system.lt + + # Optional: + # To check for missing angle,dihedral params run moltemplate this way instead: + # moltemplate.sh -checkff system.lt + + + # Moltemplate generates various files with names ending in *.in* and *.data. + # Move them to the directory where you plan to run LAMMPS (in this case "../") + mv -f system.data system.in* ../ + + # Optional: + # The "./output_ttree/" directory is full of temporary files generated by + # moltemplate. They can be useful for debugging, but are usually thrown away. + rm -rf output_ttree/ + +cd ../ + + + + +# Optional: +# Note: The system.data and system.in.settings files contain extra information +# for atoms defined in OPLSAA which you are not using in this simulation. +# This is harmless, but if you to delete this information from your +# system.in.settings and system.in.data files, run this script: +# +# cleanup_moltemplate.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt new file mode 100644 index 0000000000..b39d8901ad --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/README_visualize.txt @@ -0,0 +1,87 @@ + + ------- To view a lammps trajectory in VMD -------- + + +1) Build a PSF file for use in viewing with VMD. + +This step works with VMD 1.9 and topotools 1.2. +(Older versions, like VMD 1.8.6, don't support this.) + + +a) Start VMD +b) Menu Extensions->Tk Console +c) Enter: + +(I assume that the the DATA file is called "system.data") + + topo readlammpsdata system.data full + animate write psf system.psf + +2) + +Later, to Load a trajectory in VMD: + + Start VMD + Select menu: File->New Molecule + -Browse to select the PSF file you created above, and load it. + (Don't close the window yet.) + -Browse to select the trajectory file. + If necessary, for "file type" select: "LAMMPS Trajectory" + Load it. + + ---- A note on trajectory format: ----- +If the trajectory is a DUMP file, then make sure the it contains the +information you need for pbctools (see below. I've been using this +command in my LAMMPS scripts to create the trajectories: + + dump 1 all custom 5000 DUMP_FILE.lammpstrj id mol type x y z ix iy iz + +It's a good idea to use an atom_style which supports molecule-ID numbers +so that you can assign a molecule-ID number to each atom. (I think this +is needed to wrap atom coordinates without breaking molecules in half.) + +Of course, you don't have to save your trajectories in DUMP format, +(other formats like DCD work fine) I just mention dump files +because these are the files I'm familiar with. + +3) ----- Wrap the coordinates to the unit cell + (without cutting the molecules in half) + +a) Start VMD +b) Load the trajectory in VMD (see above) +c) Menu Extensions->Tk Console +d) Try entering these commands: + + pbc wrap -compound res -all + pbc box + + ----- Optional ---- + Sometimes the solvent or membrane obscures the view of the solute. + It can help to shift the location of the periodic boundary box + To shift the box in the y direction (for example) do this: + + pbc wrap -compound res -all -shiftcenterrel {-0.05 -0.05 -0.05} + pbc box -shiftcenterrel {-0.05 -0.05 -0.05} + + Distances are measured in units of box-length fractions, not Angstroms. + + Alternately if you have a solute whose atoms are all of type 1, + then you can also try this to center the box around it: + + pbc wrap -sel type=1 -all -centersel type=2 -center com + +4) + You should check if your periodic boundary conditions are too small. + To do that: + select Graphics->Representations menu option + click on the "Periodic" tab, and + click on the "+x", "-x", "+y", "-y", "+z", "-z" checkboxes. + +5) Optional: If you like, change the atom types in the PSF file so + that VMD recognizes the atom types, use something like: + +sed -e 's/ 1 1 / C C /g' < system.psf > temp1.psf +sed -e 's/ 2 2 / H H /g' < temp1.psf > temp2.psf +sed -e 's/ 3 3 / P P /g' < temp2.psf > system.psf + +(If you do this, it might effect step 2 above.) diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/images/after_pressure_equilibration_LR.jpg new file mode 100644 index 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liquid transition to complete. +# We will also slowly decrease the pressure to 1 bar. + +unfix fxnpt +fix fxnpt all npt temp 260.0 260.0 100.0 iso 500.0 1.0 1000.0 drag 2.0 + +timestep 1.0 +run 100000 + +write_data system_after_eq3_npt.data + diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt new file mode 100644 index 0000000000..ea3ac42167 --- /dev/null +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/butane/run.in.nvt @@ -0,0 +1,45 @@ +# PREREQUISITES: +# +# 1) You must use moltemplate.sh to create 3 files: +# system.data system.in.init system.in.settings +# (Follow the instructions in README_setup.sh, +# or run the file as a script using ./README_setup.sh) +# 2) You must equilibrate the system beforehand using "run.in.npt". +# This will create the file "system_after_npt.data" which this file reads. +# (Note: I have not verified that this equilibration protocol works well.) + +# ------------------------------- Initialization Section -------------------- + +include system.in.init + +# ------------------------------- Atom Definition Section ------------------- + + +# Read the coordinates generated by an earlier NPT simulation + +read_data system_after_eq3_npt.data + +# (The "write_restart" and "read_restart" commands were buggy in 2012, +# but they should work also. I prefer "write_data" and "read_data".) + + +# ------------------------------- Settings Section -------------------------- + +include system.in.settings +include system.in.charges + +# ------------------------------- Run Section ------------------------------- + +# -- simulation protocol -- + + +timestep 1.0 +dump 1 all custom 500 traj_nvt.lammpstrj id mol type x y z ix iy iz +fix fxnvt all nvt temp 260.0 260.0 500.0 tchain 1 +thermo_style custom step temp pe etotal epair ebond eangle edihed +thermo 100 +thermo_modify norm yes + +run 50000 + +write_data system_after_nvt.data diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt index f744e1718f..470df87550 100644 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README.txt @@ -1,8 +1,5 @@ This is an example of how to use the OPLSAA force-field in LAMMPS -As of 2016-11-21, this code has not been tested for accuracy. -(See the WARNING.TXT file.) - step 1) To build the files which LAMMPS needs, follow the instructions in: README_setup.sh diff --git a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt index a3e3ed620e..642c85c24c 100644 --- a/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt +++ b/tools/moltemplate/examples/all_atom/force_field_OPLSAA/ethylene+benzene/README_visualize.txt @@ -60,8 +60,8 @@ d) Try entering these commands: It can help to shift the location of the periodic boundary box To shift the box in the y direction (for example) do this: - pbc wrap -compound res -all -shiftcenterrel {0.0 0.15 0.0} - pbc box -shiftcenterrel {0.0 0.15 0.0} + pbc wrap -compound res -all -shiftcenterrel 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doc/src/Eqs/force_spin_aniso.jpg | Bin 18405 -> 6089 bytes doc/src/Eqs/force_spin_zeeman.jpg | Bin 20886 -> 6517 bytes doc/src/Eqs/pair_spin_exchange_forces.jpg | Bin 43983 -> 13720 bytes doc/src/Eqs/pair_spin_exchange_function.jpg | Bin 32386 -> 10597 bytes .../Eqs/pair_spin_exchange_interaction.jpg | Bin 20969 -> 6661 bytes doc/src/Eqs/pair_spin_me_forces.jpg | Bin 42008 -> 13207 bytes doc/src/Eqs/pair_spin_me_interaction.jpg | Bin 23008 -> 23005 bytes doc/src/Eqs/pair_spin_soc_dmi_interaction.jpg | Bin 21251 -> 7161 bytes doc/src/fix_integration_spin.txt | 12 +++++------- doc/src/fix_langevin_spin.txt | 7 +++---- doc/src/fix_rigid.txt | 6 +++--- doc/src/fix_thermal_conductivity.txt | 4 ++-- doc/src/pair_gran.txt | 6 +++--- doc/src/pair_meam_spline.txt | 4 ++++ doc/src/pair_spin_exchange.txt | 9 ++++----- doc/src/pair_spin_me.txt | 7 +++---- doc/src/pair_spin_soc_dmi.txt | 9 ++++----- doc/src/pair_spin_soc_neel.txt | 8 ++++---- 20 files changed, 35 insertions(+), 37 deletions(-) diff 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\begin{equation} + \bm{H}_{zeeman} = -\mu_{B}\mu_0\sum_{i=0}^{N}g_{i} \vec{s}_{i} \cdot \vec{H}_{ext} \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/fix_force_spin.txt b/doc/src/fix_force_spin.txt index 5f4c34ec26..60a70dbf40 100644 --- a/doc/src/fix_force_spin.txt +++ b/doc/src/fix_force_spin.txt @@ -20,14 +20,13 @@ style = {zeeman} or {aniso} :l x y z = vector direction of the field {aniso} args = K x y z K = intensity of the magnetic anisotropy (in eV) - x y z = vector direction of the anisotropy + x y z = vector direction of the anisotropy :pre :ule [Examples:] fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 -fix 1 all force/spin aniso 0.001 0.0 0.0 1.0 - +fix 1 all force/spin aniso 0.001 0.0 0.0 1.0 :pre [Description:] @@ -35,48 +34,40 @@ Impose a force torque to each magnetic spin in the group. Style {zeeman} is used for the simulation of the interaction between the magnetic spins in the defined group and an external -magnetic field. +magnetic field: + +:c,image(Eqs/force_spin_zeeman.pdf) + +with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T +in metal units), Style {aniso} is used to simulate an easy axis or an easy plane -for the magnetic spins in the defined group. -If K>0, an easy axis is defined, and if K<0, an easy plane is -defined. +for the magnetic spins in the defined group: -In both cases, x y z impose is the vector direction for the force. +:c,image(Eqs/force_spin_aniso.pdf) + +with n defining the direction of the anisotropy, and K (in eV) its intensity. +If K>0, an easy axis is defined, and if K<0, an easy plane is defined. + +In both cases, the choice of (x y z) imposes the vector direction for the force. Only the direction of the vector is important; it's length is ignored. :line - [Restart, fix_modify, output, run start/stop, minimize info:] No information about this fix is written to "binary restart files"_restart.html. -The "fix_modify"_fix_modify.html {energy} option is supported by this -fix to add the gravitational potential energy of the system to the -system's potential energy as part of "thermodynamic -output"_thermo_style.html. +[Restrictions:] -The "fix_modify"_fix_modify.html {respa} option is supported by this -fix. This allows to set at which level of the "r-RESPA"_run_style.html -integrator the fix is adding its forces. Default is the outermost level. - -This fix computes a global scalar which can be accessed by various -"output commands"_Section_howto.html#howto_15. This scalar is the -gravitational potential energy of the particles in the defined field, -namely mass * (g dot x) for each particles, where x and mass are the -particles position and mass, and g is the gravitational field. The -scalar value calculated by this fix is "extensive". - -No parameter of this fix can be used with the {start/stop} keywords of -the "run"_run.html command. This fix is not invoked during "energy -minimization"_minimize.html. - -[Restrictions:] none +The {force/spin} style is part of the SPIN package. +This style is only enabled if LAMMPS was built with this package, and +if the atom_style "spin" was declared. +See the "Making LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] -"atom_style sphere"_atom_style.html, "fix addforce"_fix_addforce.html +"atom_style spin"_atom_style.html [Default:] none diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index cd94984230..7331798088 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -1,11 +1,3 @@ - - - - "LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c :link(lws,http://lammps.sandia.gov) @@ -33,7 +25,7 @@ pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 :pre [Description:] Style {pair/spin/exchange} computes the exchange interaction between -pairs of magnetic spins. +pairs of magnetic spins: :c,image(Eqs/pair_spin_exchange_interaction.pdf) @@ -46,18 +38,15 @@ This function is defined as: :c,image(Eqs/pair_spin_exchange_function.pdf) -where a, b and d are the three constants defined in the associated "pair_coeff" -command. +where a, b and d are the three constant coefficients defined in the associated +"pair_coeff" command. -More explanations the {pair/spin/exchange} and its parametrization are reported +The coefficients a, b, and c need to be fitted so that the function above matches with +the value of the exchange interaction for the N neighbor shells taken into account. + +Examles and more explanations about this function and its parametrization are reported in "(Tranchida)"_#Tranchida1. - - -The {lj/cut} and {lj/cut/coul/long} pair styles support the use of the -{inner}, {middle}, and {outer} keywords of the "run_style -respa"_run_style.html command, meaning the pairwise forces can be - :line [Restrictions:] @@ -69,9 +58,8 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. [Related commands:] -"eam" - -"pair_coeff"_pair_coeff.html +"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html, +"pair_eam"_pair_eam.html, [Default:] none diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt index dc93920585..4b0d7c3e64 100644 --- a/examples/SPIN/in.spin.cobalt +++ b/examples/SPIN/in.spin.cobalt @@ -87,8 +87,8 @@ neigh_modify every 10 check yes delay 20 #fix 2 all langevin/spin 0.0 0.0 0.0 21 #Magnetic integration fix -#fix 3 all integration/spin mpi -fix 3 all integration/spin serial lattice yes +fix 3 all integration/spin lattice yes +#fix 3 all integration/spin lattice no #compute real time, total magnetization, magnetic energy, and spin temperature #Iteration | Time | Mx | My | Mz | |M| | Em | Tm @@ -120,5 +120,6 @@ thermo_modify format float %20.15g dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 1000 +run 10 +#run 1000 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 313250b6e9..fc308b8124 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -54,6 +54,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : ComputeSpin::~ComputeSpin() { + memory->destroy(vector); } /* ---------------------------------------------------------------------- */ diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 8a21463b7f..9862310533 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -73,16 +73,20 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : extra = SPIN; } else error->all(FLERR,"Illegal fix integration/spin command"); - int iarg = 3; + // defining mpi_flag + int nprocs_tmp = comm->nprocs; + if (nprocs_tmp == 1) { + mpi_flag = 0; + } else if (nprocs_tmp >= 1) { + mpi_flag = 1; + } else error->all(FLERR,"Illegal fix/integration/spin command"); + + // defining mech_flag + + int iarg = 3; while (iarg < narg) { - if (strcmp(arg[iarg],"serial") == 0){ - mpi_flag = 0; - iarg += 1; - } else if (strcmp(arg[iarg],"mpi") == 0) { - mpi_flag = 1; - iarg += 1; - } else if (strcmp(arg[iarg],"lattice") == 0) { + if (strcmp(arg[iarg],"lattice") == 0) { if (iarg+2 > narg) error->all(FLERR,"Illegal fix/integration/spin command"); if (strcmp(arg[iarg+1],"no") == 0) mech_flag = 0; else if (strcmp(arg[iarg+1],"yes") == 0) mech_flag = 1; @@ -94,8 +98,8 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); - //if (mpi_flag == NONE) - // error->all(FLERR,"Illegal fix/integration/spin command"); + if (mpi_flag == 0 && nprocs_tmp == 1) + error->all(FLERR,"Illegal fix/integration/spin command"); magpair_flag = 0; exch_flag = 0; @@ -134,6 +138,7 @@ int FixIntegrationSpin::setmask() void FixIntegrationSpin::init() { + // set timesteps dtv = update->dt; @@ -202,29 +207,20 @@ void FixIntegrationSpin::init() if (locklangevinspin->temp_flag == 1) temp_flag = 1; } - + nsectors = 0; memory->create(rsec,3,"integration/spin:rsec"); // perform the sectoring if mpi integration - if (mpi_flag) { - sectoring(); - - // grow tables of stacking variables - - stack_head = memory->grow(stack_head,nsectors,"integration/spin:stack_head"); - stack_foot = memory->grow(stack_foot,nsectors,"integration/spin:stack_foot"); - forward_stacks = memory->grow(forward_stacks,atom->nmax,"integration/spin:forward_stacks"); - backward_stacks = memory->grow(backward_stacks,atom->nmax,"integration/spin:backward_stacks"); - } + if (mpi_flag) sectoring(); - // grow tables of stacking variables - /* + // grow tables of stacking variables (mpi) + stack_head = memory->grow(stack_head,nsectors,"integration/spin:stack_head"); stack_foot = memory->grow(stack_foot,nsectors,"integration/spin:stack_foot"); forward_stacks = memory->grow(forward_stacks,atom->nmax,"integration/spin:forward_stacks"); backward_stacks = memory->grow(backward_stacks,atom->nmax,"integration/spin:backward_stacks"); -*/ + } /* ---------------------------------------------------------------------- */ @@ -358,7 +354,7 @@ void FixIntegrationSpin::setup_pre_neighbor() } /* ---------------------------------------------------------------------- - store in two linked lists the advance order of the spins + store in two linked lists the advance order of the spins (mpi) ---------------------------------------------------------------------- */ void FixIntegrationSpin::pre_neighbor() @@ -591,23 +587,9 @@ int FixIntegrationSpin::coords2sector(double *x) sublo[dim]=sublotmp[dim]; } -//#define M1 -#if defined M1 - double rix = (x[0] - sublo[0])/rsec[0]; - double riy = (x[1] - sublo[1])/rsec[1]; - double riz = (x[2] - sublo[2])/rsec[2]; - - seci[0] = static_cast(rix); - seci[1] = static_cast(riy); - seci[2] = static_cast(riz); -#endif - -#define M2 -#if defined M2 seci[0] = x[0] > (sublo[0] + rsec[0]); seci[1] = x[1] > (sublo[1] + rsec[1]); seci[2] = x[2] > (sublo[2] + rsec[2]); -#endif nseci = (seci[0] + 2*seci[1] + 4*seci[2]); diff --git a/src/SPIN/fix_integration_spin.h b/src/SPIN/fix_integration_spin.h index 15471278ab..cb41f2337a 100644 --- a/src/SPIN/fix_integration_spin.h +++ b/src/SPIN/fix_integration_spin.h @@ -45,7 +45,8 @@ class FixIntegrationSpin : public Fix { protected: int extra; - int mpi_flag; //mpi_flag = if parallel algorithm + int mpi_flag; // mpi_flag = 0 if serial algorithm + // mpi_flag = 1 if parallel algorithm int mech_flag; // mech_flag = 0 if spins only // mech_flag = 1 if spin-lattice calc. diff --git a/src/atom.cpp b/src/atom.cpp index 86ef309f09..04104272cb 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -278,6 +278,10 @@ Atom::~Atom() memory->destroy(tri); memory->destroy(body); + memory->destroy(mumag); + memory->destroy(sp); + memory->destroy(fm); + memory->destroy(vfrac); memory->destroy(s0); memory->destroy(x0); From 10b38cda9328e03cf4f428ed06b1755c9b545efd Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 8 Feb 2018 11:09:33 -0700 Subject: [PATCH 053/158] commit JT 020818 - documentation v1.0 - reorg. of examples --- doc/src/Eqs/umbrella.jpg | Bin 20442 -> 0 bytes doc/src/atom_style.txt | 9 +++++- doc/src/fix_force_spin.txt | 4 +-- doc/src/fix_integration_spin.txt | 50 ++++++++++++++++-------------- doc/src/fix_langevin_spin.txt | 43 ++++++++++++------------- doc/src/pair_spin_exchange.txt | 16 ++++++++-- src/SPIN/fix_integration_spin.cpp | 2 +- 7 files changed, 71 insertions(+), 53 deletions(-) delete mode 100644 doc/src/Eqs/umbrella.jpg diff --git a/doc/src/Eqs/umbrella.jpg b/doc/src/Eqs/umbrella.jpg deleted file mode 100644 index 5783b54ea34556561221c695f878503a5d755c21..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 20442 zcmeI3c{r5c-^WLmQ5b7wH&OAe?CT7JNuk6LlC?C(Hf9VncCr;EyFv(2i7X*|$dWbt zzGq*@maRb^>bw4~@AZ2ge?0&B%r$f0bI<2|&N;91KHELlz1O?<6~J&^`I<6-jEoGR zy8i;~jf!2gBoJ^=VPPy@$kfdC9!dylixGA<#R-cFi3kJa6r6FUNHmH7zK61~!oql$ zO3Hb`R%S3>JxO&Db(|8)(n{6U9;NN7p@VcqBOzwI3i2o9oT1Jb90o-&1v_JGuz095 zjQ3}7=>GY^Wno_MPZt6j#tT2l6?|J=6Rc!wj{-{yi3lP^q(s0{qC%qL64KJrm%w5o zq9Vc~V#15s7l|Qk6CTDME4!wCr`Sc)njj{)lr0g-6<3;Rsf?Snxqy(|fiK1Q;*xK}LVt z@Abmq{>iW&SZ{V%8gNUm;c zW@Ya3Z^55}{>JKOLmX7|Kd%3849$>#BE&h^+x%=PGo&!e28BUk z3HW^-iVFV&qZtxvZflP*CCFQ0Of68t);N@fobX>)|7!t%6?K5E{mwRJ{Qpb%UqO#DITYL@Tt~PLMc`1*N9sDlbtnRdaz0Ym5w1fKIF$2|x{h!iiol_q zkJNR9>rey^<$R>BBV30fa46>^bsgb46oErIAF1mI*P#d;%K1oLN4O3};84y->N>)8 zC<2FaK2p~au0s(xl=G3gj&L1{z@eOv)OCdGPy`O;e59@;T!$iXDCZ+}9pO3@fkQbT zsp|;Wp$Htx`AA(yxDG|&P|io{I>L1*0*7)wQr8i#LlHQX^M6&>iN7BFKwyqNbreaf0T=30el)pT7pKc4M<0x(hon#oR*lQ9C0F_MuplI>Lk zIQO4x0URUW|M=5@$Ee82DJZG;f7N6Fkdc!gqoCOT4g?-Q4gefDQ&2KeF#(y+h*I;y zwOGVVPx9G$pJKfn_VV;uafzGRZAw>k?%Df9oZ}ae)JB^5R^SN^Pm_{!+n4tvviv=# zUs)bpW&B(IzhCVK(30=x#z@WxPyp=S^sTnNb$6(yEWvWdxXE00d}Iiy)fq#OwJN>| zbeL^<0+apGlSCVw)G->{)Er?hUXs8qIs$0`Rk-Fxc;C@L6i6n76oc;fqZc!9bJQg8G~Nl*5?jV#@8x@1jTywb-0soLz;Vg; 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Each of the wave packets is treated as a separate @@ -312,6 +317,8 @@ The {meso} style is part of the USER-SPH package for smoothed particle hydrodynamics (SPH). See "this PDF guide"_USER/sph/SPH_LAMMPS_userguide.pdf to using SPH in LAMMPS. +The {spin} style is part of the SPIN package. + The {wavepacket} style is part of the USER-AWPMD package for the "antisymmetrized wave packet MD method"_pair_awpmd.html. diff --git a/doc/src/fix_force_spin.txt b/doc/src/fix_force_spin.txt index 60a70dbf40..5e7cff571d 100644 --- a/doc/src/fix_force_spin.txt +++ b/doc/src/fix_force_spin.txt @@ -36,7 +36,7 @@ Style {zeeman} is used for the simulation of the interaction between the magnetic spins in the defined group and an external magnetic field: -:c,image(Eqs/force_spin_zeeman.pdf) +:c,image(Eqs/force_spin_zeeman.jpg) with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T in metal units), @@ -44,7 +44,7 @@ in metal units), Style {aniso} is used to simulate an easy axis or an easy plane for the magnetic spins in the defined group: -:c,image(Eqs/force_spin_aniso.pdf) +:c,image(Eqs/force_spin_aniso.jpg) with n defining the direction of the anisotropy, and K (in eV) its intensity. If K>0, an easy axis is defined, and if K<0, an easy plane is defined. diff --git a/doc/src/fix_integration_spin.txt b/doc/src/fix_integration_spin.txt index 15840cbfc0..d4e568a4f4 100644 --- a/doc/src/fix_integration_spin.txt +++ b/doc/src/fix_integration_spin.txt @@ -10,33 +10,38 @@ fix integration/spin command :h3 [Syntax:] -fix ID group-ID integration/spin style :pre +fix ID group-ID integration/spin keyword values :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l integration/spin = style name of this fix command :l -style = {serial} or {mpi} :l - {serial} value = factor - factor = do thermostat rotational degrees of freedom via the angular momentum and apply numeric scale factor as discussed below :pre - {mpi} +keyword = {lattice} :l + {lattice} value = {no} or {yes} :pre :ule [Examples:] -fix 3 all integration/spin serial -fix 1 all integration/spin mpi +fix 3 all integration/spin lattice yes +fix 1 all integration/spin lattice no :pre [Description:] -A Suzuki-Trotter decomposition is applied to the integration of the -spin-lattice system. +Perform a symplectic integration for the spin or spin-lattice system. -:line +The {lattice} keyword defines if the spins are integrated on a lattice +of fixed atoms (lattice = no), or if atoms are moving (lattice = yes). -The {style} value defines if a serial of a parallel -algorithm has to be used for the integration. +By default (lattice = yes), a spin-lattice integration is performed. -The parallel algorithm uses a sectoring method as -described in . +The {integration/spin} fix applies a Suzuki-Trotter decomposition to +the equations of motion of the spin lattice system, following the scheme: + +:c,image(Eqs/fix_integration_spin_stdecomposition.jpg) + +according to the implementation reported in "(Omelyan)"_#Omelyan1. + +A sectoring enables this scheme for parallel calculations. +The implementation of this sectoring algorithm is reported in +"(Tranchida)"_#Tranchida1. :line @@ -49,17 +54,16 @@ section for more info on packages. [Related commands:] -"fix nve"_fix_nve.html, "pair spin"_pair_spin.html, -"compute spin"_compute_spin.html, "fix langevin spin"_fix_langevin_spin.html, - +"atom_style spin"_atom_style.html, "fix nve"_fix_nve.html [Default:] none :line -:link(Davidchack2) -[(Davidchack)] R.L Davidchack, T.E. Ouldridge, M.V. Tretyakov. J. Chem. Phys. 142, 144114 (2015). -:link(Miller2) -[(Miller)] T. F. Miller III, M. Eleftheriou, P. Pattnaik, A. Ndirango, G. J. Martyna, J. Chem. Phys., 116, 8649-8659 (2002). -:link(Dunweg3) -[(Dunweg)] B. Dunweg, W. Paul, Int. J. Mod. Phys. C, 2, 817-27 (1991). +:link(Omelyan1) +[(Omelyan)] I.P. Omelyan, I.M. Mryglod, R. Folk. Phys. Rev. Lett. +86(5), 898. (2001) + +:link(Tranchida1) +[(Tranchida)] J. Tranchida, S.J. Plimpton, P. Thibaudeau, A.P. Thompson. +arXiv preprint arXiv:1801.10233. (2018) diff --git a/doc/src/fix_langevin_spin.txt b/doc/src/fix_langevin_spin.txt index 3b05467e06..71b305dd01 100644 --- a/doc/src/fix_langevin_spin.txt +++ b/doc/src/fix_langevin_spin.txt @@ -26,16 +26,22 @@ fix 2 all langevin/spin 300.0 0.01 0.0 21 :pre [Description:] -Apply a Langevin thermostat as described in "(Mayergoyz)"_#Mayergoyz1 -to the magnetic spins associated to the atoms. -Used with "fix integration spin"_fix_integration_spin.html, this -command performs Brownian dynamics (BD), apply a random torque -and a transverse dissipation to each spin: +Apply a Langevin thermostat as described in "(Mayergoyz)"_#Mayergoyz1 to the +magnetic spins associated to the atoms. +Used with "fix integration spin"_fix_integration_spin.html, this command performs +Brownian dynamics (BD). +A random torque and a transverse dissipation are applied to each spin i according to +the following stochastic differential equation: -Rand torque = -Transverse dmping = -D is proportional to sqrt(Kb T m / (hbar dt damp)) :pre +:c,image(Eqs/fix_langevin_spin_sLLG.jpg) +with lambda the transverse damping, and eta a random verctor. + +The components of eta are drawn from a Gaussian probability law. Their amplitude +is defined as a proportion of the temperature of the external thermostat T (in K +in metal units). + +More details about this implementation are reported in "(Tranchida)"_#Tranchida1. Note: The random # {seed} must be a positive integer. A Marsaglia random number generator is used. Each processor uses the input seed to @@ -59,7 +65,7 @@ This fix is not invoked during "energy minimization"_minimize.html. [Restrictions:] The {langevin/spin} fix is part of the SPIN package. -These styles are only enabled if LAMMPS was built with this package. +This style is only enabled if LAMMPS was built with this package. See the "Making LAMMPS"_Section_start.html#start_3 section for more info. The numerical integration has to be performed with {fix/integration/spin} @@ -70,22 +76,13 @@ when {langevin/spin} is enabled. "fix integration spin"_fix_integration_spin.html, "pair spin"_pair_spin.html -[Default:] - -The option defaults are angmom = no, omega = no, scale = 1.0 for all -types, tally = no, zero = no, gjf = no. +[Default:] none :line :link(Mayergoyz1) -Mayergoyz, Bertotti, and Serpico (2009). Elsevier (2009) +[(Mayergoyz)] I.D. Mayergoyz, G. Bertotti, C. Serpico (2009). Elsevier (2009) - - -:link(Schneider1) -[(Schneider)] Schneider and Stoll, Phys Rev B, 17, 1302 (1978). - -:link(Gronbech-Jensen) -[(Gronbech-Jensen)] Gronbech-Jensen and Farago, Mol Phys, 111, 983 -(2013); Gronbech-Jensen, Hayre, and Farago, Comp Phys Comm, -185, 524 (2014) +:link(Tranchida1) +[(Tranchida)] J. Tranchida, S.J. Plimpton, P. Thibaudeau, A.P. Thompson. +arXiv preprint arXiv:1801.10233. (2018) diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index 7331798088..95a9c98258 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -27,7 +27,7 @@ pair_coeff 1 2 exchange 6.0 -0.01575 0.0 1.965 :pre Style {pair/spin/exchange} computes the exchange interaction between pairs of magnetic spins: -:c,image(Eqs/pair_spin_exchange_interaction.pdf) +:c,image(Eqs/pair_spin_exchange_interaction.jpg) where si and sj are two neighboring magnetic spins of two particles, rij = ri - rj is the inter-atomic distance between the two particles, @@ -36,7 +36,7 @@ interaction. This function is defined as: -:c,image(Eqs/pair_spin_exchange_function.pdf) +:c,image(Eqs/pair_spin_exchange_function.jpg) where a, b and d are the three constant coefficients defined in the associated "pair_coeff" command. @@ -44,9 +44,19 @@ where a, b and d are the three constant coefficients defined in the associated The coefficients a, b, and c need to be fitted so that the function above matches with the value of the exchange interaction for the N neighbor shells taken into account. -Examles and more explanations about this function and its parametrization are reported +Examples and more explanations about this function and its parametrization are reported in "(Tranchida)"_#Tranchida1. +From this exchange interaction, each spin i will be submitted to a magnetic torque +omega and its associated atom to a force F, such as: + +:c,image(Eqs/pair_spin_exchange_forces.jpg) + +with h the Planck constant (in metal units). + +More details about the derivation of these torques/forces are reported in +"(Tranchida)"_#Tranchida1. + :line [Restrictions:] diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index 9862310533..b5b0247a35 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -98,7 +98,7 @@ FixIntegrationSpin::FixIntegrationSpin(LAMMPS *lmp, int narg, char **arg) : if (extra == SPIN && !atom->mumag_flag) error->all(FLERR,"Fix integration/spin requires spin attribute mumag"); - if (mpi_flag == 0 && nprocs_tmp == 1) + if (mpi_flag == 0 && nprocs_tmp > 1) error->all(FLERR,"Illegal fix/integration/spin command"); magpair_flag = 0; From 3d18f55155f72b91bf4b5b7e4edad15e0c2edbe4 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 8 Feb 2018 11:15:01 -0700 Subject: [PATCH 054/158] commit JT 020818 - adding files for doc and reorg. --- .../fix_integration_spin_stdecomposition.jpg | Bin 0 -> 61028 bytes .../fix_integration_spin_stdecomposition.tex | 40 + doc/src/Eqs/fix_langevin_spin_sLLG.jpg | Bin 0 -> 10824 bytes doc/src/Eqs/fix_langevin_spin_sLLG.tex | 14 + doc/src/Eqs/force_spin_aniso.jpg | Bin 0 -> 8079 bytes doc/src/Eqs/force_spin_zeeman.jpg | Bin 0 -> 7483 bytes doc/src/Eqs/pair_spin_exchange_forces.jpg | Bin 0 -> 16283 bytes doc/src/Eqs/pair_spin_exchange_forces.tex | 14 + doc/src/Eqs/pair_spin_exchange_function.jpg | Bin 0 -> 13642 bytes .../Eqs/pair_spin_exchange_interaction.jpg | Bin 0 -> 7154 bytes doc/src/Eqs/pair_spin_me_forces.jpg | Bin 0 -> 15552 bytes doc/src/Eqs/pair_spin_me_forces.tex | 13 + doc/src/Eqs/pair_spin_me_interaction.jpg | Bin 0 -> 17288 bytes doc/src/Eqs/pair_spin_me_interaction.tex | 12 + doc/src/Eqs/pair_spin_soc_dmi_interaction.jpg | Bin 0 -> 8128 bytes doc/src/Eqs/pair_spin_soc_dmi_interaction.tex | 11 + doc/src/pair_spin_me.txt | 73 + doc/src/pair_spin_soc_dmi.txt | 82 + examples/SPIN/bfo/in.spin.bfo | 55 + .../SPIN/cobalt/Co_PurjaPun_2012.eam.alloy | 6006 +++++++++++++++++ examples/SPIN/cobalt/in.spin.cobalt | 59 + .../Co_PurjaPun_2012.eam.alloy | 6006 +++++++++++++++++ examples/SPIN/curie_temperature/compliance.py | 95 + examples/SPIN/curie_temperature/displace.mod | 142 + .../SPIN/curie_temperature/in.spin.cobalt | 59 + .../in.spin.curie_temperature | 204 + examples/SPIN/curie_temperature/init.mod | 55 + examples/SPIN/curie_temperature/potential.mod | 30 + examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy | 6006 +++++++++++++++++ examples/SPIN/dev/in.spin.cobalt | 125 + examples/SPIN/dev/in.spin.kagome | 126 + examples/SPIN/read_restart/in.spin.read_data | 88 + examples/SPIN/read_restart/in.spin.restart | 89 + examples/SPIN/skyrmion/in.spin.skyrmion | 55 + examples/SPIN/vmd/prepare_vmd.sh | 91 + examples/SPIN/vmd/vmd_nano.vmd | 79 + 36 files changed, 19629 insertions(+) create mode 100644 doc/src/Eqs/fix_integration_spin_stdecomposition.jpg create mode 100644 doc/src/Eqs/fix_integration_spin_stdecomposition.tex create mode 100644 doc/src/Eqs/fix_langevin_spin_sLLG.jpg create mode 100644 doc/src/Eqs/fix_langevin_spin_sLLG.tex create mode 100644 doc/src/Eqs/force_spin_aniso.jpg create mode 100644 doc/src/Eqs/force_spin_zeeman.jpg create mode 100644 doc/src/Eqs/pair_spin_exchange_forces.jpg create mode 100644 doc/src/Eqs/pair_spin_exchange_forces.tex create mode 100644 doc/src/Eqs/pair_spin_exchange_function.jpg create mode 100644 doc/src/Eqs/pair_spin_exchange_interaction.jpg create mode 100644 doc/src/Eqs/pair_spin_me_forces.jpg create mode 100644 doc/src/Eqs/pair_spin_me_forces.tex create mode 100644 doc/src/Eqs/pair_spin_me_interaction.jpg create mode 100644 doc/src/Eqs/pair_spin_me_interaction.tex create mode 100644 doc/src/Eqs/pair_spin_soc_dmi_interaction.jpg create mode 100644 doc/src/Eqs/pair_spin_soc_dmi_interaction.tex create mode 100644 doc/src/pair_spin_me.txt create mode 100644 doc/src/pair_spin_soc_dmi.txt create mode 100644 examples/SPIN/bfo/in.spin.bfo create mode 100644 examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy create mode 100644 examples/SPIN/cobalt/in.spin.cobalt create mode 100644 examples/SPIN/curie_temperature/Co_PurjaPun_2012.eam.alloy create mode 100755 examples/SPIN/curie_temperature/compliance.py create mode 100644 examples/SPIN/curie_temperature/displace.mod create mode 100644 examples/SPIN/curie_temperature/in.spin.cobalt create mode 100644 examples/SPIN/curie_temperature/in.spin.curie_temperature create mode 100644 examples/SPIN/curie_temperature/init.mod create mode 100644 examples/SPIN/curie_temperature/potential.mod create mode 100644 examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy create mode 100644 examples/SPIN/dev/in.spin.cobalt create mode 100644 examples/SPIN/dev/in.spin.kagome create mode 100644 examples/SPIN/read_restart/in.spin.read_data create mode 100644 examples/SPIN/read_restart/in.spin.restart create mode 100644 examples/SPIN/skyrmion/in.spin.skyrmion create mode 100755 examples/SPIN/vmd/prepare_vmd.sh create mode 100644 examples/SPIN/vmd/vmd_nano.vmd diff --git a/doc/src/Eqs/fix_integration_spin_stdecomposition.jpg 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m>mirNEb;p^b?wKeJFWX>%@xsGr@6yq>T9;^piw>c|2F}] (v1) -- (s1); +\draw[line width=2pt, ->] (s1) -- (r); +\draw[line width=2pt, ->] (r) -- (s2); +\draw[line width=2pt, ->] (s2) -- (v2); + +%Spin +\node (s01) at (6,6.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ }; +\node (sN1) at (6,4.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$}; +\node (sN) at (6,3.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N} \leftarrow \bm{s}_{\rm N}+L_{s_{\rm N}}.\Delta t/2$ }; +\node (sN2) at (6,1.5) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_{\rm N-1}\leftarrow\bm{s}_{\rm N-1}+L_{s_{\rm N-1}}.\Delta t/4$}; +\node (s02) at (6,0.0) [draw,thick,minimum width=0.2cm,minimum height=0.2cm] {$\bm{s}_0 \leftarrow \bm{s}_0+L_{s_0}.\Delta t/4$ }; + +\draw[line width=2pt,dashed, ->] (s01) -- (sN1); +\draw[line width=2pt, ->] (sN1) -- (sN); +\draw[line width=2pt, ->] (sN) -- (sN2); +\draw[line width=2pt,dashed, ->] (sN2) -- (s02); + +%from Global to Spin +\draw[line width=2pt, dashed, ->] (s1) -- (s01.west); +\draw[line width=2pt, dashed, ->] (s1) -- (s02.west); + +\end{tikzpicture} +\end{varwidth} +\end{document} diff --git a/doc/src/Eqs/fix_langevin_spin_sLLG.jpg b/doc/src/Eqs/fix_langevin_spin_sLLG.jpg new file mode 100644 index 0000000000000000000000000000000000000000..a82c068fb7791b7678f85112f710b7de9534cfd7 GIT binary patch literal 10824 zcmb_?WmFu^*6s{2xRV(i26qb%!QBZV3=rHk0fGh{+})jEA-HRTySo$IAwVEF+~hsy z-uwOh);gzptzKQyyLNST?RuWt`+4Dc9e}GSs~`&i0)c?!KNsM686fpH_aCLdLjEHG ze_wv?0N|klIDt)wKs*2f9uN@^_}l{^1ponvf2#riFQK5Kp(BGZ{#44~0uT^@2p|MR zBqTHp(4Q8_C?HfML^J>b7()1h2#8KVOhTtkFZg8vpO%4u^H&ZyX zlnTbRGhk2u@(f^2AU`oWCG{_3U>$~+jS2ZcWqHrZ>Q4pWUr`jfQ08lzpfPD)HHc`= zm%e-vWFE$WnrOLG^FuFo@n}I2Hv0e+`-yKoL$z;ab3DASbHiw zDU=C90*KL_N_5Ezl8GiOkQZxQ6!$9Wd*g4@59*KGJk3t*L+AX--&ls&wjugCU;{e@ 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b/doc/src/Eqs/pair_spin_exchange_forces.tex @@ -0,0 +1,14 @@ +\documentclass[preview]{standalone} +\usepackage{varwidth} +\usepackage[utf8x]{inputenc} +\usepackage{amsmath,amssymb,amsthm,bm} +\begin{document} +\begin{varwidth}{50in} + \begin{equation} + \vec{F}^{i} = \sum_{j}^{Neighbor} \frac{\partial {J} \left(r_{ij} \right)}{ + \partial r_{ij}} \left( \vec{s}_{i}\cdot \vec{s}_{j} \right) \vec{r}_{ij} + ~~{\rm and}~~ \vec{\omega}^{i} = \frac{1}{\hbar} \sum_{j}^{Neighbor} {J} + \left(r_{ij} \right)\,\vec{s}_{j} \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/Eqs/pair_spin_exchange_function.jpg b/doc/src/Eqs/pair_spin_exchange_function.jpg new file mode 100644 index 0000000000000000000000000000000000000000..c7e1769dcea5708d251ad494a49f3619574ed87e GIT binary patch literal 13642 zcmbt*bx<5%x9#BW?(PH&?(XjH5C{%IgS!O{4#6eC2bbV5xVysu!QJ(e@AutX-+T3{ z-XFK8s;j2Y^zNQHbN1S6?bUCKZ<_#gd1*Om00aaCAocwPcv}HT{C)So+WrRlUj_Jk 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zJF}%c(PBY}$;$00+uczDRfIidE97lvDgtuRYwKNPIX;7>mB=h>knvE*lp-fjL-hca zy*$-G1B|F2q(oPQ)vtzjvl`1j*hW%%e=7Ugo2LRfYo3qmjiY~R!s5r;N;0!P&Ru98 zjyU_&5%TeHQKzunr(p12we3xddz7cSh^KW*FMf521s8q$Xu$)bDc)a_4xXR8g_`@! YS*5UjlbrtEm688y>;1${FILE} <] [resolution ] [radius ] [filled ]"} + # defaults + set scale 2.0 + set res 50 + set radius 0.1 + set filled yes + + if {[llength \$args] < 3} { + error "wrong # args: should be \$usage" + } + set mol [lindex \$args 0] + set center [lindex \$args 1] + set vector [lindex \$args 2] + if {[llength \$center] != 3 || [llength \$vector] != 3} { + error "wrong type of args: should be \$usage" + } + + foreach {flag value} [lrange \$args 3 end] { + switch -glob \$flag { + scale {set scale \$value} + res* {set res \$value} + rad* {set radius \$value} + fill* {set filled \$value} + default {error "unknown option '\$flag': should be \$usage" } + } + } + + set vechalf [vecscale [expr \$scale * 0.5] \$vector] + return [list \\ + [graphics \$mol color yellow]\\ + [graphics \$mol cylinder [vecsub \$center \$vechalf]\\ + [vecadd \$center [vecscale 0.7 \$vechalf]] \\ + radius \$radius resolution \$res filled \$filled] \\ + [graphics \$mol color orange]\\ + [graphics \$mol cone [vecadd \$center [vecscale 0.6 \$vechalf]] \\ + [vecadd \$center \$vechalf] radius [expr \$radius * 2.5] \\ + resolution \$res]] +} + +proc vmd_draw_spin {args} { + global molid + graphics \$molid delete all + set frame [molinfo \$molid get frame] + set natoms [molinfo \$molid get numatoms] + for {set i 0} {\$i < \$natoms} {incr i} { + set sel [atomselect top "index \$i"] + set coords [lindex [\$sel get {x y z}] \$molid] + set velocities [lindex [\$sel get {vx vy vz}] \$molid] + draw vector \$coords \$velocities + set uvx [lindex [\$sel get {vx}] \$molid] + set uvy [lindex [\$sel get {vy}] \$molid] + set uvz [lindex [\$sel get {vz}] \$molid] + \$sel set user [vecadd [vecadd [vecscale \$uvy \$uvy] [vecscale \$uvz \$uvz] ] [vecscale \$uvx \$uvx]] + \$sel set user \$uvy + #draw vector \$coords {0.0 uvy 0.0} + } + #pbc box -color 3 +} + +proc enable_trace {} { + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin +} + +set molid [mol addfile {$1} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +scale by 0.5 +animate style Loop +enable_trace +EOF +echo "$FILE is ready..." diff --git a/examples/SPIN/vmd/vmd_nano.vmd b/examples/SPIN/vmd/vmd_nano.vmd new file mode 100644 index 0000000000..f9e3454270 --- /dev/null +++ b/examples/SPIN/vmd/vmd_nano.vmd @@ -0,0 +1,79 @@ +proc vmd_draw_arrow {mol start end} { + set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] + graphics $mol cylinder $start $middle radius 0.05 + graphics $mol cone $middle $end radius 0.01 color 3 +} + +proc vmd_draw_vector {args} { + set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} + # defaults + set scale 2.0 + set res 50 + set radius 0.1 + set filled yes + + if {[llength $args] < 3} { + error "wrong # args: should be $usage" + } + set mol [lindex $args 0] + set center [lindex $args 1] + set vector [lindex $args 2] + if {[llength $center] != 3 || [llength $vector] != 3} { + error "wrong type of args: should be $usage" + } + + foreach {flag value} [lrange $args 3 end] { + switch -glob $flag { + scale {set scale $value} + res* {set res $value} + rad* {set radius $value} + fill* {set filled $value} + default {error "unknown option '$flag': should be $usage" } + } + } + + set vechalf [vecscale [expr $scale * 0.5] $vector] + return [list \ + [graphics $mol color yellow]\ + [graphics $mol cylinder [vecsub $center $vechalf]\ + [vecadd $center [vecscale 0.7 $vechalf]] \ + radius $radius resolution $res filled $filled] \ + [graphics $mol color orange]\ + [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ + [vecadd $center $vechalf] radius [expr $radius * 2.5] \ + resolution $res]] +} + +proc vmd_draw_spin {args} { + global molid + graphics $molid delete all + set frame [molinfo $molid get frame] + set natoms [molinfo $molid get numatoms] + for {set i 0} {$i < $natoms} {incr i} { + set sel [atomselect top "index $i"] +# set sel [atomselect top "index 1200"] + set coords [lindex [$sel get {x y z}] $molid] + set velocities [lindex [$sel get {vx vy vz}] $molid] + draw vector $coords $velocities + set uvx [lindex [$sel get {vx}] $molid] + set uvy [lindex [$sel get {vy}] $molid] + set uvz [lindex [$sel get {vz}] $molid] + $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] + $sel set user $uvy + #draw vector $coords {0.0 uvy 0.0} + } + #pbc box -color 3 +} + +proc enable_trace {} { + global vmd_frame + trace variable vmd_frame([molinfo top]) w vmd_draw_spin + } + +set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] +scale by 0.5 +animate style Loop +enable_trace + + + From b422480002bdb7d7f39a726f040d32c494d24c94 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 13 Feb 2018 07:23:48 -0700 Subject: [PATCH 055/158] Commit JT 021318 --- doc/src/fix_langevin_spin.txt | 18 +- examples/SPIN/bfo/in.spin.bfo | 66 +- examples/SPIN/cobalt/in.spin.cobalt | 4 +- .../SPIN/curie_temperature/in.spin.cobalt | 2 +- examples/SPIN/dev/in.spin.cobalt | 23 +- examples/SPIN/iron/Fe_Mishin2006.eam.alloy | 15009 ++++++++ examples/SPIN/iron/fe_dd.dat | 19 + examples/SPIN/iron/in.spin.iron | 59 + examples/SPIN/nickel/Ni99.eam.alloy | 30006 ++++++++++++++++ examples/SPIN/nickel/in.spin.nickel | 59 + examples/SPIN/read_restart/in.spin.read_data | 2 +- examples/SPIN/skyrmion/in.spin.skyrmion | 92 +- src/SPIN/fix_langevin_spin.cpp | 16 +- src/SPIN/fix_langevin_spin.h | 2 +- 14 files changed, 45281 insertions(+), 96 deletions(-) create mode 100644 examples/SPIN/iron/Fe_Mishin2006.eam.alloy create mode 100644 examples/SPIN/iron/fe_dd.dat create mode 100644 examples/SPIN/iron/in.spin.iron create mode 100644 examples/SPIN/nickel/Ni99.eam.alloy create mode 100644 examples/SPIN/nickel/in.spin.nickel diff --git a/doc/src/fix_langevin_spin.txt b/doc/src/fix_langevin_spin.txt index 71b305dd01..6216ed33ca 100644 --- a/doc/src/fix_langevin_spin.txt +++ b/doc/src/fix_langevin_spin.txt @@ -16,13 +16,12 @@ ID, group-ID are documented in "fix"_fix.html command :ulb,l langevin/spin = style name of this fix command :l T = desired temperature of the bath (temperature units, K in metal units) :l Tdamp = transverse magnetic damping parameter (adim) :l -Ldamp = longitudinal magnetic damping parameter (adim) :l seed = random number seed to use for white noise (positive integer) :l :ule [Examples:] -fix 2 all langevin/spin 300.0 0.01 0.0 21 :pre +fix 2 all langevin/spin 300.0 0.01 21 :pre [Description:] @@ -36,6 +35,8 @@ the following stochastic differential equation: :c,image(Eqs/fix_langevin_spin_sLLG.jpg) with lambda the transverse damping, and eta a random verctor. +This equation is referred to as the stochastic Landau-Lifshitz-Gilbert (sLLG) +equation. The components of eta are drawn from a Gaussian probability law. Their amplitude is defined as a proportion of the temperature of the external thermostat T (in K @@ -43,6 +44,16 @@ in metal units). More details about this implementation are reported in "(Tranchida)"_#Tranchida1. +Note: due to the form of the sLLG equation, this fix has to be the last defined +magnetic fix before the integration/spin fix. As an example: + +fix 1 all force/spin zeeman 0.01 0.0 0.0 1.0 +fix 2 all langevin/spin 300.0 0.01 21 +fix 3 all integration/spin lattice yes :pre + +is correct, but defining a force/spin command after the langevin/spin command +would send an error message. + Note: The random # {seed} must be a positive integer. A Marsaglia random number generator is used. Each processor uses the input seed to generate its own unique seed and its own stream of random numbers. @@ -71,6 +82,9 @@ See the "Making LAMMPS"_Section_start.html#start_3 section for more info. The numerical integration has to be performed with {fix/integration/spin} when {langevin/spin} is enabled. +This fix has to be the last defined magnetic fix before the integration fix +("fix integration spin"_fix_integration_spin.html). + [Related commands:] "fix integration spin"_fix_integration_spin.html, diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index a760bd9dc1..91dd8aac8c 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -1,55 +1,55 @@ -# sc iron atoms in bismuth oxide +# layer sc iron atoms (in the [001] plane) in bismuth oxide clear -units metal -atom_style spin +units metal +atom_style spin -dimension 3 -boundary p p p +dimension 3 +boundary p p f # check why? -atom_modify map array +atom_modify map array -lattice sc 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 5.0 -create_box 1 box -create_atoms 1 box +lattice sc 3.96 +region box block 0.0 34.0 0.0 34.0 0.0 5.0 +create_box 1 box +create_atoms 1 box # setting mass, mag. moments, and interactions for bfo mass 1 1.0 -set group all spin/random 11 2.50 +set group all spin/random 11 2.50 -pair_style hybrid/overlay pair/spin/exchange 6.0 pair/spin/me 4.5 -pair_coeff * * pair/spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 1.0 +pair_style hybrid/overlay pair/spin/exchange 6.0 pair/spin/me 4.5 +pair_coeff * * pair/spin/exchange exchange 6.0 -0.01575 0.0 1.965 +#pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 1.0 +pair_coeff * * pair/spin/me me 4.5 0.00109 1.0 1.0 1.0 -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 -fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 1 all force/spin anisotropy 0.0000033 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.1 21 +fix 3 all integration/spin lattice no -fix 3 all integration/spin lattice no +timestep 0.0002 -timestep 0.0001 +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] -variable mag_force equal f_1 +variable magz equal c_out_mag[4] +variable magnorm equal c_out_mag[5] +variable emag equal c_out_mag[6] +variable tmag equal c_out_mag[7] +variable mag_force equal f_1 thermo_style custom step time v_magnorm v_emag temp etotal -thermo 10 +thermo 50 -#dump 1 all custom 100 dump_spin_BFO.lammpstrj type x y z spx spy spz +dump 1 all custom 100 dump_spin_BFO.lammpstrj type x y z spx spy spz -run 10000 +run 20000 diff --git a/examples/SPIN/cobalt/in.spin.cobalt b/examples/SPIN/cobalt/in.spin.cobalt index 2cb1f7d182..8d1ac3c557 100644 --- a/examples/SPIN/cobalt/in.spin.cobalt +++ b/examples/SPIN/cobalt/in.spin.cobalt @@ -31,8 +31,8 @@ pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 -fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 1 all force/spin zeeman 0.01 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 fix 3 all integration/spin lattice yes diff --git a/examples/SPIN/curie_temperature/in.spin.cobalt b/examples/SPIN/curie_temperature/in.spin.cobalt index 2cb1f7d182..09ac4abb0b 100644 --- a/examples/SPIN/curie_temperature/in.spin.cobalt +++ b/examples/SPIN/curie_temperature/in.spin.cobalt @@ -32,7 +32,7 @@ neighbor 0.1 bin neigh_modify every 10 check yes delay 20 fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 0.0 21 +fix 2 all langevin/spin 0.0 0.1 21 fix 3 all integration/spin lattice yes diff --git a/examples/SPIN/dev/in.spin.cobalt b/examples/SPIN/dev/in.spin.cobalt index 4b0d7c3e64..2ec13f2cef 100644 --- a/examples/SPIN/dev/in.spin.cobalt +++ b/examples/SPIN/dev/in.spin.cobalt @@ -48,10 +48,10 @@ velocity all create 200 4928459 rot yes dist gaussian #Magneto-mechanic interactions for bulk fcc Cobalt #pair_style pair/spin/exchange 4.0 #pair_style eam/alloy -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy ../examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co #pair_style pair/spin/exchange 4.0 @@ -67,7 +67,7 @@ pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 #type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 +pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 #pair_coeff * * pair/spin/soc/neel neel 4.0 0.0 0.864159 2.13731 #Define a skin distance, update neigh list every @@ -78,13 +78,13 @@ neigh_modify every 10 check yes delay 20 #Magnetic field fix #Type | Intensity (T or eV) | Direction -#fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 +fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 +fix 2 all langevin/spin 0.0 0.0 21 #Magnetic integration fix fix 3 all integration/spin lattice yes @@ -112,14 +112,15 @@ variable tmag equal c_out_mag[7] variable mag_force equal f_1 #variable test equal etotal-0.5*c_out_mag[6] -thermo 10 -thermo_style custom step time v_magnorm v_emag temp etotal +thermo 50 +#thermo_style custom step time v_magnorm v_tmag temp etotal +thermo_style custom step time pe ke v_emag etotal thermo_modify format float %20.15g #Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz +#dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz #Running the simulations for N timesteps -run 10 -#run 1000 +#run 10 +run 200000 diff --git a/examples/SPIN/iron/Fe_Mishin2006.eam.alloy b/examples/SPIN/iron/Fe_Mishin2006.eam.alloy new file mode 100644 index 0000000000..69231bb7ee --- /dev/null +++ b/examples/SPIN/iron/Fe_Mishin2006.eam.alloy @@ -0,0 +1,15009 @@ +comment 1 +comment 2 +Converted by Ganga P Purja Pun using C++ code on Mon Nov 3 10:48:17 2014 +1 Fe +5001 2.400000000000000e-03 5001 1.134673400048920e-03 5.673367000244601e+00 +26 5.584700000000000e+01 2.855300000000000e+00 BCC + 0.000000000000000e+00 + -2.338738741480766e-02 + -4.628214468925276e-02 + -6.912258036387915e-02 + -9.175603963501618e-02 + 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+ 3 -0.3502026949249225 T 2.733333333333330 + 4 0.4287820835430028 T 2.600000000000000 + 5 4.907925057809273 T 2.400000000000000 + 6 -5.307049068415304 T 2.300000000000000 + 1 -0.1960674387419232 F 4.100000000000000 + 2 0.3687525935422963 F 3.800000000000000 + 3 -1.505333614924853 F 3.500000000000000 + 4 4.948907078156191 T 3.200000000000000 + 5 -4.894613262753399 T 2.900000000000000 + 6 3.468897724782442 T 2.600000000000000 + 7 -1.792218099820337 T 2.400000000000000 + 8 80.22069592246987 T 2.300000000000000 + diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron new file mode 100644 index 0000000000..254c094bd8 --- /dev/null +++ b/examples/SPIN/iron/in.spin.iron @@ -0,0 +1,59 @@ +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# check why? +atom_modify map array + +lattice bcc 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 + +set group all spin/random 31 2.2 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 3.5 +pair_coeff * * eam/alloy ../examples/SPIN/iron/Fe_Mishin2006.eam.alloy Fe +pair_coeff * * pair/spin/exchange exchange 4.0 0.025498 0.281 1.999 +#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all integration/spin lattice yes + +timestep 0.0001 + + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[4] +variable magnorm equal c_out_mag[5] +variable emag equal c_out_mag[6] +variable tmag equal c_out_mag[7] +variable mag_force equal f_1 + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 50 + +dump 1 all custom 50 dump_iron.lammpstrj type x y z spx spy spz + +run 10000 + diff --git a/examples/SPIN/nickel/Ni99.eam.alloy b/examples/SPIN/nickel/Ni99.eam.alloy new file mode 100644 index 0000000000..458f550462 --- /dev/null +++ b/examples/SPIN/nickel/Ni99.eam.alloy @@ -0,0 +1,30006 @@ + Ni EAM from Phys. Rev. B 59, 3393 (1999) in the LAMMPS setfl format. + Conversion by C. A. Becker from Y. 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1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all force/spin zeeman 0.1 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.1 21 + +fix 3 all integration/spin lattice yes + +timestep 0.0001 + + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[4] +variable magnorm equal c_out_mag[5] +variable emag equal c_out_mag[6] +variable tmag equal c_out_mag[7] +variable mag_force equal f_1 + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 10 + +#dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz + +run 1000 + diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 81d654ad5b..7e9519ae3f 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -52,7 +52,7 @@ fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed -fix 2 all langevin/spin 0.0 0.0 0.0 21 +fix 2 all langevin/spin 0.0 0.0 21 #Magnetic integration fix fix 3 all integration/spin serial diff --git a/examples/SPIN/skyrmion/in.spin.skyrmion b/examples/SPIN/skyrmion/in.spin.skyrmion index b2f1f62057..4897dc48a2 100644 --- a/examples/SPIN/skyrmion/in.spin.skyrmion +++ b/examples/SPIN/skyrmion/in.spin.skyrmion @@ -1,55 +1,81 @@ -# fcc cobalt in a 3d box +# initial variables -clear -units metal -atom_style spin +# dimensions of the box and of each layer +variable box_size equal 50.0 +variable ir_thick equal 4.0 +variable fe_thick equal 0.5 +variable pd_thick equal 0.5 -dimension 3 -boundary p p f +variable fe_hi equal ${ir_thick}+${fe_thick} +variable pd_hi equal ${ir_thick}+${fe_thick}+${pd_thick} + + +units metal +atom_style spin + +dimension 3 +boundary p p f # check why? -atom_modify map array +atom_modify map array -lattice fcc 3.54 -region box block 0.0 50.0 0.0 50.0 0.0 4.0 -create_box 1 box -create_atoms 1 box +lattice fcc 3.839 orient x 1 -1 0 orient y 1 1 -2 orient z 1 1 1 +region box block 0.0 ${box_size} 0.0 ${box_size} 0.0 ${pd_hi} +region box_ir block 0.0 ${box_size} 0.0 ${box_size} 0.0 ${ir_thick} +region box_fe block 0.0 ${box_size} 0.0 ${box_size} ${ir_thick} ${fe_hi} +region box_pd block 0.0 ${box_size} 0.0 ${box_size} ${fe_hi} ${pd_hi} + +create_box 3 box + +create_atoms 1 region box_ir +create_atoms 2 region box_fe +create_atoms 3 region box_pd + +group ir_atoms region box_ir +group fe_atoms region box_fe +group pd_atoms region box_pd # setting mass, mag. moments, and interactions for cobalt -mass 1 58.93 +mass 1 192.217 # mass of Ir atoms +mass 2 55.845 # mass of Fe atoms +mass 3 106.42 # mass of Pd atoms -set group all spin/random 31 1.72 +set group ir_atoms spin/random 31 0.01 # has to set a length for LAMMPS to be happy +set group fe_atoms spin/random 89 2.7 +set group pd_atoms spin/random 55 0.3 -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay pair/spin/exchange 4.0 pair/spin/soc/dmi 2.6 -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -pair_coeff * * pair/spin/soc/dmi dmi 2.6 0.01 0.0 0.0 1.0 -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +pair_style hybrid/overlay pair/spin/exchange 4.0 +#pair_style hybrid/overlay pair/spin/exchange 4.0 pair/spin/soc/dmi 2.6 +pair_coeff * * pair/spin/exchange exchange 4.0 0.0 0.003496 1.4885 +pair_coeff 2 2 pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 +#pair_coeff * * pair/spin/soc/dmi dmi 2.6 0.01 0.0 0.0 1.0 +#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 -fix 1 all force/spin anisotropy 0.0001 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.1 0.0 21 - -fix 3 all integration/spin lattice no +fix 1 fe_atoms force/spin anisotropy 0.0001 0.0 0.0 1.0 +fix 2 all force/spin zeeman 0.1 0.0 0.0 1.0 +fix 3 all langevin/spin 0.0 0.1 21 +fix 4 all integration/spin lattice no timestep 0.0002 # define output and run -compute out_mag all compute/spin -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] -variable mag_force equal f_1 +compute out_mag all compute/spin +variable magz equal c_out_mag[4] +variable magnorm equal c_out_mag[5] +variable emag equal c_out_mag[6] +variable tmag equal c_out_mag[7] +variable mag_force equal f_1 thermo_style custom step time v_magnorm v_emag etotal -thermo 50 +thermo 10 -dump 1 all custom 50 dump_skyrmion.lammpstrj type x y z spx spy spz +dump 1 all custom 50 dump_skyrmion.lammpstrj type x y z spx spy spz -run 10000 +run 1000 diff --git a/src/SPIN/fix_langevin_spin.cpp b/src/SPIN/fix_langevin_spin.cpp index b017e20ae3..2a7f49b0e6 100644 --- a/src/SPIN/fix_langevin_spin.cpp +++ b/src/SPIN/fix_langevin_spin.cpp @@ -51,7 +51,7 @@ using namespace MathConst; FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg), id_temp(NULL), random(NULL) { - if (narg != 7) error->all(FLERR,"Illegal langevin/spin command"); + if (narg != 6) error->all(FLERR,"Illegal langevin/spin command"); dynamic_group_allow = 1; scalar_flag = 1; @@ -61,8 +61,7 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : temp = force->numeric(FLERR,arg[3]); alpha_t = force->numeric(FLERR,arg[4]); - alpha_l = force->numeric(FLERR,arg[5]); - seed = force->inumeric(FLERR,arg[6]); + seed = force->inumeric(FLERR,arg[5]); if (alpha_t < 0.0) { error->all(FLERR,"Illegal langevin/spin command"); @@ -72,14 +71,6 @@ FixLangevinSpin::FixLangevinSpin(LAMMPS *lmp, int narg, char **arg) : tdamp_flag = 1; } - if (alpha_l < 0.0) { - error->all(FLERR,"Illegal langevin/spin command"); - } else if (alpha_l == 0.0) { - ldamp_flag = 0; - } else { - ldamp_flag = 1; - } - if (temp < 0.0) { error->all(FLERR,"Illegal langevin/spin command"); } else if (temp == 0.0) { @@ -119,7 +110,8 @@ int FixLangevinSpin::setmask() void FixLangevinSpin::init() { - // warn if any fix comes after this one + // fix_langevin_spin has to be the last defined fix + int after = 0; int flag_force = 0; int flag_lang = 0; diff --git a/src/SPIN/fix_langevin_spin.h b/src/SPIN/fix_langevin_spin.h index d95f5c08c7..276f03499a 100644 --- a/src/SPIN/fix_langevin_spin.h +++ b/src/SPIN/fix_langevin_spin.h @@ -39,7 +39,7 @@ class FixLangevinSpin : public Fix { protected: double *spi, *fmi; - double alpha_t, alpha_l; // transverse and longitudunal damping coeff. + double alpha_t; // transverse mag. damping double dts; // magnetic timestep double temp; // spin bath temperature double D,sigma; // bath intensity var. From eab737a45c9c32993880c78b97b60012b8ab526a Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 13 Feb 2018 13:06:10 -0700 Subject: [PATCH 056/158] Delete Co_PurjaPun_2012.eam.alloy --- examples/SPIN/Co_PurjaPun_2012.eam.alloy | 6006 ---------------------- 1 file changed, 6006 deletions(-) delete mode 100644 examples/SPIN/Co_PurjaPun_2012.eam.alloy diff --git a/examples/SPIN/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/Co_PurjaPun_2012.eam.alloy deleted file mode 100644 index 3af058baf7..0000000000 --- a/examples/SPIN/Co_PurjaPun_2012.eam.alloy +++ /dev/null @@ -1,6006 +0,0 @@ -Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) -Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. -Created on Wed Sep 26 17:29:54 2012 -1 Co -10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 -27 5.893320000000000e+01 2.507000000000000e+00 hcp - -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 - -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 - -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 - -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 - -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 - -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 - -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 -6.266613797925552e-02 - 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1.069732028902882e-06 1.020515399241352e-06 9.730112822753146e-07 9.271798002921477e-07 8.829815278752155e-07 - 8.403775374680640e-07 7.993293716485992e-07 7.597989809176624e-07 7.217487560416926e-07 6.851415619710593e-07 - 6.499407524191172e-07 6.161100929136179e-07 5.836137918783888e-07 5.524166028233452e-07 5.224836968385216e-07 - 4.937806609639881e-07 4.662735849361845e-07 4.399289991547822e-07 4.147139110260500e-07 3.905957813609555e-07 - 3.675425084859321e-07 3.455225231396512e-07 3.245046871736890e-07 3.044582778536548e-07 2.853530928283095e-07 - 2.671593859185241e-07 2.498478511400059e-07 2.333896726605378e-07 2.177564985206194e-07 2.029204500538344e-07 - 1.888541210793108e-07 1.755305458522738e-07 1.629232393506973e-07 1.510062144201093e-07 1.397539174372155e-07 - 1.291412703741045e-07 1.191437050672961e-07 1.097370923617762e-07 1.008977778162274e-07 9.260259669902208e-08 - 8.482883141984319e-08 7.755426670738778e-08 7.075715683240311e-08 6.441620467100832e-08 5.851063608240125e-08 - 5.302013495440350e-08 4.792483459927075e-08 4.320538955913144e-08 3.884291294265582e-08 3.481898425658018e-08 - 3.111569527451850e-08 2.771559342817648e-08 2.460171067137196e-08 2.175758348333717e-08 1.916719757773861e-08 - 1.681503457183268e-08 1.468607978947252e-08 1.276576812429566e-08 1.104003874048358e-08 9.495328649625366e-09 - 8.118528715645258e-09 6.897042498203040e-09 5.818760232281117e-09 4.872032311209139e-09 4.045732447740840e-09 - 3.329210679517489e-09 2.712284881132093e-09 2.185301687016959e-09 1.739076161987666e-09 1.364901589086205e-09 - 1.054599065845252e-09 8.004535320102697e-10 5.952414597054672e-10 4.322622496028902e-10 3.052766304104823e-10 - 2.085502003918036e-10 1.368642901349301e-10 8.546164059834664e-11 5.010215808832263e-11 2.705311520847365e-11 - 1.304599438344934e-11 5.339090781311160e-12 1.692041320615927e-12 3.321208355096226e-13 6.781366937015517e-15 From f409f4ff53750383cc36c6e0db1a51a380465c2d Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 13 Feb 2018 13:06:16 -0700 Subject: [PATCH 057/158] Commit JT 021318 --- doc/src/compute_spin.txt | 15 +- doc/src/fix_force_spin.txt | 2 +- doc/src/pair_spin.txt | 90 ------- doc/src/pair_spin_exchange.txt | 8 +- doc/src/pair_spin_soc_dmi.txt | 5 +- doc/src/tutorial_spin.txt | 255 ------------------ doc/utils/txt2html/README.html | 237 ---------------- examples/SPIN/bfo/in.spin.bfo | 14 +- examples/SPIN/cobalt/in.spin.cobalt | 8 +- .../SPIN/curie_temperature/in.spin.cobalt | 8 +- examples/SPIN/in.spin.bfo | 94 ------- examples/SPIN/in.spin.cobalt | 125 --------- examples/SPIN/in.spin.kagome | 126 --------- examples/SPIN/in.spin.read_data | 88 ------ examples/SPIN/in.spin.restart | 109 -------- examples/SPIN/iron/in.spin.iron | 8 +- examples/SPIN/nickel/in.spin.nickel | 8 +- examples/SPIN/prepare_vmd.sh | 91 ------- .../Norm_randXY_8x8x32.data | 0 examples/SPIN/read_restart/in.spin.read_data | 8 +- examples/SPIN/skyrmion/in.spin.skyrmion | 8 +- examples/SPIN/vmd_nano.vmd | 79 ------ src/SPIN/compute_spin.cpp | 17 +- 23 files changed, 56 insertions(+), 1347 deletions(-) delete mode 100644 doc/src/pair_spin.txt delete mode 100644 doc/src/tutorial_spin.txt delete mode 100644 doc/utils/txt2html/README.html delete mode 100644 examples/SPIN/in.spin.bfo delete mode 100644 examples/SPIN/in.spin.cobalt delete mode 100644 examples/SPIN/in.spin.kagome delete mode 100644 examples/SPIN/in.spin.read_data delete mode 100644 examples/SPIN/in.spin.restart delete mode 100755 examples/SPIN/prepare_vmd.sh rename examples/SPIN/{ => read_restart}/Norm_randXY_8x8x32.data (100%) delete mode 100644 examples/SPIN/vmd_nano.vmd diff --git a/doc/src/compute_spin.txt b/doc/src/compute_spin.txt index 9067a9859f..df75480430 100644 --- a/doc/src/compute_spin.txt +++ b/doc/src/compute_spin.txt @@ -10,14 +10,14 @@ compute spin command :h3 [Syntax:] -compute ID group-ID spin :pre +compute ID group-ID compute/spin :pre ID, group-ID are documented in "compute"_compute.html command -spin = style name of this compute command +compute/spin = style name of this compute command :ul [Examples:] -compute out_mag all spin +compute out_mag all compute/spin :pre [Description:] @@ -37,14 +37,13 @@ The sixth quantity is the magnetic energy. The simplest way to output the results of the compute spin calculation is to define some of the quantities as variables, and to use the thermo and -thermo_style commands, for example -for example: +thermo_style commands, for example: compute out_mag all compute/spin :pre -variable mag_z equal c_out_mag\[4\] -variable mag_norm equal c_out_mag\[5\] -variable temp_mag equal c_out_mag\[7\] :pre +variable mag_z equal c_out_mag\[3\] +variable mag_norm equal c_out_mag\[4\] +variable temp_mag equal c_out_mag\[6\] :pre thermo 10 thermo_style custom step v_mag_z v_mag_norm v_temp_mag :pre diff --git a/doc/src/fix_force_spin.txt b/doc/src/fix_force_spin.txt index 5e7cff571d..6ab207fda3 100644 --- a/doc/src/fix_force_spin.txt +++ b/doc/src/fix_force_spin.txt @@ -39,7 +39,7 @@ magnetic field: :c,image(Eqs/force_spin_zeeman.jpg) with mu0 the vacuum permeability, muB the Bohr magneton (muB = 5.788 eV/T -in metal units), +in metal units). Style {aniso} is used to simulate an easy axis or an easy plane for the magnetic spins in the defined group: diff --git a/doc/src/pair_spin.txt b/doc/src/pair_spin.txt deleted file mode 100644 index 602eec8ec3..0000000000 --- a/doc/src/pair_spin.txt +++ /dev/null @@ -1,90 +0,0 @@ - - - - -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Section_commands.html#comm) - -:line - -pair_style pair/spin/exchange command :h3 -pair_style pair/spin/dmi command :h3 -pair_style pair/spin/me command :h3 -pair_style pair/spin/soc command :h3 - - -[Syntax:] - -pair_style pair/spin/exchange cutoff -pair_style pair/spin/dmi cutoff -pair_style pair/spin/me cutoff -pair_style pair/spin/soc/neel cutoff :pre - -cutoff = global cutoff pair (distance units) :ulb,l - -:ule - -[Examples:] - -pair_style pair/spin/exchange 4.0 -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 -pair_coeff 1 2 exchange 4.0 0.0446928 0.003496 1.4885 :pre - -pair_style pair/spin/dmi 4.0 -pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 :pre - -pair_style pair/spin/soc/neel 4.0 -pair_coeff * * neel 4.0 -0.003330282 0.864159 2.13731 :pre - - -[Description:] - -Style {pair/spin} computes interactions between pairs of particles -that each have a spin. - - -The {pair/spin} style compute the short-range spin-spin interactions. - - -\begin\{equation\} -J_{i=0} = \sum_i \alpha -\end\{equation\} -$$\sum_{i=0}^n i^2 = \frac{(n^2+n)(2n+1)}{6}$$ - - -:c,image(Eqs/pair_lj.jpg) - -The {lj/cut} and {lj/cut/coul/long} pair styles support the use of the -{inner}, {middle}, and {outer} keywords of the "run_style -respa"_run_style.html command, meaning the pairwise forces can be - -:line - -[Restrictions:] - -All the {pair/spin} styles are part of the SPIN package. -These styles are only enabled if LAMMPS was built with this package. -See the "Making LAMMPS"_Section_start.html#start_3 section for more info. - -[Related commands:] - -"eam" - -"pair_coeff"_pair_coeff.html - -[Default:] none - -:line - -:link(Beaujouan1) -[(Beaujouan)] Beaujouan, Thibaudeau, and Barreteau, Phys Rev B, 86(17), 174409 (2012) - -:link(Perera2) -[(Perera)] Perera, Eisenbach, Nicholson, Stocks, and Landau, Phys Rev B, 93(6), 060402 (2016) diff --git a/doc/src/pair_spin_exchange.txt b/doc/src/pair_spin_exchange.txt index 95a9c98258..01bd2edc31 100644 --- a/doc/src/pair_spin_exchange.txt +++ b/doc/src/pair_spin_exchange.txt @@ -41,14 +41,16 @@ This function is defined as: where a, b and d are the three constant coefficients defined in the associated "pair_coeff" command. -The coefficients a, b, and c need to be fitted so that the function above matches with +The coefficients a, b, and d need to be fitted so that the function above matches with the value of the exchange interaction for the N neighbor shells taken into account. Examples and more explanations about this function and its parametrization are reported in "(Tranchida)"_#Tranchida1. -From this exchange interaction, each spin i will be submitted to a magnetic torque -omega and its associated atom to a force F, such as: +From this exchange interaction, each spin i will be submitted +to a magnetic torque omega, and its associated atom can be submitted to a +force F for spin-lattice calculations (see +"fix_integration_spin"_fix_integration_spin.html), such as: :c,image(Eqs/pair_spin_exchange_forces.jpg) diff --git a/doc/src/pair_spin_soc_dmi.txt b/doc/src/pair_spin_soc_dmi.txt index 010b645501..e669b7ccfd 100644 --- a/doc/src/pair_spin_soc_dmi.txt +++ b/doc/src/pair_spin_soc_dmi.txt @@ -24,6 +24,9 @@ pair_coeff 1 2 dmi 4.0 0.00109 0.0 0.0 1.0 :pre [Description:] +Styles {pair/spin/soc} compute pair interactions arising from the spin-orbit +coupling (soc). + Style {pair/spin/soc/dmi} computes the Dzyaloshinskii-Moriya (DM) interaction between pairs of magnetic spins: @@ -41,7 +44,7 @@ This function is defined as: where a, b and d are the three constant coefficients defined in the associated "pair_coeff" command. -The coefficients a, b, and c need to be fitted so that the function above matches with +The coefficients a, b, and d need to be fitted so that the function above matches with the value of the DM interaction for the N neighbor shells taken into account. diff --git a/doc/src/tutorial_spin.txt b/doc/src/tutorial_spin.txt deleted file mode 100644 index d81e82d448..0000000000 --- a/doc/src/tutorial_spin.txt +++ /dev/null @@ -1,255 +0,0 @@ - - - -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Section_commands.html#comm) - -:line - -Tutorial for the SPIN package in LAMMPS :h3 - -This tutorial explains how to use the spin dynamics in LAMMPS, -and to perform spin and spin--lattice simulations using the -SPIN package. As an illustration, input files are documented. -First of all, LAMMPS has to be compiled with the SPIN package -activated. Then, the data file and input scripts have to be -modified to include the magnetic spins and to handle them. - -:line - -[Overview of the spin and spin--lattice dynamics] - -At the atomic scale, magnetic materials can be seen as ensemble of -atoms, each one of them carying a magnetic moment, refered to as its -atomic spin. In ref "Antropov"_#Antropov, a formalism allowing to -simulate approximate classical spins, and to couple them to lattice -vibrations was introduced. Each of these spins is simulated via a -classical vector, associated to each magnetic atom, and whose -trajectory is defined by an equation of motion. -Lattice vibrations are simulated by the usual equations of MD. -A mechanical potential (EAM, Finnis-Siclair, or Dudarev-Derlet) ensure -the cohesion of the particles. The coupling between the magnetic and -lattice degrees of freedom is performed via the inter-atomic dependence -of the magnetic interactions. -:ole - - -:line - -[Preparation of the data file] - -For the mechanical potentials, the data file is similar to a standard LAMMPS -data file for {atom_style full}. The DPs and the {harmonic bonds} connecting -them to their DC should appear in the data file as normal atoms and bonds. - -For the magnetic interactions, no data file is necessary, every interaction -input will be define in the input file. :pre - - -:line - -[Basic input file] - -Up to know, spin simulations only accept the metal units. - -The atom style should be set to {spin}, so that you -can define atomic spin vectors. - - -The set group command defines the Lande factor (the norm) of -the magnetic vectors in a given group, and their initial -oriantation. The command is: - -set group A B C D E F :pre - -with A, B, C, D, E, and F the following input parameters: -A is set to all, or to the number of a specific and pre-defined -group of atoms, -B is set to {spin} or {spin/random}, depending on if the spins of -the group have to be initialized in a particulat direction, or randomly. - -If B is defined as {spin}, the C is the Lande factor for the spins of -the group, and [D,E,F] is the vector giving the direction for the -initialization. - -If B is defined as {spin/random}, C is a number giving the seed for the random -difinition of the directions, and D is the Lande factor of the spins -in this group. E and F are not defined. - -Examples: -set group all spin 1.72 1.0 0.0 0.0 -set group all spin/random 11 1.72 - -setting the initial direction of all spins, with a Lande factor of 1.72, -and either in the x direction, or randomly. :l - - -The pair style has to be set to {pair/spin}. The command is - -pair_style pair/spin A - -with A a global radius cutoff. - -The different pair interactions and their associated coefficients can then be -defined via the pair coeff command. - -pair_coeff A B C D E F G H - -where A and B are setting the pair concerned by this pair coeff command. -For example, A=1 and B=2 to set the pair coefficients between spins of -type 1 and spins of type 2. Use {*} for setting a pair coeffcient between -all pairs of spins. - -C defines the type of the interaction. It can be set to {exchange} for an -exchange interaction, {dmi} for a Dzyaloshinskii-Moriya (DM) interaction, or to -{me} for a magneto-electric (ME) interaction. - -If C is set to {exchange}, D is the radius cutoff (in Angtrom) associated -to the exchange interaction, and E, F and G are the three parameters of the -Bethe--Slater function (E in eV, F without dimension, and G in Angtrom). -H is not defined. - -If C is set to {dmi}, D is the radius cutoff (in Angtrom) associated to the DM -interaction, E is the intensity of the interaction in eV (which is also the -norm of the DM vector), and [F, G, H] are giving the direction of the DM -vector. - -If C is set to {me}, D is the radius cutoff (in Angtrom) associated to the ME -interaction, E is the intensity of the interaction in eV (which corresponds to -the intensity of the electric polarization), and [F, G, H] are giving the -direction of the polarization vector. - -Examples: -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 -pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 - -are setting an exchange interaction between every type of spins, with a radius -cutoff of 4.0 Angtrom, and E=0.0446928 eV, F=0.003496, and G=1.4885 Angtrom as -coefficient for the associated Bethe--Slater function, and a DM interaction -with a radius cutoff of 2.6 Angtrom, an intensity of 0.001 eV and a DM vector -in the direction [0.0 0.0 1.0]. :l - - -A fix has to be set to {force/spin} to define local magnetic forces, like the Zeeman -interaction or an anisotropic interaction. The command is: - -fix A B C D E F G H - -with A the label of the associated fix, B defining to which group of spins the -force is applied to, C defined as {force/spin} for magnetic local fixes, and -D defining the type of this fix. D can be equal to {zeeman} for a Zeeman interaction, -or to {anisotropy} for an anisotropic interaction. - -If D is set to {zeeman}, then E gives the intensity of the applied magnetic field (in -Tesla), and [F, G, H] the direction of this field. - -If is set to {anisotropy}, hen E gives the intensity of the anisotropic field (in eV), -and [F, G, H] the direction of this anisotropy. - -Examples: -fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -fix 2 all force/spin anisotropy 0.001 0.0 1.0 0.0 - -are setting two fixes, the first one, labelled 1, is applied to all spins and defines -a Zeeman interaction corresponding to a field of 1 Tesla in the z direction, whereas -the second fix, labelled 2, is also applied to all spins, and defines a uniaxial -anisotropy of intensity 0.001 eV, in the direction y. :l - - -To simulate the temperature effects, a fix has to be set to {langevin/spin}. The command -is - -fix A B C D E F G - -where A is the label of the associated fix, B defines to which spins the fix is applied, -and C is set equal to {langevin/spin}. Then, D defines the temperature of the random bath -(in K), E is the transverse magnetic damping (no dimension), F is a longitudinal magnetic -damping, and G the seed for the random variables. - -Note: the transverse damping is not implemented into LAMMPS yet. It is necessary for -micromagnetic simulations only. - -Examples: -fix 2 all langevin/spin 300.0 0.01 0.0 21 - -is setting a fix labelled as 2, which is connecting all spins to a random bath. The temperature -of this bath is set to 300 K, and the value of the transverse Gilbert damping is set to 0.01. -The seed is set to 21. - - -For LAMMPS to understand that the motion of spins has to be taken into account, one has to set -a fix to {nve/spin}. The command is: - -fix A B C D - -with A the label of this fix, B defining to which group of atoms this fix is applied to, C has -to be set to {nve/spin}, and D can be set to {serial} for a serial calculation, with one -processor only, or to {mpi} for a parallel calculation, with N processors. - -Example: -fix 3 all nve/spin mpi - -is setting a fix labelled 3, and applies it to all the particles. The calculation is running in -parallel as the option {mpi} is defined. - - -Two main outputs of the computed magnetic quntities can be performed. - -The first one is via a compute and a fix options. The compute command is defined as: - -compute A B C - -with A the label of this compute, B to which group of particles it is applied to, and finally, -the option {compute/spin} has to be set. -This compute is associated to a fix to define the output frequency and format. A typical command is: - -fix A B C D E F G H - -where A is the label of the fix, B the group of particles it is applied to, C defines the type of the -output fix, for example we chose to use {ave/time}, which can output every N timesteps, and perform -a time average over those steps. D, E, and F are the usual command of {ave/time}. G stands for the -magnetic quantities that are computed by {compute/spin}. Those quantities are: - -c_mag[1] Physical time (in ps) -c_mag[2] Magnetization along x (adim) -c_mag[3] Magnetization along y (adim) -c_mag[4] Magnetization along z (adim) -c_mag[5] Magnetization Norm (adim) -c_mag[6] Magnetic energy (in eV) -c_mag[7] Spin temperature (in K) - -And H stands for the output format, and is defined as in other . - -Example: -compute 1 all compute/spin -fix 3 all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] -file mag_output.dat format %20.16g - -is defining a compute of the magnetic quantities applied to all spins. The fix then outputs -every magnetic quantities every 10 time steps without performing any time average. These -quantities are stored in a file called mag_output.dat, with a special format (defined by %20.16g) - - -It is also possible to output the evolution of the spin configuration. This can be done with -the dump command. The only difference with a regular dump command is that the velocities -vi are replaced by the spin components spi. - -Example: -dump 1 all custom 100 dump_spin.lammpstrj type x y z spx spy spz - -is dumping every 100 timesteps the spin configuration in a file called dump_spin.lammpstrj. - - -:line - -:link(Antropov) -[(Antropov)] Antropov, Katsnelson, Harmon, Van Schilfgaarde, and Kusnezov, Phys Rev B, 54(2), 1019 (1996) - - diff --git a/doc/utils/txt2html/README.html b/doc/utils/txt2html/README.html deleted file mode 100644 index b92214425e..0000000000 --- a/doc/utils/txt2html/README.html +++ /dev/null @@ -1,237 +0,0 @@ - -

txt2html - a text to HTML conversion tool -

-

txt2html is a simple tool for converting text files into HTML files. -Text files can contain simple formatting and mark-up commands that -txt2html converts into HTML. -

- -

See the example.txt and example.html -files in the txt2html directory for examples of what all the -formatting commands and mark-up syntax end up looking like in HTML. -

- - - - - - -
- -

Syntax: -

-
txt2html file -
read from text file, write HTML to standard output -
txt2html file1 file2 file3 ... -
read each argument as text file, write one HTML file per argument -
-

Input files are first opened with the specified name. If that fails, -a ".txt" suffix is added. Output files are created with an ".html" -suffix, which is either added or replaces the ".txt" suffix. -

-
- -

Compiling: -

-

The source for txt2html is a single C++ file. Compile it by typing: -

-
g++ -o txt2html txt2html.cpp 
-
-
- -

How the tool works: -

-

txt2html reads a text file, one paragraph at a time. A paragraph -ends with: -

-
  • a blank line -
  • a line whose final word starts with ":" (a format string) -
  • the end of the file -
-

Any line in the paragraph which ends with "\" is concatenated to the -following line by removing the "\" character and following newline. -This can be useful for some of the formatting commands described below -that operate on individual lines in the paragraph. -

-

If a paragraph starts with a "<" character and ends with a ">" -character, it is treated as raw HTML and is written directly into the -output file. -

-

If a paragraph does not end with a format string, then it is -surrounded with HTML paragraph markers (<P> and </P>), -mark-up is performed, and the paragraph is written to the -output file. -

-

If the paragraph ends with a format string, then formatting -is performed, mark-up is performed, and the paragraph is -written to the output file. -

-
- -Formatting: - -

A format string is the last word of a paragraph if it starts with a -":" character. A format string contains one or more comma-separated -commands, like ":ulb,l" or ":c,h3". Note that a format string cannot -contain spaces, else it would not be the last word. An individual -command can have 0 or more arguments: -

-
  • b or line() = 0 arguments -
  • image(file) = 1 argument -
  • link(alias,value) = 2 or more comma-separated arguments -
-

Format commands add HTML markers at the beginning or end of the -paragraph and individual lines. Commands are processed in the order -they appear in the format string. Thus if two commands add HTML -markers to the beginning of the paragraph, the 2nd command's marker -will appear 2nd. The reverse is true at the end of the paragraph; the -2nd command's marker will appear 1st. Some comands, like line or -image make most sense if used as stand-alone commands without an -accompanying paragraph. -

-

Commands that format the entire paragraph: -

-
  • p --> surround the paragraph with <P> </P> -
  • b --> put <BR> at the end of the paragraph -
  • pre --> surround the paragraph with <PRE> </PRE> -
  • c --> surround the paragraph with <CENTER> </CENTER> -
  • h1,h2,h3,h4,h5,h6 --> surround the paragraph with <H1> </H1>, etc -
-

Commands that format the lines of the paragraph as a list: -

-
  • ul --> surround the paragraph with <UL> </UL>, put <LI> at start of every line -
  • ol --> surround the paragraph with <OL> </OL>, put <LI> at start of every line -
  • dl --> surround the paragraph with <DL> </DL>, alternate <DT> and <DD> at start of every line -
-

Commands that treat the paragraph as one entry in a list: -

-
  • l --> put <LI> at the beginning of the paragraph -
  • dt --> put <DT> at the beginning of the paragraph -
  • dd --> put <DD> at the beginning of the paragraph -
  • ulb --> put <UL> at the beginning of the paragraph -
  • ule --> put </UL> at the end of the paragraph -
  • olb --> put <OL> at the beginning of the paragraph -
  • ole --> put </OL> at the end of the paragraph -
  • dlb --> put <DL> at the beginning of the paragraph -
  • dle --> put </DL> at the end of the paragraph -
-

Commands applied to each line of the paragraph: -

-
  • all(p) --> surround each line with <P> </P> -
  • all(c) --> surround each line with <CENTER> </CENTER> -
  • all(b) --> append a <BR> to each line -
  • all(l) --> prepend a <LI> to each line -
-

Special commands (all HTML is inserted at beginning of paragraph): -

-
  • line --> insert a horizontal line = <HR> -
  • image(file) --> insert an image = <IMG SRC = "file"> -
  • image(file,link) --> insert an image that when clicked on goes to link -
  • link(name) --> insert a named link that can be referred to elsewhere (see mark-up) = <A NAME = "name"></A> -
  • link(alias,value) --> define a link alias that can be used elsewhere in this file (see mark-up) -
-

Table command: -

-
  • tb(c=3,b=5,w=100%,a=c) --> format the paragraph as a table -
-

Arguments within tb() can appear in any order and are all optional, -since they each have default values. -

-
  • c=N --> Make an N-column table. Treat the paragraph as one - long list of entries (separated by the separator character) and put - them into N columns one after the other. If N = 0, treat each line - of the paragraph as one row of the table with as many columns as - there are maximum entries in any line. Default is c=0. - -
  • s=: --> Use the character string following the equal sign as - the separator between entries. Default separator is a comma "," which - you cannot specify directly since the comma delimits the tb() arguments - -
  • b=N --> Create a border N pixels wide. If N is 0, there is no - border between or outside the cells. If N is 1, there is a minimal - border between and outside all cells. For N > 1, the border between - cells does not change but the outside border gets wider. Default is - b=1. - -
  • w=N or w=N% --> The first form makes each cell of the table at - least N pixels wide. The second form makes the entire table take up - N% of the width of the browser window. Default is w=0 which means - each cell will be just as wide as the text it contains. - -
  • a=X --> Align the entire table at the left, center, or right of the - browser window, for X = "l", "c", or "r". Default is a=c. - -
  • ea=X --> Align the text in each entry at the left, center, or - right of its cell, for X = "l", "c", or "r". Default is browser's - default (typically left). - -
  • eva=X --> Vertically align the text in each entry at the - top, middle, baseline, or bottom of its cell, for X = "t", "m", "ba", - or "bo". Default is browser's default (typically middle). - -
  • cwM=N or cwM=N% --> The first form makes column M be at least - N pixels wide. The second form makes column M take up N% of the - width of the browser window. This setting overrides the "w" - argument for column M. Only one column per table can be tweaked - with this argument. Default is no settings for any column. - -
  • caM=X --> Align the text in each entry of column M at the left, - center, or right of its cell, for X = "l", "c", or "r". This - setting overrides the "ea" argument for column M. Only one column - per table can be tweaked with this argument. Default is no settings - for any column. - -
  • cvaM=X --> Vertically align the text in each entry of column m - at the top, middle, baseline, or bottom of its cell, for X = "t", - "m", "ba", or "bo". This setting overrides the "eva" argument for - column M. Only one column per table can be tweaked with this - argument. Default is no settings for any column. -
-
- -Mark-up: - -

The text of the paragraph is scanned for special mark-up characters -which are converted into HTML. -

-

Bold and italic characters: -

-
  • "[" (left brace) --> turn-on bold by inserting a <B> -
  • "]" (right brace) --> turn-off bold by inserting a </B> -
  • "{" (left bracket) --> turn-on italics by inserting a <I> -
  • "}" (right bracket) --> turn-off italics by - inserting a </I>
- -

If a backspace '\' precedes any of the bold/italic mark-up characters, -then mark-up is not performed; the mark-up character is simply left in -the text. -

-

Links are inserted by enclosing a section of text in double quotes, -and appending an underscore to the ending quote, followed by the link. -The link ends when whitespace is found, except that trailing -punctuation characters (comma, period, semi-colon, colon, question -mark, exclamation point, parenthesis) are not considered part of the -link. -

-

A link of the form "text"_link becomes <A HREF = -"link">text</A> in the HTML output. The only exception is if -"link" is defined elsewhere in the file as an alias (see the link -command above). In that case, the value is used instead of the alias -name.

- -

With these rules, links can take several forms. -

-
  • "This links"_#abc to another part of this file which is -labeled with a :link(abc) command.
    -
  • "This links"_other.html to another file named other.html.
    -
  • "This links"_other.html#abc to another file which has an "abc" -location defined internally.
    -
  • "This links"_http://www.google.com to a WWW site.
    -
  • "This"_M12 could be used in place of any of the above forms. It -requires an alias like :link(M12,http://www.google.com) to be defined -elsewhere in the file.
- - diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index 91dd8aac8c..fcee62dd7c 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -35,15 +35,15 @@ fix 3 all integration/spin lattice no timestep 0.0002 -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke compute out_temp all temp -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] variable mag_force equal f_1 thermo_style custom step time v_magnorm v_emag temp etotal diff --git a/examples/SPIN/cobalt/in.spin.cobalt b/examples/SPIN/cobalt/in.spin.cobalt index 8d1ac3c557..2e9b27ea0d 100644 --- a/examples/SPIN/cobalt/in.spin.cobalt +++ b/examples/SPIN/cobalt/in.spin.cobalt @@ -44,10 +44,10 @@ compute out_pe all pe compute out_ke all ke compute out_temp all temp -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] variable mag_force equal f_1 thermo_style custom step time v_magnorm v_emag temp etotal diff --git a/examples/SPIN/curie_temperature/in.spin.cobalt b/examples/SPIN/curie_temperature/in.spin.cobalt index 09ac4abb0b..682baf9418 100644 --- a/examples/SPIN/curie_temperature/in.spin.cobalt +++ b/examples/SPIN/curie_temperature/in.spin.cobalt @@ -44,10 +44,10 @@ compute out_pe all pe compute out_ke all ke compute out_temp all temp -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] variable mag_force equal f_1 thermo_style custom step time v_magnorm v_emag temp etotal diff --git a/examples/SPIN/in.spin.bfo b/examples/SPIN/in.spin.bfo deleted file mode 100644 index bf42a31c67..0000000000 --- a/examples/SPIN/in.spin.bfo +++ /dev/null @@ -1,94 +0,0 @@ -################### -#######Init######## -################### - -clear -units metal -dimension 3 -boundary p p p - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -#why? -atom_modify map array - - -########################### -#######Create atoms######## -########################### - -#Lattice constant of sc Iron atoms of BFO -lattice sc 3.96 -region box block 0.0 34.0 0.0 34.0 0.0 5.0 -create_box 1 box -create_atoms 1 box - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. -mass 1 1.0 - -#Setting spins orientation and moment -set group all spin/random 11 2.50 -#set group all spin 2.50 1.0 0.0 0.0 - -#Magnetic interactions for BFO -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -pair_style hybrid/overlay pair/spin/exchange 6.0 pair/spin/me 4.5 -pair_coeff * * pair/spin/exchange exchange 6.0 -0.01575 0.0 1.965 -pair_coeff * * pair/spin/me me 4.5 0.00109 1.0 1.0 1.0 -#pair_coeff * * pair/spin/soc/dmi dmi 4.5 0.001 1.0 1.0 1.0 - -#Define a skin distance, update neigh list every -neighbor 0.0 bin -neigh_modify every 10 check yes delay 20 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -#fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -fix 1 all force/spin anisotropy 0.0000035 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.0 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all integration/spin serial lattice no - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] -variable mag_force equal f_1 - -thermo 10 -thermo_style custom step time v_magnorm v_emag temp etotal -thermo_modify format float %20.15g - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 100 dump_spin_BFO.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 50000 - diff --git a/examples/SPIN/in.spin.cobalt b/examples/SPIN/in.spin.cobalt deleted file mode 100644 index 4b0d7c3e64..0000000000 --- a/examples/SPIN/in.spin.cobalt +++ /dev/null @@ -1,125 +0,0 @@ -################### -#######Init######## -################### - -clear -units metal -dimension 3 -#boundary p p p -boundary p p p - -#newton off - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -atom_modify map array - -########################### -#######Create atoms######## -########################### - -lattice fcc 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -create_atoms 1 box - -####################### -#######Settings######## -####################### - -#isolating 1 atom into a group -group single_spin id 10 - -#Setting one or more properties of one or more atoms. -mass 1 58.93 - -#Setting spins orientation and moment -set group all spin/random 31 1.72 -#set group all spin 1.72 0.0 0.0 1.0 -#set group single_spin spin/random 11 1.72 - -#velocity all create 200 4928459 rot yes dist gaussian -velocity all create 200 4928459 rot yes dist gaussian - -#Magneto-mechanic interactions for bulk fcc Cobalt -#pair_style pair/spin/exchange 4.0 -#pair_style eam/alloy -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 - -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co -#pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co - -#pair_style pair/spin/exchange 4.0 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -#pair_coeff * * exchange 4.0 -0.0446928 0.003496 1.4885 -#pair_coeff * * exchange 4.0 0.0 0.003496 1.4885 -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -#pair_coeff * * pair/spin/exchange exchange 2.5 0.0446928 0.003496 1.4885 -#pair_coeff * * pair/spin/exchange exchange 4.0 0.0 0.003496 1.4885 - -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 - -#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0 0.864159 2.13731 - -#Define a skin distance, update neigh list every -neighbor 0.1 bin -neigh_modify every 10 check yes delay 20 -#neighbor 1.0 bin -#neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -#fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all integration/spin lattice yes -#fix 3 all integration/spin lattice no - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] -variable mag_force equal f_1 -#variable test equal etotal-0.5*c_out_mag[6] - -thermo 10 -thermo_style custom step time v_magnorm v_emag temp etotal -thermo_modify format float %20.15g - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 10 -#run 1000 - diff --git a/examples/SPIN/in.spin.kagome b/examples/SPIN/in.spin.kagome deleted file mode 100644 index c51c35ff73..0000000000 --- a/examples/SPIN/in.spin.kagome +++ /dev/null @@ -1,126 +0,0 @@ -################### -#######Init######## -################### - -clear -#setting units to metal (Ang, picosecs, eV, ...): -units metal - -#setting dimension of the system (N=2 or 3): -dimension 3 - -#setting boundary conditions. (p for periodic, f for fixed, ...) -boundary p p p -#boundary f f f - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -#why? -atom_modify map array - -#newton off for pair spin in SEQNEI -#newton off off - -########################### -#######Create atoms######## -########################### - -#Lattice constant of fcc Cobalt -lattice fcc 3.54 -#lattice sc 2.50 - -#Test Kagome -#variable a equal sqrt(3.0)/8.0 -#variable b equal 3.0*sqrt(3.0)/8.0 -#variable c equal sqrt(3.0)/4.0 - -#lattice custom 2.5 a1 1.0 0.0 0.0 & -# a2 0.0 1.0 0.0 & -# a3 0.0 0.0 1.0 & -# basis 0.0 $a 0.0 & -# basis 0.25 $a 0.0 & -# basis 0.375 0.0 0.0 & -# basis 0.25 $b 0.0 & -# basis 0.5 $b 0.0 & -# basis 0.625 $c 0.0 - -#Defining a geometric region of space. Sets ID(user's choice), style(block, sphere, ...), then, args depends on the style chosen -#(for block, one has x0, xf, y0, yf, z0, zf, in distance units) -region box block 0.0 5.0 0.0 5.0 0.0 5.0 - -#Creating a simulation box based on the specified region. Entries: number of atom types and box ref. -create_box 1 box - -#Creating atoms (or molecules) on a lattice, or a single atom (or molecule), ... -#Entries: atom type, -create_atoms 1 box - -#Replicating NxNxN the entire set of atoms -#replicate 1 1 1 - - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. -#Setting mass -mass 1 1.0 -#set group all mass 1.0 -#Setting spins orientation and moment -#set group all spin/random 11 1.72 -set group all spin 1.72 1.0 0.0 0.0 - -#Magnetic exchange interaction coefficient for bulk fcc Cobalt -pair_style pair/spin 4.0 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * exchange 4.0 0.0446928 0.003496 1.4885 -#type i and j | interaction type | cutoff | Int (eV) | [dx,dy,dz] (for DMI and ME) -#pair_coeff * * dmi 2.6 0.001 0.0 0.0 1.0 -#pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 0.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 1.0 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.001 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy -0.1 0.0 0.0 1.0 -#fix 1 all force/spin anisotropy 0.1 0.0 1.0 0.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 1.0 0.1 0.0 21 -#fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all nve/spin mpi - -#compute real time, total magnetization, magnetic energy, and spin temperature -#Iteration | Time | Mx | My | Mz | |M| | Em | Tm -compute mag all compute/spin -fix outmag all ave/time 1 1 10 c_mag[1] c_mag[2] c_mag[3] c_mag[4] c_mag[5] c_mag[6] c_mag[7] file mag_Co_nodamp.dat format %20.16g - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 100 dump_spin_T100.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 2000 -#run 1 - diff --git a/examples/SPIN/in.spin.read_data b/examples/SPIN/in.spin.read_data deleted file mode 100644 index 81d654ad5b..0000000000 --- a/examples/SPIN/in.spin.read_data +++ /dev/null @@ -1,88 +0,0 @@ -################### -#######Init######## -################### - -clear -units metal -dimension 3 -boundary p p p -#boundary f f f - -#setting atom_style to spin: -atom_style spin - -atom_modify map array - -########################### -#######Create atoms######## -########################### - -read_data ../examples/SPIN/Norm_randXY_8x8x32_test.data - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. -mass 1 58.93 - -#velocity all create 200 4928459 rot yes dist gaussian - -#Magneto-mechanic interactions for bulk fcc Cobalt -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 - -# cobalt eam potential -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co - -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all integration/spin serial - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] -variable mag_force equal f_1 - -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 10 -#run 10000 - diff --git a/examples/SPIN/in.spin.restart b/examples/SPIN/in.spin.restart deleted file mode 100644 index bd9e0716e9..0000000000 --- a/examples/SPIN/in.spin.restart +++ /dev/null @@ -1,109 +0,0 @@ -################### -#######Init######## -################### - -clear -units metal -dimension 3 -boundary p p p -#boundary f f f - -#newton off - -#setting atom_style to spin: -atom_style spin - -#Define sort for paramagnetic simulations (if no pair interaction) -#atom_modify sort 1000 4.0 - -atom_modify map array - -########################### -#######Create atoms######## -########################### - -lattice fcc 3.54 -region box block 0.0 5.0 0.0 5.0 0.0 5.0 -create_box 1 box -#create_atoms 1 box - -#read_dump dump_cobalt.lammpstrj 500 x y z vx vy vz box yes -read_dump ../examples/SPIN/Norm_randXY_8x8x32.dump 0 x y z box yes - -create_atoms 1 box - -####################### -#######Settings######## -####################### - -#isolating 1 atom into a group -group single_spin id 10 - -#Setting one or more properties of one or more atoms. -mass 1 58.93 - -#Setting spins orientation and moment -#set group all spin/random 31 1.72 -set group all spin 1.72 0.0 0.0 1.0 -set group single_spin spin/random 11 1.72 - -velocity all create 200 4928459 rot yes dist gaussian - -#Magneto-mechanic interactions for bulk fcc Cobalt -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 - -# cobalt eam potential -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co - -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -fix 2 all langevin/spin 0.0 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all integration/spin serial - -#Setting the timestep for the simulation (in ps) -timestep 0.0001 - -################## -#######run######## -################## - -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp - -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] -variable mag_force equal f_1 - -thermo 10 -thermo_style custom step time v_magnorm v_emag v_tmag temp etotal -thermo_modify format float %20.15g - -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 20 dump.lammpstrj type x y z spx spy spz - -#Running the simulations for N timesteps -run 100 -#run 10000 - diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 254c094bd8..84279424f8 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -44,10 +44,10 @@ compute out_pe all pe compute out_ke all ke compute out_temp all temp -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] variable mag_force equal f_1 thermo_style custom step time v_magnorm v_emag temp etotal diff --git a/examples/SPIN/nickel/in.spin.nickel b/examples/SPIN/nickel/in.spin.nickel index 09ac4abb0b..682baf9418 100644 --- a/examples/SPIN/nickel/in.spin.nickel +++ b/examples/SPIN/nickel/in.spin.nickel @@ -44,10 +44,10 @@ compute out_pe all pe compute out_ke all ke compute out_temp all temp -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] variable mag_force equal f_1 thermo_style custom step time v_magnorm v_emag temp etotal diff --git a/examples/SPIN/prepare_vmd.sh b/examples/SPIN/prepare_vmd.sh deleted file mode 100755 index fa62c6e109..0000000000 --- a/examples/SPIN/prepare_vmd.sh +++ /dev/null @@ -1,91 +0,0 @@ -#!/bin/bash -# example prepare_vmd.sh /home/jtranch/Documents/lammps/src/dump_VSRSV.lammpstrj -# you will get a return file - -echo "vmd script for file $1 is preparing..." - -timestamp(){ - date +%s -} - -TS=$(timestamp) -FILE=view_${TS}.vmd - -cat >${FILE} <] [resolution ] [radius ] [filled ]"} - # defaults - set scale 2.0 - set res 50 - set radius 0.1 - set filled yes - - if {[llength \$args] < 3} { - error "wrong # args: should be \$usage" - } - set mol [lindex \$args 0] - set center [lindex \$args 1] - set vector [lindex \$args 2] - if {[llength \$center] != 3 || [llength \$vector] != 3} { - error "wrong type of args: should be \$usage" - } - - foreach {flag value} [lrange \$args 3 end] { - switch -glob \$flag { - scale {set scale \$value} - res* {set res \$value} - rad* {set radius \$value} - fill* {set filled \$value} - default {error "unknown option '\$flag': should be \$usage" } - } - } - - set vechalf [vecscale [expr \$scale * 0.5] \$vector] - return [list \\ - [graphics \$mol color yellow]\\ - [graphics \$mol cylinder [vecsub \$center \$vechalf]\\ - [vecadd \$center [vecscale 0.7 \$vechalf]] \\ - radius \$radius resolution \$res filled \$filled] \\ - [graphics \$mol color orange]\\ - [graphics \$mol cone [vecadd \$center [vecscale 0.6 \$vechalf]] \\ - [vecadd \$center \$vechalf] radius [expr \$radius * 2.5] \\ - resolution \$res]] -} - -proc vmd_draw_spin {args} { - global molid - graphics \$molid delete all - set frame [molinfo \$molid get frame] - set natoms [molinfo \$molid get numatoms] - for {set i 0} {\$i < \$natoms} {incr i} { - set sel [atomselect top "index \$i"] - set coords [lindex [\$sel get {x y z}] \$molid] - set velocities [lindex [\$sel get {vx vy vz}] \$molid] - draw vector \$coords \$velocities - set uvx [lindex [\$sel get {vx}] \$molid] - set uvy [lindex [\$sel get {vy}] \$molid] - set uvz [lindex [\$sel get {vz}] \$molid] - \$sel set user [vecadd [vecadd [vecscale \$uvy \$uvy] [vecscale \$uvz \$uvz] ] [vecscale \$uvx \$uvx]] - \$sel set user \$uvy - #draw vector \$coords {0.0 uvy 0.0} - } - #pbc box -color 3 -} - -proc enable_trace {} { - global vmd_frame - trace variable vmd_frame([molinfo top]) w vmd_draw_spin -} - -set molid [mol addfile {$1} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] -scale by 0.5 -animate style Loop -enable_trace -EOF -echo "$FILE is ready..." diff --git a/examples/SPIN/Norm_randXY_8x8x32.data b/examples/SPIN/read_restart/Norm_randXY_8x8x32.data similarity index 100% rename from examples/SPIN/Norm_randXY_8x8x32.data rename to examples/SPIN/read_restart/Norm_randXY_8x8x32.data diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 7e9519ae3f..853b059d27 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -69,10 +69,10 @@ compute out_pe all pe compute out_ke all ke compute out_temp all temp -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] variable mag_force equal f_1 thermo 10 diff --git a/examples/SPIN/skyrmion/in.spin.skyrmion b/examples/SPIN/skyrmion/in.spin.skyrmion index 4897dc48a2..a0d4e8c1d4 100644 --- a/examples/SPIN/skyrmion/in.spin.skyrmion +++ b/examples/SPIN/skyrmion/in.spin.skyrmion @@ -66,10 +66,10 @@ timestep 0.0002 # define output and run compute out_mag all compute/spin -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] variable mag_force equal f_1 thermo_style custom step time v_magnorm v_emag etotal diff --git a/examples/SPIN/vmd_nano.vmd b/examples/SPIN/vmd_nano.vmd deleted file mode 100644 index f9e3454270..0000000000 --- a/examples/SPIN/vmd_nano.vmd +++ /dev/null @@ -1,79 +0,0 @@ -proc vmd_draw_arrow {mol start end} { - set middle [vecadd $start [vecscale 0.9 [vecsub $end $start]]] - graphics $mol cylinder $start $middle radius 0.05 - graphics $mol cone $middle $end radius 0.01 color 3 -} - -proc vmd_draw_vector {args} { - set usage {"draw vector {x1 y1 z1} {x2 y2 z2} [scale ] [resolution ] [radius ] [filled ]"} - # defaults - set scale 2.0 - set res 50 - set radius 0.1 - set filled yes - - if {[llength $args] < 3} { - error "wrong # args: should be $usage" - } - set mol [lindex $args 0] - set center [lindex $args 1] - set vector [lindex $args 2] - if {[llength $center] != 3 || [llength $vector] != 3} { - error "wrong type of args: should be $usage" - } - - foreach {flag value} [lrange $args 3 end] { - switch -glob $flag { - scale {set scale $value} - res* {set res $value} - rad* {set radius $value} - fill* {set filled $value} - default {error "unknown option '$flag': should be $usage" } - } - } - - set vechalf [vecscale [expr $scale * 0.5] $vector] - return [list \ - [graphics $mol color yellow]\ - [graphics $mol cylinder [vecsub $center $vechalf]\ - [vecadd $center [vecscale 0.7 $vechalf]] \ - radius $radius resolution $res filled $filled] \ - [graphics $mol color orange]\ - [graphics $mol cone [vecadd $center [vecscale 0.6 $vechalf]] \ - [vecadd $center $vechalf] radius [expr $radius * 2.5] \ - resolution $res]] -} - -proc vmd_draw_spin {args} { - global molid - graphics $molid delete all - set frame [molinfo $molid get frame] - set natoms [molinfo $molid get numatoms] - for {set i 0} {$i < $natoms} {incr i} { - set sel [atomselect top "index $i"] -# set sel [atomselect top "index 1200"] - set coords [lindex [$sel get {x y z}] $molid] - set velocities [lindex [$sel get {vx vy vz}] $molid] - draw vector $coords $velocities - set uvx [lindex [$sel get {vx}] $molid] - set uvy [lindex [$sel get {vy}] $molid] - set uvz [lindex [$sel get {vz}] $molid] - $sel set user [vecadd [vecadd [vecscale $uvy $uvy] [vecscale $uvz $uvz] ] [vecscale $uvx $uvx]] - $sel set user $uvy - #draw vector $coords {0.0 uvy 0.0} - } - #pbc box -color 3 -} - -proc enable_trace {} { - global vmd_frame - trace variable vmd_frame([molinfo top]) w vmd_draw_spin - } - -set molid [mol addfile {/home/jtranch/Documents/lammps/src/dump.lammpstrj} type {lammpstrj} autobonds off first 0 last -1 step 1 waitfor all] -scale by 0.5 -animate style Loop -enable_trace - - - diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index fc308b8124..697035786f 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -41,7 +41,7 @@ ComputeSpin::ComputeSpin(LAMMPS *lmp, int narg, char **arg) : if ((narg != 3) && (narg != 4)) error->all(FLERR,"Illegal compute compute/spin command"); vector_flag = 1; - size_vector = 7; + size_vector = 6; extvector = 0; init(); @@ -133,13 +133,12 @@ void ComputeSpin::compute_vector() spintemperature = hbar*tempnumtot; spintemperature /= (kb*tempdenomtot); - vector[0] = invoked_vector*update->dt; - vector[1] = magtot[0]; - vector[2] = magtot[1]; - vector[3] = magtot[2]; - vector[4] = magtot[3]; - vector[5] = magenergytot*hbar; - vector[6] = spintemperature; + vector[0] = magtot[0]; + vector[1] = magtot[1]; + vector[2] = magtot[2]; + vector[3] = magtot[3]; + vector[4] = magenergytot*hbar; + vector[5] = spintemperature; } @@ -149,6 +148,6 @@ void ComputeSpin::compute_vector() void ComputeSpin::allocate() { - memory->create(vector,7,"compute/spin:vector"); + memory->create(vector,6,"compute/spin:vector"); } From 86cfbb3010877804f87a220007b44e726b025dee Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 13 Feb 2018 13:06:37 -0700 Subject: [PATCH 058/158] Delete in.spin.read_data --- examples/SPIN/read_restart/in.spin.read_data | 96 ++++++-------------- 1 file changed, 29 insertions(+), 67 deletions(-) diff --git a/examples/SPIN/read_restart/in.spin.read_data b/examples/SPIN/read_restart/in.spin.read_data index 853b059d27..3a49dd4a33 100644 --- a/examples/SPIN/read_restart/in.spin.read_data +++ b/examples/SPIN/read_restart/in.spin.read_data @@ -1,88 +1,50 @@ -################### -#######Init######## -################### - +# start a spin-lattice simulation from a data file clear -units metal -dimension 3 -boundary p p p -#boundary f f f +units metal +dimension 3 +boundary p p p -#setting atom_style to spin: -atom_style spin +atom_style spin -atom_modify map array +# necessary for the serial algorithm (sametag) +atom_modify map array -########################### -#######Create atoms######## -########################### +read_data ../examples/SPIN/read_restart/Norm_randXY_8x8x32.data -read_data ../examples/SPIN/Norm_randXY_8x8x32_test.data - -####################### -#######Settings######## -####################### - -#Setting one or more properties of one or more atoms. mass 1 58.93 -#velocity all create 200 4928459 rot yes dist gaussian +# define magneto-mechanical potentials and forces +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/read_restart/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -#Magneto-mechanic interactions for bulk fcc Cobalt -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +neighbor 1.0 bin +neigh_modify every 1 check no delay 0 -# cobalt eam potential -pair_coeff * * eam/alloy ../examples/SPIN/Co_PurjaPun_2012.eam.alloy Co +fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 -#type i and j | interaction type | cutoff | J1 (eV) | J2 (adim) | J3 (Ang) (for Exchange) -pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 - -#type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 - -#Define a skin distance, update neigh list every -#neighbor 1.0 bin -#neigh_modify every 10 check yes delay 20 -neighbor 1.0 bin -neigh_modify every 1 check no delay 0 - -#Magnetic field fix -#Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 - -#Fix Langevin spins (merging damping and temperature) -#Temp | Alpha_trans | Alpha_long | Seed -fix 2 all langevin/spin 0.0 0.0 21 - -#Magnetic integration fix -fix 3 all integration/spin serial - -#Setting the timestep for the simulation (in ps) +fix 3 all nve/spin lattice yes timestep 0.0001 -################## -#######run######## -################## +# define outputs and computes -compute out_mag all compute/spin -compute out_pe all pe -compute out_ke all ke -compute out_temp all temp +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp -variable magz equal c_out_mag[3] -variable magnorm equal c_out_mag[4] -variable emag equal c_out_mag[5] -variable tmag equal c_out_mag[6] -variable mag_force equal f_1 +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo 10 thermo_style custom step time v_magnorm v_emag v_tmag temp etotal thermo_modify format float %20.15g -#Dump the positions and spin directions of magnetic particles (vmd format) -dump 1 all custom 1 dump.lammpstrj type x y z spx spy spz +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 100 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7] -#Running the simulations for N timesteps -run 10 -#run 10000 +run 100 From fa499ff95d47734d0793b7e40581435934fa8168 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 13 Feb 2018 13:10:46 -0700 Subject: [PATCH 059/158] Commit JT 021318 --- examples/SPIN/bfo/in.spin.bfo | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index fcee62dd7c..4f82a9f160 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -49,7 +49,7 @@ variable mag_force equal f_1 thermo_style custom step time v_magnorm v_emag temp etotal thermo 50 -dump 1 all custom 100 dump_spin_BFO.lammpstrj type x y z spx spy spz +dump 1 all custom 50 dump_spin_BFO.lammpstrj type x y z spx spy spz run 20000 From 7990826ca288030ba2dcaf8aeae24f1397145639 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 15 Feb 2018 15:29:46 -0700 Subject: [PATCH 060/158] Commit JT 021518 --- doc/src/pair_spin_soc_neel.txt | 85 +++++ examples/SPIN/bfo/in.spin.bfo | 2 +- examples/SPIN/cobalt/in.spin.cobalt | 2 +- examples/SPIN/dev/in.spin.cobalt | 31 +- src/SPIN/compute_spin.cpp | 4 +- src/SPIN/pair_spin_soc_landau.cpp | 483 ---------------------------- src/SPIN/pair_spin_soc_landau.h | 84 ----- src/SPIN/pair_spin_soc_neel.cpp | 268 +++++++++++---- src/SPIN/pair_spin_soc_neel.h | 10 +- 9 files changed, 317 insertions(+), 652 deletions(-) create mode 100644 doc/src/pair_spin_soc_neel.txt delete mode 100755 src/SPIN/pair_spin_soc_landau.cpp delete mode 100755 src/SPIN/pair_spin_soc_landau.h diff --git a/doc/src/pair_spin_soc_neel.txt b/doc/src/pair_spin_soc_neel.txt new file mode 100644 index 0000000000..5f24234d0c --- /dev/null +++ b/doc/src/pair_spin_soc_neel.txt @@ -0,0 +1,85 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +pair_style pair/spin/soc/neel command :h3 + +[Syntax:] + +pair_style pair/spin/soc/neel cutoff :pre + +cutoff = global cutoff pair (distance in metal units) :ulb,l + +:ule + +[Examples:] + +pair_style pair/spin/soc/neel 4.0 +pair_coeff * * neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 +pair_coeff 1 2 neel 4.0 0.0048 0.234 1.168 0.0 0.0 1.0 :pre + +[Description:] + +Styles {pair/spin/soc} compute pair interactions arising from the spin-orbit +coupling (soc). + +Style {pair/spin/soc/neel} computes the Neel pair anisotropy model +between pairs of magnetic spins: + +:c,image(Eqs/pair_spin_soc_dmi_interaction.jpg) + +where si and sj are two neighboring magnetic spins of two particles, +rij = ri - rj is the inter-atomic distance between the two particles, +and D(rij) is the DM vector defining the intensity and the +sign of the exchange interaction. + +This function is defined as: + +:c,image(Eqs/pair_spin_exchange_function.jpg) + +where a, b and d are the three constant coefficients defined in the associated +"pair_coeff" command. + +The coefficients a, b, and d need to be fitted so that the function above matches with +the value of the DM interaction for the N neighbor shells taken +into account. + +Examples and more explanations about this function and its parametrization are reported +in "(Tranchida)"_#Tranchida1. + +From this DM interaction, each spin i will be submitted to a magnetic torque +omega and its associated atom to a force F (for spin-lattice calculations only), +such as: + +:c,image(Eqs/pair_spin_soc_dmi_forces.jpg) + +with h the Planck constant (in metal units). + +More details about the derivation of these torques/forces are reported in +"(Tranchida)"_#Tranchida1. + +:line + +[Restrictions:] + +All the {pair/spin} styles are part of the SPIN package. +These styles are only enabled if LAMMPS was built with this package, and +if the atom_style "spin" was declared. +See the "Making LAMMPS"_Section_start.html#start_3 section for more info. + +[Related commands:] + +"atom_style spin"_atom_style.html, "pair_coeff"_pair_coeff.html, +"pair_eam"_pair_eam.html, + +[Default:] none + +:line + +:link(Tranchida1) +[(Tranchida)]https://arxiv.org/abs/1801.10233 + diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index 4f82a9f160..66e0f3f785 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -51,5 +51,5 @@ thermo 50 dump 1 all custom 50 dump_spin_BFO.lammpstrj type x y z spx spy spz -run 20000 +run 5000 diff --git a/examples/SPIN/cobalt/in.spin.cobalt b/examples/SPIN/cobalt/in.spin.cobalt index 2e9b27ea0d..74523dfb70 100644 --- a/examples/SPIN/cobalt/in.spin.cobalt +++ b/examples/SPIN/cobalt/in.spin.cobalt @@ -55,5 +55,5 @@ thermo 10 #dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz -run 1000 +run 10 diff --git a/examples/SPIN/dev/in.spin.cobalt b/examples/SPIN/dev/in.spin.cobalt index 2ec13f2cef..bdb71523e0 100644 --- a/examples/SPIN/dev/in.spin.cobalt +++ b/examples/SPIN/dev/in.spin.cobalt @@ -48,8 +48,8 @@ velocity all create 200 4928459 rot yes dist gaussian #Magneto-mechanic interactions for bulk fcc Cobalt #pair_style pair/spin/exchange 4.0 #pair_style eam/alloy -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co @@ -67,7 +67,10 @@ pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 #pair_coeff * * me 2.6 0.01 1.0 1.0 1.0 #type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) -pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 +#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 + +#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + #pair_coeff * * pair/spin/soc/neel neel 4.0 0.0 0.864159 2.13731 #Define a skin distance, update neigh list every @@ -78,13 +81,13 @@ neigh_modify every 10 check yes delay 20 #Magnetic field fix #Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 +fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed #fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.0 21 +fix 2 all langevin/spin 0.0 0.1 21 #Magnetic integration fix fix 3 all integration/spin lattice yes @@ -105,16 +108,16 @@ compute out_pe all pe compute out_ke all ke compute out_temp all temp -variable magz equal c_out_mag[4] -variable magnorm equal c_out_mag[5] -variable emag equal c_out_mag[6] -variable tmag equal c_out_mag[7] -variable mag_force equal f_1 -#variable test equal etotal-0.5*c_out_mag[6] +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] thermo 50 -#thermo_style custom step time v_magnorm v_tmag temp etotal -thermo_style custom step time pe ke v_emag etotal +thermo_style custom step time v_magx v_magy v_magy v_magnorm v_emag v_tmag +#thermo_style custom step time pe ke v_emag thermo_modify format float %20.15g #Dump the positions and spin directions of magnetic particles (vmd format) @@ -122,5 +125,5 @@ thermo_modify format float %20.15g #Running the simulations for N timesteps #run 10 -run 200000 +run 100 diff --git a/src/SPIN/compute_spin.cpp b/src/SPIN/compute_spin.cpp index 697035786f..7dbf7b05ab 100644 --- a/src/SPIN/compute_spin.cpp +++ b/src/SPIN/compute_spin.cpp @@ -71,7 +71,7 @@ void ComputeSpin::compute_vector() { int i, index; int countsp, countsptot; - double mag[3], magtot[3]; + double mag[4], magtot[4]; double magenergy, magenergytot; double tempnum, tempnumtot; double tempdenom, tempdenomtot; @@ -128,7 +128,7 @@ void ComputeSpin::compute_vector() double scale = 1.0/countsptot; magtot[0] *= scale; magtot[1] *= scale; - magtot[2] *= scale; + magtot[2] *= scale; magtot[3] = sqrt((magtot[0]*magtot[0])+(magtot[1]*magtot[1])+(magtot[2]*magtot[2])); spintemperature = hbar*tempnumtot; spintemperature /= (kb*tempdenomtot); diff --git a/src/SPIN/pair_spin_soc_landau.cpp b/src/SPIN/pair_spin_soc_landau.cpp deleted file mode 100755 index 2beebb47f5..0000000000 --- a/src/SPIN/pair_spin_soc_landau.cpp +++ /dev/null @@ -1,483 +0,0 @@ -/* ---------------------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -/* ------------------------------------------------------------------------ - Contributing authors: Julien Tranchida (SNL) - Aidan Thompson (SNL) -------------------------------------------------------------------------- */ - -#include -#include -#include - -#include "atom.h" -#include "comm.h" -#include "error.h" -#include "force.h" -#include "pair_hybrid.h" -#include "neighbor.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "math_const.h" -#include "memory.h" -#include "pair_spin_soc_landau.h" -#include "update.h" - -using namespace LAMMPS_NS; -using namespace MathConst; - -/* ---------------------------------------------------------------------- */ - -PairSpinSocLandau::PairSpinSocLandau(LAMMPS *lmp) : Pair(lmp) -{ - hbar = force->hplanck/MY_2PI; - - newton_pair_spin = 0; // no newton pair for now => to be corrected - // newton_pair = 0; - - single_enable = 0; - soc_neel_flag = 0; - - no_virial_fdotr_compute = 1; -} - -/* ---------------------------------------------------------------------- */ - -PairSpinSocLandau::~PairSpinSocLandau() -{ - if (allocated) { - memory->destroy(setflag); - - memory->destroy(cut_soc_landau); - memory->destroy(K1); - memory->destroy(K1_mech); - memory->destroy(K2); - memory->destroy(K3); - - memory->destroy(cutsq); - } -} - -/* ---------------------------------------------------------------------- */ - -void PairSpinSocLandau::compute(int eflag, int vflag) -{ - int i,j,ii,jj,inum,jnum,itype,jtype; - double evdwl, ecoul; - double xi[3], rij[3]; - double spi[3], spj[3]; - double fi[3], fj[3]; - double fmi[3], fmj[3]; - double cut_soc_landau_2, cut_soc_global2; - double rsq, rd, inorm; - int *ilist,*jlist,*numneigh,**firstneigh; - - evdwl = ecoul = 0.0; - if (eflag || vflag) ev_setup(eflag,vflag); - else evflag = vflag_fdotr = 0; - cut_soc_global2 = cut_soc_global*cut_soc_global; - - double **x = atom->x; - double **f = atom->f; - double **fm = atom->fm; - double *mumag = atom->mumag; - double **sp = atom->sp; - int *type = atom->type; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - // pair spin computations - // loop over neighbors of my atoms - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - xi[0] = x[i][0]; - xi[1] = x[i][1]; - xi[2] = x[i][2]; - jlist = firstneigh[i]; - jnum = numneigh[i]; - spi[0] = sp[i][0]; - spi[1] = sp[i][1]; - spi[2] = sp[i][2]; - - // loop on neighbors - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - - spj[0] = sp[j][0]; - spj[1] = sp[j][1]; - spj[2] = sp[j][2]; - - evdwl = 0.0; - - fi[0] = fi[1] = fi[2] = 0.0; - fj[0] = fj[1] = fj[2] = 0.0; - fmi[0] = fmi[1] = fmi[2] = 0.0; - fmj[0] = fmj[1] = fmj[2] = 0.0; - rij[0] = rij[1] = rij[2] = 0.0; - - rij[0] = x[j][0] - xi[0]; - rij[1] = x[j][1] - xi[1]; - rij[2] = x[j][2] - xi[2]; - rsq = rij[0]*rij[0] + rij[1]*rij[1] + rij[2]*rij[2]; - inorm = 1.0/sqrt(rsq); - rij[0] *= inorm; - rij[1] *= inorm; - rij[2] *= inorm; - - itype = type[i]; - jtype = type[j]; - - // compute mag. and mech. components of soc - cut_soc_landau_2 = cut_soc_landau[itype][jtype]*cut_soc_landau[itype][jtype]; - if (rsq <= cut_soc_landau_2) { - compute_soc_landau(i,j,rsq,rij,fmi,fmj,spi,spj); - compute_soc_mech_landau(i,j,rsq,rij,fi,fj,spi,spj); - } - - f[i][0] += fi[0]; - f[i][1] += fi[1]; - f[i][2] += fi[2]; - fm[i][0] += fmi[0]; - fm[i][1] += fmi[1]; - fm[i][2] += fmi[2]; - -// if (newton_pair || j < nlocal) { => to be corrected - if (newton_pair_spin) { - f[j][0] += fj[0]; - f[j][1] += fj[1]; - f[j][2] += fj[2]; - fm[j][0] += fmj[0]; - fm[j][1] += fmj[1]; - fm[j][2] += fmj[2]; - } - - if (eflag) { - if (rsq <= cut_soc_landau_2) { - evdwl -= spi[0]*fmi[0]; - evdwl -= spi[1]*fmi[1]; - evdwl -= spi[2]*fmi[2]; - evdwl *= hbar; - } else evdwl = 0.0; - } - - if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair, - evdwl,ecoul,fi[0],fi[1],fi[2],rij[0],rij[1],rij[2]); - } - } - - if (vflag_fdotr) virial_fdotr_compute(); - -} - -/* ---------------------------------------------------------------------- */ - -void PairSpinSocLandau::compute_soc_landau(int i, int j, double rsq, double rij[3], double fmi[3], double fmj[3], double spi[3], double spj[3]) -{ - int *type = atom->type; - int itype, jtype; - double Kij, Kij_3, ra, scalar; - itype = type[i]; - jtype = type[j]; - - ra = rsq/K3[itype][jtype]/K3[itype][jtype]; - Kij = 4.0*K1[itype][jtype]*ra; - Kij *= (1.0-K2[itype][jtype]*ra); - Kij *= exp(-ra); - - scalar = rij[0]*spj[0]+rij[1]*spj[1]+rij[2]*spj[2]; - Kij_3 = Kij/3.0; - - fmi[0] += Kij*scalar*rij[0]-Kij_3*spj[0]; - fmi[1] += Kij*scalar*rij[1]-Kij_3*spj[1]; - fmi[2] += Kij*scalar*rij[2]-Kij_3*spj[2]; - - fmj[0] -= Kij*scalar*rij[0]+Kij_3*spi[0]; - fmj[1] -= Kij*scalar*rij[1]+Kij_3*spi[1]; - fmj[2] -= Kij*scalar*rij[2]+Kij_3*spi[2]; - -} - -/* ---------------------------------------------------------------------- */ - -void PairSpinSocLandau::compute_soc_mech_landau(int i, int j, double rsq, double rij[3], double fi[3], double fj[3], double spi[3], double spj[3]) -{ - int *type = atom->type; - int itype, jtype; - double scalar_si_sj, scalar_rij_si, scalar_rij_sj; - double K_mech, Kij, dKij, ra, rr, drij, iK3; - double t1, t2, t3; - itype = type[i]; - jtype = type[j]; - - scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]; - scalar_rij_si = rij[0]*spi[0]+rij[1]*spi[1]+rij[2]*spi[2]; - scalar_rij_sj = rij[0]*spj[0]+rij[1]*spj[1]+rij[2]*spj[2]; - - K_mech = K1_mech[itype][jtype]; - iK3 = 1.0/(K3[itype][jtype]*K3[itype][jtype]); - - drij = sqrt(rsq); - ra = rsq*iK3; - rr = drij*iK3; - - Kij *= (1.0-K2[itype][jtype]*ra); - Kij *= 4.0*K_mech*ra*exp(-ra); - - dKij = 1.0-ra-K2[itype][jtype]*ra*(2.0-ra); - dKij *= 8.0*K_mech*rr*exp(-ra); - - t1 = (dKij-2.0*Kij/drij)*scalar_rij_si*scalar_rij_sj; - t1 -= scalar_si_sj*dKij/3.0; - t2 = scalar_rij_sj*Kij/drij; - t3 = scalar_rij_si*Kij/drij; - - fi[0] += t1*rij[0]+t2*spi[0]+t3*spj[0]; - fi[1] += t1*rij[1]+t2*spi[1]+t3*spj[1]; - fi[2] += t1*rij[2]+t2*spi[2]+t3*spj[2]; - - fj[0] -= t1*rij[0]-t2*spi[0]-t3*spj[0]; - fj[1] -= t1*rij[1]-t2*spi[1]-t3*spj[1]; - fj[2] -= t1*rij[2]-t2*spi[2]-t3*spj[2]; - -} - -/* ---------------------------------------------------------------------- - allocate all arrays -------------------------------------------------------------------------- */ - -void PairSpinSocLandau::allocate() -{ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - for (int i = 1; i <= n; i++) - for (int j = i; j <= n; j++) - setflag[i][j] = 0; - - memory->create(cut_soc_landau,n+1,n+1,"pair/spin/soc/landau:cut_soc_landau"); - memory->create(K1,n+1,n+1,"pair/spin/soc/landau:K1"); - memory->create(K1_mech,n+1,n+1,"pair/spin/soc/landau:K1_mech"); - memory->create(K2,n+1,n+1,"pair/spin/soc/landau:K2"); - memory->create(K3,n+1,n+1,"pair/spin/soc/landau:K3"); - - memory->create(cutsq,n+1,n+1,"pair/spin/soc/landau:cutsq"); - -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairSpinSocLandau::settings(int narg, char **arg) -{ - if (narg < 1 || narg > 2) - error->all(FLERR,"Incorrect number of args in pair_style pair/spin command"); - - if (strcmp(update->unit_style,"metal") != 0) - error->all(FLERR,"Spin simulations require metal unit style"); - - cut_soc_global = force->numeric(FLERR,arg[0]); - - // reset cutoffs that have been explicitly set - - if (allocated) { - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i+1; j <= atom->ntypes; j++) - if (setflag[i][j]) { - cut_soc_landau[i][j] = cut_soc_global; - } - } - -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type spin pairs (only one for now) -------------------------------------------------------------------------- */ - -void PairSpinSocLandau::coeff(int narg, char **arg) -{ - const double hbar = force->hplanck/MY_2PI; - - if (!allocated) allocate(); - - // set mech_flag to 1 if magneto-mech simulation - //no longer correct: can be hybrid without magneto-mech - if (strstr(force->pair_style,"pair/spin")) { - mech_flag = 0; - } else if (strstr(force->pair_style,"hybrid/overlay")) { - mech_flag = 1; - } else error->all(FLERR,"Incorrect args in pair_style command"); - - - if (strcmp(arg[2],"neel")==0){ - if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); - soc_neel_flag = 1; - - int ilo,ihi,jlo,jhi; - force->bounds(FLERR,arg[0],atom->ntypes,ilo,ihi); - force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); - - const double rij = force->numeric(FLERR,arg[3]); - const double k1 = (force->numeric(FLERR,arg[4])); - const double k2 = force->numeric(FLERR,arg[5]); - const double k3 = force->numeric(FLERR,arg[6]); - - int count = 0; - for (int i = ilo; i <= ihi; i++) { - for (int j = MAX(jlo,i); j <= jhi; j++) { - cut_soc_landau[i][j] = rij; - K1[i][j] = k1/hbar; - if (mech_flag) { - K1_mech[i][j] = k1; - } else { - K1_mech[i][j] = 0.0; - } - K2[i][j] = k2; - K3[i][j] = k3; - setflag[i][j] = 1; - count++; - } - } - if (count == 0) error->all(FLERR,"Incorrect args in pair_style command"); - } else error->all(FLERR,"Incorrect args in pair_style command"); - -} - - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairSpinSocLandau::init_style() -{ - if (!atom->sp_flag || !atom->mumag_flag) - error->all(FLERR,"Pair spin requires atom attributes sp, mumag"); - - neighbor->request(this,instance_me); - - // check this half/full request => to be corrected -#define FULLNEI -#if defined FULLNEI - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; -#endif - -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairSpinSocLandau::init_one(int i, int j) -{ - - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - return cut_soc_global; -} - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairSpinSocLandau::write_restart(FILE *fp) -{ - write_restart_settings(fp); - - int i,j; - for (i = 1; i <= atom->ntypes; i++) - for (j = i; j <= atom->ntypes; j++) { - fwrite(&setflag[i][j],sizeof(int),1,fp); - if (setflag[i][j]) { - if (soc_neel_flag){ - fwrite(&K1[i][j],sizeof(double),1,fp); - fwrite(&K1_mech[i][j],sizeof(double),1,fp); - fwrite(&K2[i][j],sizeof(double),1,fp); - fwrite(&K3[i][j],sizeof(double),1,fp); - fwrite(&cut_soc_landau[i][j],sizeof(double),1,fp); - } - } - } -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairSpinSocLandau::read_restart(FILE *fp) -{ - read_restart_settings(fp); - - allocate(); - - int i,j; - int me = comm->me; - for (i = 1; i <= atom->ntypes; i++) { - for (j = i; j <= atom->ntypes; j++) { - if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp); - MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); - if (setflag[i][j]) { - if (me == 0) { - fread(&K1[i][j],sizeof(double),1,fp); - fread(&K1_mech[i][j],sizeof(double),1,fp); - fread(&K2[i][j],sizeof(double),1,fp); - fread(&K2[i][j],sizeof(double),1,fp); - fread(&cut_soc_landau[i][j],sizeof(double),1,fp); - } - MPI_Bcast(&K1[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&K1_mech[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&K2[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&K3[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&cut_soc_landau[i][j],1,MPI_DOUBLE,0,world); - } - } - } -} - - -/* ---------------------------------------------------------------------- - proc 0 writes to restart file -------------------------------------------------------------------------- */ - -void PairSpinSocLandau::write_restart_settings(FILE *fp) -{ - fwrite(&cut_soc_global,sizeof(double),1,fp); - fwrite(&offset_flag,sizeof(int),1,fp); - fwrite(&mix_flag,sizeof(int),1,fp); -} - -/* ---------------------------------------------------------------------- - proc 0 reads from restart file, bcasts -------------------------------------------------------------------------- */ - -void PairSpinSocLandau::read_restart_settings(FILE *fp) -{ - if (comm->me == 0) { - fread(&cut_soc_global,sizeof(double),1,fp); - fread(&offset_flag,sizeof(int),1,fp); - fread(&mix_flag,sizeof(int),1,fp); - } - MPI_Bcast(&cut_soc_global,1,MPI_DOUBLE,0,world); - MPI_Bcast(&offset_flag,1,MPI_INT,0,world); - MPI_Bcast(&mix_flag,1,MPI_INT,0,world); -} diff --git a/src/SPIN/pair_spin_soc_landau.h b/src/SPIN/pair_spin_soc_landau.h deleted file mode 100755 index 491cb9a581..0000000000 --- a/src/SPIN/pair_spin_soc_landau.h +++ /dev/null @@ -1,84 +0,0 @@ -/* -*- c++ -*- ---------------------------------------------------------- - LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator - http://lammps.sandia.gov, Sandia National Laboratories - Steve Plimpton, sjplimp@sandia.gov - - Copyright (2003) Sandia Corporation. Under the terms of Contract - DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains - certain rights in this software. This software is distributed under - the GNU General Public License. - - See the README file in the top-level LAMMPS directory. -------------------------------------------------------------------------- */ - -#ifdef PAIR_CLASS - -PairStyle(pair/spin/soc/landau,PairSpinSocLandau) - -#else - -#ifndef LMP_PAIR_SPIN_SOC_LANDAU_H -#define LMP_PAIR_SPIN_SOC_LANDAU_H - -#include "pair.h" - -namespace LAMMPS_NS { - -class PairSpinSocLandau : public Pair { - public: - PairSpinSocLandau(class LAMMPS *); - virtual ~PairSpinSocLandau(); - virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - void init_style(); - double init_one(int, int); - - void write_restart(FILE *); - void read_restart(FILE *); - void write_restart_settings(FILE *); - void read_restart_settings(FILE *); - - void compute_soc_landau(int, int, double, double rij[3], double fmi[3], double fmj[3],double spi[3], double spj[3]); - void compute_soc_mech_landau(int, int, double, double rij[3], double fi[3], double fj[3], double spi[3], double spj[3]); - - int soc_neel_flag; // soc neel flag - int mech_flag; // mech calc. flag - - double cut_soc_global; - double **cut_soc_landau; // cutoff distance exchange - - protected: - int newton_pair_spin; - double hbar; - - double **K1, **K1_mech; // exchange coeffs Kij - double **K2, **K3; // K1 in eV, K2 adim, K3 in Ang - - void allocate(); -}; - -} - -#endif -#endif - -/* ERROR/WARNING messages: - -E: Incorrect args in pair_spin command - -Self-explanatory. - -E: Spin simulations require metal unit style - -Self-explanatory. - -E: Incorrect args for pair coefficients - -Self-explanatory. Check the input script or data file. - -E: Pair spin requires atom attributes sp, mumag - -The atom style defined does not have these attributes. - -*/ diff --git a/src/SPIN/pair_spin_soc_neel.cpp b/src/SPIN/pair_spin_soc_neel.cpp index 6952e0334a..847995abbc 100755 --- a/src/SPIN/pair_spin_soc_neel.cpp +++ b/src/SPIN/pair_spin_soc_neel.cpp @@ -57,10 +57,16 @@ PairSpinSocNeel::~PairSpinSocNeel() memory->destroy(setflag); memory->destroy(cut_soc_neel); - memory->destroy(K1); - memory->destroy(K1_mech); - memory->destroy(K2); - memory->destroy(K3); + + memory->destroy(g1); + memory->destroy(g1_mech); + memory->destroy(g2); + memory->destroy(g3); + + memory->destroy(q1); + memory->destroy(q1_mech); + memory->destroy(q2); + memory->destroy(q3); memory->destroy(cutsq); } @@ -184,23 +190,63 @@ void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double eij[3], { int *type = atom->type; int itype, jtype; - double Kij, Kij_3, ra; - double scalar_i, scalar_j; + double gij, q1ij, q2ij, ra; + double pdx, pdy, pdz; + double pq1x, pq1y, pq1z; + double pq2x, pq2y, pq2z; itype = type[i]; - jtype = type[j]; - - ra = rsq/K3[itype][jtype]/K3[itype][jtype]; - Kij = 4.0*K1[itype][jtype]*ra; - Kij *= (1.0-K2[itype][jtype]*ra); - Kij *= exp(-ra); + jtype = type[j]; - scalar_i = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; - scalar_j = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2]; - Kij_3 = Kij/3.0; + // pseudo-dipolar component + ra = rsq/g3[itype][jtype]/g3[itype][jtype]; + gij = 4.0*g1[itype][jtype]*ra; + gij *= (1.0-g2[itype][jtype]*ra); + gij *= exp(-ra); - fmi[0] += Kij*scalar_i*eij[0] - Kij_3*spj[0]; - fmi[1] += Kij*scalar_i*eij[1] - Kij_3*spj[1]; - fmi[2] += Kij*scalar_i*eij[2] - Kij_3*spj[2]; + double scalar_eij_si = eij[0]*spi[0] + eij[1]*spi[1] + eij[2]*spi[2]; + double scalar_eij_sj = eij[0]*spj[0] + eij[1]*spj[1] + eij[2]*spj[2]; + double scalar_si_sj = spi[0]*spj[0] + spi[1]*spj[1] + spi[2]*spj[2]; + + double gij_eij_sj = gij*scalar_eij_sj; + double gij_3 = gij/3.0; + pdx = gij_eij_sj*eij[0] - gij_3*spj[0]; + pdy = gij_eij_sj*eij[1] - gij_3*spj[1]; + pdz = gij_eij_sj*eij[2] - gij_3*spj[2]; + + // pseudo-quadrupolar component + ra = rsq/q3[itype][jtype]/q3[itype][jtype]; + q1ij = 4.0*q1[itype][jtype]*ra; + q1ij *= (1.0-q2[itype][jtype]*ra); + q1ij *= exp(-ra); + q2ij = (-2.0*q1ij/9.0); + + pq1x = -(scalar_eij_si*scalar_eij_si - scalar_si_sj/3.0)*spj[0]/3.0; + pq1y = -(scalar_eij_si*scalar_eij_si - scalar_si_sj/3.0)*spj[1]/3.0; + pq1z = -(scalar_eij_si*scalar_eij_si - scalar_si_sj/3.0)*spj[2]/3.0; + + double pqt1 = scalar_eij_sj*scalar_eij_sj-scalar_si_sj/3.0; + pq1x += pqt1*(2.0*scalar_eij_si*eij[0] - spj[0]/3.0); + pq1y += pqt1*(2.0*scalar_eij_si*eij[1] - spj[1]/3.0); + pq1z += pqt1*(2.0*scalar_eij_si*eij[2] - spj[2]/3.0); + + pq1x *= q1ij; + pq1y *= q1ij; + pq1z *= q1ij; + + double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; + double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; + pq2x = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[0] + scalar_eij_sj_3*eij[0]; + pq2y = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[1] + scalar_eij_sj_3*eij[1]; + pq2z = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[2] + scalar_eij_sj_3*eij[2]; + + pq2x *= q2ij; + pq2y *= q2ij; + pq2z *= q2ij; + + // summing three contributions + fmi[0] += (pdx + pq1x + pq2x); + fmi[1] += (pdy + pq1y + pq2y); + fmi[2] += (pdz + pq1z + pq2z); } @@ -210,39 +256,108 @@ void PairSpinSocNeel::compute_soc_mech_neel(int i, int j, double rsq, double eij { int *type = atom->type; int itype, jtype; - double scalar_si_sj, scalar_eij_si, scalar_eij_sj; - double K_mech, Kij, dKij, ra, rr, drij, iK3; - double t1, t2, t3; + double g_mech, gij, dgij; + double q_mech, q1ij, dq1ij; + double q2ij, dq2ij; + double pdx, pdy, pdz; + double pq1x, pq1y, pq1z; + double pq2x, pq2y, pq2z; + double ra, rr, drij, ig3, iq3; itype = type[i]; jtype = type[j]; drij = sqrt(rsq); - scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]; - scalar_eij_si = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2]; - scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; + double scalar_si_sj = spi[0]*spj[0]+spi[1]*spj[1]+spi[2]*spj[2]; + double scalar_eij_si = eij[0]*spi[0]+eij[1]*spi[1]+eij[2]*spi[2]; + double scalar_eij_sj = eij[0]*spj[0]+eij[1]*spj[1]+eij[2]*spj[2]; - K_mech = K1_mech[itype][jtype]; - iK3 = 1.0/(K3[itype][jtype]*K3[itype][jtype]); + // pseudo-dipolar component + g_mech = g1_mech[itype][jtype]; + ig3 = 1.0/(g3[itype][jtype]*g3[itype][jtype]); - ra = rsq*iK3; - rr = drij*iK3; + ra = rsq*ig3; + rr = drij*ig3; - Kij = 4.0*K_mech*ra; - Kij *= (1.0-K2[itype][jtype]*ra); - Kij *= exp(-ra); + gij = 4.0*g_mech*ra; + gij *= (1.0-g2[itype][jtype]*ra); + gij *= exp(-ra); - dKij = 1.0-ra-K2[itype][jtype]*ra*(2.0-ra); - dKij *= 8.0*K_mech*rr*exp(-ra); + dgij = 1.0-ra-g2[itype][jtype]*ra*(2.0-ra); + dgij *= 8.0*g_mech*rr*exp(-ra); - t1 = (dKij-2.0*Kij/drij)*scalar_eij_si*scalar_eij_sj; - t1 -= scalar_si_sj*dKij/3.0; - t2 = scalar_eij_sj*Kij/drij; - t3 = scalar_eij_si*Kij/drij; + // this 2.0*gij/drij is in Beaujouan calc. but not recovered yet + //double pdt1 = dgij*scalar_eij_si*scalar_eij_sj; + double pdt1 = (dgij-2.0*gij/drij)*scalar_eij_si*scalar_eij_sj; + pdt1 -= scalar_si_sj*dgij/3.0; + double pdt2 = scalar_eij_sj*gij/drij; + double pdt3 = scalar_eij_si*gij/drij; + pdx = -(pdt1*eij[0] + pdt2*spi[0] + pdt3*spj[0]); + pdy = -(pdt1*eij[1] + pdt2*spi[1] + pdt3*spj[1]); + pdz = -(pdt1*eij[2] + pdt2*spi[2] + pdt3*spj[2]); - fi[0] -= (t1*eij[0] + t2*spi[0] + t3*spj[0]); - fi[1] -= (t1*eij[1] + t2*spi[1] + t3*spj[1]); - fi[2] -= (t1*eij[2] + t2*spi[2] + t3*spj[2]); + // pseudo-quadrupolar component + q_mech = q1_mech[itype][jtype]; + iq3 = 1.0/(q3[itype][jtype]*q3[itype][jtype]); + + ra = rsq*iq3; + rr = drij*iq3; + + q1ij = 4.0*q_mech*ra; + q1ij *= (1.0-q2[itype][jtype]*ra); + q1ij *= exp(-ra); + q2ij = -2.0*q1ij/9.0; + + dq1ij = 1.0-ra-q2[itype][jtype]*ra*(2.0-ra); + dq1ij *= 8.0*q_mech*rr*exp(-ra); + dq2ij = -2.0*dq1ij/9.0; + + double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; + double scalar_eij_sj_2 = scalar_eij_sj*scalar_eij_sj; + double pqt1 = scalar_eij_si_2 - scalar_si_sj/3.0; + double pqt2 = scalar_eij_sj_2 - scalar_si_sj/3.0; + pq1x = dq1ij * pqt1 * pqt2 * eij[0]; + pq1y = dq1ij * pqt1 * pqt2 * eij[1]; + pq1z = dq1ij * pqt1 * pqt2 * eij[2]; + + double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; + double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; + double scalar_si_sj_2 = scalar_si_sj*scalar_si_sj; + double pqt3 = 2.0*scalar_eij_si*scalar_eij_sj_3/drij; + double pqt4 = 2.0*scalar_eij_sj*scalar_eij_si_3/drij; + double pqt5 = -2.0*scalar_si_sj*scalar_eij_si/(3.0*drij); + double pqt6 = -2.0*scalar_si_sj*scalar_eij_sj/(3.0*drij); + pq1x += q1ij*(pqt3*spi[0]+pqt4*spj[0]+pqt5*spi[0]+pqt6*spi[0]); + pq1y += q1ij*(pqt3*spi[1]+pqt4*spj[1]+pqt5*spi[1]+pqt6*spj[1]); + pq1z += q1ij*(pqt3*spi[2]+pqt4*spj[2]+pqt5*spi[2]+pqt6*spj[2]); + double pqt7 = 4.0*scalar_eij_si_2*scalar_eij_sj_2/drij; + double pqt8 = 2.0*scalar_si_sj_2*scalar_eij_sj/(3.0*drij); + double pqt9 = 2.0*scalar_si_sj_2*scalar_eij_si/(3.0*drij); + pq1x -= q1ij*(pqt7 + pqt8 + pqt9)*eij[0]; + pq1y -= q1ij*(pqt7 + pqt8 + pqt9)*eij[1]; + pq1z -= q1ij*(pqt7 + pqt8 + pqt9)*eij[2]; + + double pqt10 = scalar_eij_sj*scalar_eij_si_3; + double pqt11 = scalar_eij_si*scalar_eij_sj_3; + pq2x = dq2ij*(pqt10 + pqt11)*eij[0]; + pq2y = dq2ij*(pqt10 + pqt11)*eij[1]; + pq2z = dq2ij*(pqt10 + pqt11)*eij[2]; + double pqt12 = scalar_eij_si_3/drij; + double pqt13 = scalar_eij_sj_3/drij; + double pqt14 = 3.0*scalar_eij_sj*scalar_eij_si_2/drij; + double pqt15 = 3.0*scalar_eij_si*scalar_eij_sj_2/drij; + pq2x += q2ij*((pqt12+pqt15)*spj[0]+(pqt13+pqt14)*spi[0]); + pq2y += q2ij*((pqt12+pqt15)*spj[1]+(pqt13+pqt14)*spi[1]); + pq2z += q2ij*((pqt12+pqt15)*spj[2]+(pqt13+pqt14)*spi[2]); + double pqt16 = 4.0*scalar_eij_sj*scalar_eij_si_3/drij; + double pqt17 = 4.0*scalar_eij_si*scalar_eij_sj_3/drij; + pq2x -= q2ij*(pqt16 + pqt17)*eij[0]; + pq2y -= q2ij*(pqt16 + pqt17)*eij[1]; + pq2z -= q2ij*(pqt16 + pqt17)*eij[2]; + + fi[0] = pdx + pq1x + pq2x; + fi[2] = pdy + pq1y + pq2y; + fi[3] = pdz + pq1z + pq2z; } @@ -261,10 +376,16 @@ void PairSpinSocNeel::allocate() setflag[i][j] = 0; memory->create(cut_soc_neel,n+1,n+1,"pair/spin/soc/neel:cut_soc_neel"); - memory->create(K1,n+1,n+1,"pair/spin/soc/neel:K1"); - memory->create(K1_mech,n+1,n+1,"pair/spin/soc/neel:K1_mech"); - memory->create(K2,n+1,n+1,"pair/spin/soc/neel:K2"); - memory->create(K3,n+1,n+1,"pair/spin/soc/neel:K3"); + + memory->create(g1,n+1,n+1,"pair/spin/soc/neel:g1"); + memory->create(g1_mech,n+1,n+1,"pair/spin/soc/neel:g1_mech"); + memory->create(g2,n+1,n+1,"pair/spin/soc/neel:g2"); + memory->create(g3,n+1,n+1,"pair/spin/soc/neel:g3"); + + memory->create(q1,n+1,n+1,"pair/spin/soc/neel:q1"); + memory->create(q1_mech,n+1,n+1,"pair/spin/soc/neel:q1_mech"); + memory->create(q2,n+1,n+1,"pair/spin/soc/neel:q2"); + memory->create(q3,n+1,n+1,"pair/spin/soc/neel:q3"); memory->create(cutsq,n+1,n+1,"pair/spin/soc/neel:cutsq"); @@ -318,8 +439,8 @@ void PairSpinSocNeel::coeff(int narg, char **arg) } else error->all(FLERR,"Incorrect args in pair_style command"); - if (strcmp(arg[2],"neel")==0){ - if (narg != 7) error->all(FLERR,"Incorrect args in pair_style command"); + if (strcmp(arg[2],"neel") == 0){ + if (narg != 10) error->all(FLERR,"Incorrect args in pair_style command"); soc_neel_flag = 1; int ilo,ihi,jlo,jhi; @@ -327,22 +448,29 @@ void PairSpinSocNeel::coeff(int narg, char **arg) force->bounds(FLERR,arg[1],atom->ntypes,jlo,jhi); const double rij = force->numeric(FLERR,arg[3]); - const double k1 = (force->numeric(FLERR,arg[4])); + const double k1 = force->numeric(FLERR,arg[4]); const double k2 = force->numeric(FLERR,arg[5]); const double k3 = force->numeric(FLERR,arg[6]); + const double l1 = force->numeric(FLERR,arg[7]); + const double l2 = force->numeric(FLERR,arg[8]); + const double l3 = force->numeric(FLERR,arg[9]); int count = 0; for (int i = ilo; i <= ihi; i++) { for (int j = MAX(jlo,i); j <= jhi; j++) { cut_soc_neel[i][j] = rij; - K1[i][j] = k1/hbar; + g1[i][j] = k1/hbar; + q1[i][j] = l1/hbar; if (soc_mech_flag) { - K1_mech[i][j] = k1; + g1_mech[i][j] = k1; + q1_mech[i][j] = l1; } else { - K1_mech[i][j] = 0.0; + g1_mech[i][j] = 0.0; } - K2[i][j] = k2; - K3[i][j] = k3; + g2[i][j] = k2; + g3[i][j] = k3; + q2[i][j] = l2; + q3[i][j] = l3; setflag[i][j] = 1; count++; } @@ -396,10 +524,14 @@ void PairSpinSocNeel::write_restart(FILE *fp) fwrite(&setflag[i][j],sizeof(int),1,fp); if (setflag[i][j]) { if (soc_neel_flag){ - fwrite(&K1[i][j],sizeof(double),1,fp); - fwrite(&K1_mech[i][j],sizeof(double),1,fp); - fwrite(&K2[i][j],sizeof(double),1,fp); - fwrite(&K3[i][j],sizeof(double),1,fp); + fwrite(&g1[i][j],sizeof(double),1,fp); + fwrite(&g1_mech[i][j],sizeof(double),1,fp); + fwrite(&g2[i][j],sizeof(double),1,fp); + fwrite(&g3[i][j],sizeof(double),1,fp); + fwrite(&q1[i][j],sizeof(double),1,fp); + fwrite(&q1_mech[i][j],sizeof(double),1,fp); + fwrite(&q2[i][j],sizeof(double),1,fp); + fwrite(&q3[i][j],sizeof(double),1,fp); fwrite(&cut_soc_neel[i][j],sizeof(double),1,fp); } } @@ -424,16 +556,24 @@ void PairSpinSocNeel::read_restart(FILE *fp) MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world); if (setflag[i][j]) { if (me == 0) { - fread(&K1[i][j],sizeof(double),1,fp); - fread(&K1_mech[i][j],sizeof(double),1,fp); - fread(&K2[i][j],sizeof(double),1,fp); - fread(&K2[i][j],sizeof(double),1,fp); + fread(&g1[i][j],sizeof(double),1,fp); + fread(&g1_mech[i][j],sizeof(double),1,fp); + fread(&g2[i][j],sizeof(double),1,fp); + fread(&g2[i][j],sizeof(double),1,fp); + fread(&q1[i][j],sizeof(double),1,fp); + fread(&q1_mech[i][j],sizeof(double),1,fp); + fread(&q2[i][j],sizeof(double),1,fp); + fread(&q2[i][j],sizeof(double),1,fp); fread(&cut_soc_neel[i][j],sizeof(double),1,fp); } - MPI_Bcast(&K1[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&K1_mech[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&K2[i][j],1,MPI_DOUBLE,0,world); - MPI_Bcast(&K3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&g1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&g1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&g2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&g3[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&q1[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&q1_mech[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&q2[i][j],1,MPI_DOUBLE,0,world); + MPI_Bcast(&q3[i][j],1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_soc_neel[i][j],1,MPI_DOUBLE,0,world); } } diff --git a/src/SPIN/pair_spin_soc_neel.h b/src/SPIN/pair_spin_soc_neel.h index b02731b214..8eb21fb26b 100755 --- a/src/SPIN/pair_spin_soc_neel.h +++ b/src/SPIN/pair_spin_soc_neel.h @@ -49,11 +49,15 @@ class PairSpinSocNeel : public Pair { double **cut_soc_neel; // cutoff distance exchange protected: - //int newton_pair_spin; double hbar; - double **K1, **K1_mech; // exchange coeffs Kij - double **K2, **K3; // K1 in eV, K2 adim, K3 in Ang + // pseudo-dipolar coeff. + double **g1, **g1_mech; // exchange coeffs gij + double **g2, **g3; // g1 in eV, g2 adim, g3 in Ang + + // pseudo-quadrupolar coeff. + double **q1, **q1_mech; // exchange coeffs qij + double **q2, **q3; // q1 in eV, q2 adim, q3 in Ang void allocate(); }; From e4c6c46b4cdaa312dfeeafe420b3c466f23390e3 Mon Sep 17 00:00:00 2001 From: julient31 Date: Thu, 1 Mar 2018 09:03:20 -0700 Subject: [PATCH 061/158] Commit JT 010318 (before APS) --- examples/SPIN/bfo/in.spin.bfo | 3 +- .../Co_PurjaPun_2012.eam.alloy | 0 .../in.spin.cobalt_fcc} | 6 +- .../cobalt_hcp/Co_PurjaPun_2012.eam.alloy | 6006 +++++++++++++++++ .../exchange_fit_hcp_co/exchange_fit.py | 32 + .../exchange_fit_hcp_co/exchange_hcp_co.dat | 9 + examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp | 60 + examples/SPIN/dev/in.spin.cobalt | 18 +- src/SPIN/fix_integration_spin.cpp | 1 - src/SPIN/pair_spin_soc_neel.cpp | 32 +- 10 files changed, 6143 insertions(+), 24 deletions(-) rename examples/SPIN/{cobalt => cobalt_fcc}/Co_PurjaPun_2012.eam.alloy (100%) rename examples/SPIN/{cobalt/in.spin.cobalt => cobalt_fcc/in.spin.cobalt_fcc} (82%) create mode 100644 examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy create mode 100644 examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_fit.py create mode 100644 examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_hcp_co.dat create mode 100644 examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp diff --git a/examples/SPIN/bfo/in.spin.bfo b/examples/SPIN/bfo/in.spin.bfo index 66e0f3f785..c6c73e531d 100644 --- a/examples/SPIN/bfo/in.spin.bfo +++ b/examples/SPIN/bfo/in.spin.bfo @@ -23,8 +23,7 @@ set group all spin/random 11 2.50 pair_style hybrid/overlay pair/spin/exchange 6.0 pair/spin/me 4.5 pair_coeff * * pair/spin/exchange exchange 6.0 -0.01575 0.0 1.965 -#pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 1.0 -pair_coeff * * pair/spin/me me 4.5 0.00109 1.0 1.0 1.0 +pair_coeff * * pair/spin/me me 4.5 0.000109 1.0 1.0 1.0 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 diff --git a/examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy similarity index 100% rename from examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy rename to examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy diff --git a/examples/SPIN/cobalt/in.spin.cobalt b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc similarity index 82% rename from examples/SPIN/cobalt/in.spin.cobalt rename to examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc index 74523dfb70..0d30cfd703 100644 --- a/examples/SPIN/cobalt/in.spin.cobalt +++ b/examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc @@ -22,11 +22,9 @@ mass 1 58.93 set group all spin/random 31 1.72 velocity all create 100 4928459 rot yes dist gaussian -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 -pair_coeff * * eam/alloy ../examples/SPIN/cobalt/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * eam/alloy ../examples/SPIN/cobalt_fcc/Co_PurjaPun_2012.eam.alloy Co pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 @@ -55,5 +53,5 @@ thermo 10 #dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz -run 10 +run 500 diff --git a/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy b/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy new file mode 100644 index 0000000000..3af058baf7 --- /dev/null +++ b/examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy @@ -0,0 +1,6006 @@ +Cobalt EAM potential: G. P. Purja Pun and Y. Mishin, Phys. Rev. B xx, 004100 (2012) (in press) +Data below r = 1.5 A is extrapolated. F(Rho) data not extrapolated. +Created on Wed Sep 26 17:29:54 2012 +1 Co +10000 4.788742913000000e-04 10000 6.499539000000001e-04 6.499539000000000e+00 +27 5.893320000000000e+01 2.507000000000000e+00 hcp + -1.680303080000000e-02 -1.879913964471138e-02 -2.091739081044659e-02 -2.303564197615629e-02 -2.503175082079116e-02 + -2.681996612041136e-02 -2.846010103933253e-02 -3.003179469400266e-02 -3.154842562124295e-02 -3.300931506782415e-02 + -3.442381570000001e-02 -3.580233366714632e-02 -3.714945763166951e-02 -3.846832763111274e-02 -3.976210669053554e-02 + -4.103374908125148e-02 -4.228535107207521e-02 -4.351872320172212e-02 -4.473539109100971e-02 -4.593674531110434e-02 + -4.712392115246503e-02 -4.829795108118731e-02 -4.945971154662068e-02 -5.061001094949964e-02 -5.174954151284258e-02 + -5.287894548568519e-02 -5.399878139884967e-02 -5.510957102742049e-02 -5.621177284174523e-02 -5.730581735016625e-02 + -5.839208651773948e-02 -5.947094067448531e-02 -6.054270215356945e-02 -6.160767623453070e-02 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2.386523210361943e-06 2.296598552297165e-06 2.209228971591383e-06 2.124366069775506e-06 + 2.041961906232304e-06 1.961969019732135e-06 1.884340423438541e-06 1.809029507182080e-06 1.735990071613592e-06 + 1.665176534356502e-06 1.596543687803830e-06 1.530046658503296e-06 1.465641105678908e-06 1.403283128309336e-06 + 1.342929271825179e-06 1.284536503035511e-06 1.228062233226246e-06 1.173464436795038e-06 1.120701460082181e-06 + 1.069732028902882e-06 1.020515399241352e-06 9.730112822753146e-07 9.271798002921477e-07 8.829815278752155e-07 + 8.403775374680640e-07 7.993293716485992e-07 7.597989809176624e-07 7.217487560416926e-07 6.851415619710593e-07 + 6.499407524191172e-07 6.161100929136179e-07 5.836137918783888e-07 5.524166028233452e-07 5.224836968385216e-07 + 4.937806609639881e-07 4.662735849361845e-07 4.399289991547822e-07 4.147139110260500e-07 3.905957813609555e-07 + 3.675425084859321e-07 3.455225231396512e-07 3.245046871736890e-07 3.044582778536548e-07 2.853530928283095e-07 + 2.671593859185241e-07 2.498478511400059e-07 2.333896726605378e-07 2.177564985206194e-07 2.029204500538344e-07 + 1.888541210793108e-07 1.755305458522738e-07 1.629232393506973e-07 1.510062144201093e-07 1.397539174372155e-07 + 1.291412703741045e-07 1.191437050672961e-07 1.097370923617762e-07 1.008977778162274e-07 9.260259669902208e-08 + 8.482883141984319e-08 7.755426670738778e-08 7.075715683240311e-08 6.441620467100832e-08 5.851063608240125e-08 + 5.302013495440350e-08 4.792483459927075e-08 4.320538955913144e-08 3.884291294265582e-08 3.481898425658018e-08 + 3.111569527451850e-08 2.771559342817648e-08 2.460171067137196e-08 2.175758348333717e-08 1.916719757773861e-08 + 1.681503457183268e-08 1.468607978947252e-08 1.276576812429566e-08 1.104003874048358e-08 9.495328649625366e-09 + 8.118528715645258e-09 6.897042498203040e-09 5.818760232281117e-09 4.872032311209139e-09 4.045732447740840e-09 + 3.329210679517489e-09 2.712284881132093e-09 2.185301687016959e-09 1.739076161987666e-09 1.364901589086205e-09 + 1.054599065845252e-09 8.004535320102697e-10 5.952414597054672e-10 4.322622496028902e-10 3.052766304104823e-10 + 2.085502003918036e-10 1.368642901349301e-10 8.546164059834664e-11 5.010215808832263e-11 2.705311520847365e-11 + 1.304599438344934e-11 5.339090781311160e-12 1.692041320615927e-12 3.321208355096226e-13 6.781366937015517e-15 diff --git a/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_fit.py b/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_fit.py new file mode 100644 index 0000000000..fa7dba417e --- /dev/null +++ b/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_fit.py @@ -0,0 +1,32 @@ +#Program fitting the exchange interaction +#Model curve: Bethe-Slater function +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * + +print("Loop begin") + +#Definition of the Bethe-Slater function +def func(x,a,b,c): + return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2) + +#Exchange coeff table (data to fit) +rdata, Jdata = np.loadtxt('exchange_hcp_co.dat', usecols=(0,1), unpack=True) +plt.plot(rdata, Jdata, 'b-', label='data') + +#Perform the fit +popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.])) +plt.plot(rdata, func(rdata, *popt), 'r--', label='fit') + +#Print the fitted params +print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt)) + +#Ploting the result +plt.xlabel('r_ij') +pylab.xlim([0,6.5]) +plt.ylabel('J_ij') +plt.legend() +plt.show() + +print("Loop end") diff --git a/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_hcp_co.dat b/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_hcp_co.dat new file mode 100644 index 0000000000..0968fa3edb --- /dev/null +++ b/examples/SPIN/cobalt_hcp/exchange_fit_hcp_co/exchange_hcp_co.dat @@ -0,0 +1,9 @@ +2.25569176882662 73.37931034482759 +2.3817863397548162 47.99999999999999 +2.4518388791593697 34.39080459770115 +2.507880910683012 31.816091954022987 +2.5359019264448337 28.137931034482747 +2.5779334500875657 25.011494252873554 +2.6339754816112086 19.126436781609186 +2.760070052539404 13.241379310344826 +3.5446584938704033 6.068965517241367 diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp new file mode 100644 index 0000000000..68a9316e3b --- /dev/null +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -0,0 +1,60 @@ +# fcc cobalt in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# check why? +atom_modify map array + +#lattice hcp 2.5071 2.5071 4.0695 +lattice hcp 2.5071 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for cobalt + +mass 1 58.93 + +set group all spin/random 31 1.72 +velocity all create 100 4928459 rot yes dist gaussian + +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * pair/spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 +#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all force/spin zeeman 0.01 0.0 0.0 1.0 +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all integration/spin lattice yes + +timestep 0.0001 + + +compute out_mag all compute/spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] +variable mag_force equal f_1 + +thermo_style custom step time v_magnorm v_emag temp etotal +thermo 10 + +dump 1 all custom 50 dump_cobalt.lammpstrj type x y z spx spy spz + +run 1000 + diff --git a/examples/SPIN/dev/in.spin.cobalt b/examples/SPIN/dev/in.spin.cobalt index bdb71523e0..8ab9843174 100644 --- a/examples/SPIN/dev/in.spin.cobalt +++ b/examples/SPIN/dev/in.spin.cobalt @@ -48,8 +48,8 @@ velocity all create 200 4928459 rot yes dist gaussian #Magneto-mechanic interactions for bulk fcc Cobalt #pair_style pair/spin/exchange 4.0 #pair_style eam/alloy -#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 -pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 +pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair/spin/soc/neel 4.0 +#pair_style hybrid/overlay eam/alloy pair/spin/exchange 4.0 pair_coeff * * eam/alloy ../examples/SPIN/dev/Co_PurjaPun_2012.eam.alloy Co #pair_coeff * * ../Co_PurjaPun_2012.eam.alloy Co @@ -69,7 +69,7 @@ pair_coeff * * pair/spin/exchange exchange 4.0 0.0446928 0.003496 1.4885 #type i and j | interaction type | cutoff | K1 (eV) | K2 (adim) | K3 (Ang) (for SOC) #pair_coeff * * pair/spin/soc/neel neel 4.0 0.003330282 0.864159 2.13731 -#pair_coeff * * pair/spin/soc/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 +pair_coeff * * pair/spin/soc/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 #pair_coeff * * pair/spin/soc/neel neel 4.0 0.0 0.864159 2.13731 @@ -81,13 +81,13 @@ neigh_modify every 10 check yes delay 20 #Magnetic field fix #Type | Intensity (T or eV) | Direction -fix 1 all force/spin zeeman 10.0 0.0 0.0 1.0 +fix 1 all force/spin zeeman 0.0 0.0 0.0 1.0 #fix 1 all force/spin anisotropy 0.01 0.0 0.0 1.0 #Fix Langevin spins (merging damping and temperature) #Temp | Alpha_trans | Alpha_long | Seed -#fix 2 all langevin/spin 0.0 0.1 0.0 21 -fix 2 all langevin/spin 0.0 0.1 21 +#fix 2 all langevin/spin 0.0 0.1 21 +fix 2 all langevin/spin 0.0 0.0 21 #Magnetic integration fix fix 3 all integration/spin lattice yes @@ -116,8 +116,8 @@ variable emag equal c_out_mag[5] variable tmag equal c_out_mag[6] thermo 50 -thermo_style custom step time v_magx v_magy v_magy v_magnorm v_emag v_tmag -#thermo_style custom step time pe ke v_emag +#thermo_style custom step time v_magx v_magy v_magy v_magnorm v_emag v_tmag +thermo_style custom step time pe ke v_emag etotal thermo_modify format float %20.15g #Dump the positions and spin directions of magnetic particles (vmd format) @@ -125,5 +125,5 @@ thermo_modify format float %20.15g #Running the simulations for N timesteps #run 10 -run 100 +run 20000 diff --git a/src/SPIN/fix_integration_spin.cpp b/src/SPIN/fix_integration_spin.cpp index b5b0247a35..7581546f3e 100644 --- a/src/SPIN/fix_integration_spin.cpp +++ b/src/SPIN/fix_integration_spin.cpp @@ -40,7 +40,6 @@ #include "pair_spin_me.h" #include "pair_spin_soc_dmi.h" #include "pair_spin_soc_neel.h" -#include "pair_spin_soc_landau.h" #include "respa.h" #include "update.h" diff --git a/src/SPIN/pair_spin_soc_neel.cpp b/src/SPIN/pair_spin_soc_neel.cpp index 847995abbc..346edc15b8 100755 --- a/src/SPIN/pair_spin_soc_neel.cpp +++ b/src/SPIN/pair_spin_soc_neel.cpp @@ -220,11 +220,12 @@ void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double eij[3], q1ij *= exp(-ra); q2ij = (-2.0*q1ij/9.0); - pq1x = -(scalar_eij_si*scalar_eij_si - scalar_si_sj/3.0)*spj[0]/3.0; - pq1y = -(scalar_eij_si*scalar_eij_si - scalar_si_sj/3.0)*spj[1]/3.0; - pq1z = -(scalar_eij_si*scalar_eij_si - scalar_si_sj/3.0)*spj[2]/3.0; + double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; + pq1x = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[0]/3.0; + pq1y = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[1]/3.0; + pq1z = -(scalar_eij_si_2*scalar_eij_si_2 - scalar_si_sj/3.0)*spj[2]/3.0; - double pqt1 = scalar_eij_sj*scalar_eij_sj-scalar_si_sj/3.0; + double pqt1 = (scalar_eij_sj*scalar_eij_sj-scalar_si_sj/3.0); pq1x += pqt1*(2.0*scalar_eij_si*eij[0] - spj[0]/3.0); pq1y += pqt1*(2.0*scalar_eij_si*eij[1] - spj[1]/3.0); pq1z += pqt1*(2.0*scalar_eij_si*eij[2] - spj[2]/3.0); @@ -233,7 +234,6 @@ void PairSpinSocNeel::compute_soc_neel(int i, int j, double rsq, double eij[3], pq1y *= q1ij; pq1z *= q1ij; - double scalar_eij_si_2 = scalar_eij_si*scalar_eij_si; double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; pq2x = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[0] + scalar_eij_sj_3*eij[0]; pq2y = 3.0*scalar_eij_si_2*scalar_eij_sj*eij[1] + scalar_eij_sj_3*eij[1]; @@ -286,8 +286,6 @@ void PairSpinSocNeel::compute_soc_mech_neel(int i, int j, double rsq, double eij dgij = 1.0-ra-g2[itype][jtype]*ra*(2.0-ra); dgij *= 8.0*g_mech*rr*exp(-ra); - // this 2.0*gij/drij is in Beaujouan calc. but not recovered yet - //double pdt1 = dgij*scalar_eij_si*scalar_eij_sj; double pdt1 = (dgij-2.0*gij/drij)*scalar_eij_si*scalar_eij_sj; pdt1 -= scalar_si_sj*dgij/3.0; double pdt2 = scalar_eij_sj*gij/drij; @@ -323,13 +321,20 @@ void PairSpinSocNeel::compute_soc_mech_neel(int i, int j, double rsq, double eij double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; double scalar_si_sj_2 = scalar_si_sj*scalar_si_sj; - double pqt3 = 2.0*scalar_eij_si*scalar_eij_sj_3/drij; +/* double pqt3 = 2.0*scalar_eij_si*scalar_eij_sj_3/drij; double pqt4 = 2.0*scalar_eij_sj*scalar_eij_si_3/drij; double pqt5 = -2.0*scalar_si_sj*scalar_eij_si/(3.0*drij); double pqt6 = -2.0*scalar_si_sj*scalar_eij_sj/(3.0*drij); +// pq1x += q1ij*(spi[0]*(pqt3+pqt6) + spj[0]*(pqt4+)); pq1x += q1ij*(pqt3*spi[0]+pqt4*spj[0]+pqt5*spi[0]+pqt6*spi[0]); pq1y += q1ij*(pqt3*spi[1]+pqt4*spj[1]+pqt5*spi[1]+pqt6*spj[1]); pq1z += q1ij*(pqt3*spi[2]+pqt4*spj[2]+pqt5*spi[2]+pqt6*spj[2]); +*/ + double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij; + double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij; + pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]); + pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]); + pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]); double pqt7 = 4.0*scalar_eij_si_2*scalar_eij_sj_2/drij; double pqt8 = 2.0*scalar_si_sj_2*scalar_eij_sj/(3.0*drij); double pqt9 = 2.0*scalar_si_sj_2*scalar_eij_si/(3.0*drij); @@ -337,11 +342,22 @@ void PairSpinSocNeel::compute_soc_mech_neel(int i, int j, double rsq, double eij pq1y -= q1ij*(pqt7 + pqt8 + pqt9)*eij[1]; pq1z -= q1ij*(pqt7 + pqt8 + pqt9)*eij[2]; +/* + double pqt3 = 2.0*scalar_eij_si*(scalar_eij_sj_2-scalar_si_sj/3.0)/drij; + double pqt4 = 2.0*scalar_eij_sj*(scalar_eij_si_2-scalar_si_sj/3.0)/drij; + pq1x += q1ij*(pqt3*spi[0] + pqt4*spj[0]); + pq1y += q1ij*(pqt3*spi[1] + pqt4*spj[1]); + pq1z += q1ij*(pqt3*spi[2] + pqt4*spj[2]); +*/ + + //double scalar_eij_si_3 = scalar_eij_si*scalar_eij_si*scalar_eij_si; + //double scalar_eij_sj_3 = scalar_eij_sj*scalar_eij_sj*scalar_eij_sj; double pqt10 = scalar_eij_sj*scalar_eij_si_3; double pqt11 = scalar_eij_si*scalar_eij_sj_3; pq2x = dq2ij*(pqt10 + pqt11)*eij[0]; pq2y = dq2ij*(pqt10 + pqt11)*eij[1]; pq2z = dq2ij*(pqt10 + pqt11)*eij[2]; + double pqt12 = scalar_eij_si_3/drij; double pqt13 = scalar_eij_sj_3/drij; double pqt14 = 3.0*scalar_eij_sj*scalar_eij_si_2/drij; From 2a3b93ca3dd33cb9e67df3f08d25dd173319d8a5 Mon Sep 17 00:00:00 2001 From: julient31 Date: Tue, 20 Mar 2018 11:30:19 -0600 Subject: [PATCH 062/158] First commits last version doc --- .../fix_integration_spin_stdecomposition.jpg | Bin 61028 -> 171962 bytes doc/src/Eqs/fix_langevin_spin_sLLG.jpg | Bin 10824 -> 25663 bytes doc/src/Eqs/force_spin_aniso.jpg | Bin 8079 -> 18405 bytes doc/src/Eqs/force_spin_zeeman.jpg | Bin 7483 -> 20886 bytes doc/src/Eqs/pair_spin_exchange_forces.jpg | Bin 16283 -> 43983 bytes doc/src/Eqs/pair_spin_exchange_function.jpg | Bin 13642 -> 32386 bytes .../Eqs/pair_spin_exchange_interaction.jpg | Bin 7154 -> 20969 bytes doc/src/Eqs/pair_spin_me_forces.jpg | Bin 15552 -> 42008 bytes doc/src/Eqs/pair_spin_me_interaction.jpg | Bin 17288 -> 23008 bytes doc/src/Eqs/pair_spin_soc_dmi_interaction.jpg | Bin 8128 -> 21251 bytes doc/src/fix_langevin_spin.txt | 2 +- examples/SPIN/cobalt_fcc/in.spin.cobalt_fcc | 6 ++-- .../exchange_bcc_iron.dat | 3 ++ .../exchange_fit_bcc_iron/exchange_fit.py | 32 ++++++++++++++++++ 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